3.4.10. `horton/gbasis/gbasis.h` – Gaussian basis set classes¶

Functions

const double gob_cart_normalization(const double alpha, const long *n)¶

const double gob_pure_normalization(const double alpha, const long l)¶

class

Subclassed by GOBasis

Public Functions

GBasis::GBasis(const double *centers, const long *shell_map, const long *nprims, const long *shell_types, const double *alphas, const double *con_coeffs, const long ncenter, const long nshell, const long nprim_total)¶

GBasis::~GBasis()¶

virtual const double GBasis::normalization(const double alpha, const long *n) const¶ = 0

void GBasis::init_scales()¶

void GBasis::compute_two_index(double *output, GB2Integral *integral)¶

void GBasis::compute_four_index(double *output, GB4Integral *integral)¶

void GBasis::compute_grid_point1(double *output, double *point, GB1GridFn *grid_fn)¶

double GBasis::compute_grid_point2(double *dm, double *point, GB2DMGridFn *grid_fn)¶

const long GBasis::get_nbasis() const¶

const long GBasis::get_nscales() const¶

const long GBasis::get_max_shell_type() const¶

const long *GBasis::get_basis_offsets() const¶

const long *GBasis::get_prim_offsets() const¶

const long *GBasis::get_shell_lookup() const¶

const double *GBasis::get_scales(long iprim) const¶

Public Members

const double *GBasis::centers¶

const long *GBasis::shell_map¶

const long *GBasis::nprims¶

const long *GBasis::shell_types¶

const double *GBasis::alphas¶

const double *GBasis::con_coeffs¶

const long GBasis::ncenter¶

const long GBasis::nshell¶

const long GBasis::nprim_total¶

Private Members

long *GBasis::basis_offsets¶

long *GBasis::prim_offsets¶

long *GBasis::scales_offsets¶

long *GBasis::shell_lookup¶

double *GBasis::scales¶

long GBasis::nbasis¶

long GBasis::nscales¶

long GBasis::max_shell_type¶

class

Inherits from GBasis

Public Functions

GOBasis::GOBasis(const double *centers, const long *shell_map, const long *nprims, const long *shell_types, const double *alphas, const double *con_coeffs, const long ncenter, const long nshell, const long nprim_total)¶

const double GOBasis::normalization(const double alpha, const long *n) const¶

void GOBasis::compute_overlap(double *output)¶

void GOBasis::compute_kinetic(double *output)¶

void GOBasis::compute_nuclear_attraction(double *charges, double *centers, long ncharge, double *output)¶

void GOBasis::compute_electron_repulsion(double *output)¶

void GOBasis::compute_grid1_exp(long nfn, double *coeffs, long npoint, double *points, long norb, long *iorbs, double *output)¶

void GOBasis::compute_grid1_dm(double *dm, long npoint, double *points, GB1DMGridFn *grid_fn, double *output, double epsilon, double *dmmaxrow)¶

void GOBasis::compute_grid2_dm(double *dm, long npoint, double *points, double *output)¶

void GOBasis::compute_grid1_fock(long npoint, double *points, double *weights, long pot_stride, double *pots, GB1DMGridFn *grid_fn, double *output)¶