Class GBasis¶

Defined in File gbasis.h

Inheritance Relationships¶

Derived Type¶

public GOBasis (Class GOBasis)

Class Documentation¶

class GBasis¶

Subclassed by GOBasis

Public Functions

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(const GBasis &other)¶

virtual ~GBasis()¶

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

void init_scales()¶

void shift_center(const double *r, double *shift, double *r_total)¶

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

void compute_four_index(double *output, GB4Integral *integral, double *shift = nullptr)¶

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

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

const long get_nbasis() const¶

const long get_nscales() const¶

const long get_max_shell_type() const¶

const long *get_basis_offsets() const¶

const long *get_prim_offsets() const¶

const long *get_shell_lookup() const¶

const double *get_scales(long iprim) const¶

Public Members

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¶

double r0[3]¶

double r1[3]¶

double r2[3]¶

double r3[3]¶