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]