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

class GB1GridFn¶

Public Functions

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

virtual void reset(long shell_type0, const double *r0, const double *point)¶

void cart_to_pure()¶

const long get_shell_type0() const¶

long get_dim_work()¶

long get_dim_output()¶

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

Protected Attributes

long shell_type0¶

const long dim_work¶

const long dim_output¶

const double *r0¶

const double *point¶

IterPow1 i1p¶

class GB1ExpGridFn¶

Public Functions

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

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

Protected Attributes

long nfn¶

class GB1ExpGridOrbitalFn¶

Public Functions

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

virtual void add(double coeff, double alpha0, const double *scales0)¶

virtual void compute_point_from_exp(double *work_basis, double *coeffs, long nbasis, double *output)¶

Protected Attributes

long *iorbs¶

long norb¶

class GB1DMGridFn¶

Public Functions

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

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

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

class GB1DMGridDensityFn¶

Public Functions

GB1DMGridDensityFn(long max_shell_type)¶

virtual void reset(long _shell_type0, const double *_r0, const double *_point)¶

virtual void add(double coeff, double alpha0, const double *scales0)¶

virtual void compute_point_from_dm(double *work_basis, double *dm, long nbasis, double *output, double epsilon, double *dmmaxrow)¶

virtual void compute_fock_from_pot(double *pot, double *work_basis, long nbasis, double *output)¶

Private Members

double poly_work[MAX_NCART_CUMUL-1]¶

long offset¶

class GB1DMGridGradientFn¶

Public Functions

GB1DMGridGradientFn(long max_shell_type)¶

virtual void add(double coeff, double alpha0, const double *scales0)¶

virtual void compute_point_from_dm(double *work_basis, double *dm, long nbasis, double *output, double epsilon, double *dmmaxrow)¶

virtual void compute_fock_from_pot(double *pot, double *work_basis, long nbasis, double *output)¶

class GB1DMGridKineticFn¶

Public Functions

GB1DMGridKineticFn(long max_shell_type)¶

virtual void add(double coeff, double alpha0, const double *scales0)¶

virtual void compute_point_from_dm(double *work_basis, double *dm, long nbasis, double *output, double epsilon, double *dmmaxrow)¶

virtual void compute_fock_from_pot(double *pot, double *work_basis, long nbasis, double *output)¶

class GB2DMGridFn¶

Public Functions

GB2DMGridFn(long max_shell_type)¶

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

void cart_to_pure()¶

const long get_shell_type0() const¶

const long get_shell_type1() const¶

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

Protected Attributes

long shell_type0¶

long shell_type1¶

const double *r0¶

const double *r1¶

const double *point¶

IterPow2 i2p¶

class GB2DMGridHartreeFn¶

Public Functions

GB2DMGridHartreeFn(long max_shell_type)¶

~GB2DMGridHartreeFn()¶

virtual void add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)¶

Private Members

double *work_g0¶

double *work_g1¶

double *work_g2¶

double *work_boys¶