3.3.10. 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 GBasis

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)

virtual ~GBasis()

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

void init_scales()

void compute_two_index(double *output, GB2Integral *integral)

void compute_four_index(double *output, GB4Integral *integral)

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

Private Members

long *basis_offsets

long *prim_offsets

long *scales_offsets

long *shell_lookup

double *scales

long nbasis

long nscales

long max_shell_type

class GOBasis

Public Functions

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)

virtual const double normalization(const double alpha, const long *n) const

void compute_overlap(double *output)

Computes the overlap integrals.

Parameters

• output -

  The output array with the integrals.

void compute_kinetic(double *output)

Computes the kinetic integrals.

Parameters

• output -

  The output array with the integrals.

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

Computes the nuclear attraction integrals.

Parameters

• charges -

  The array with values on the nuclear charges.

• centers -

  The array with location of the nuclear charges.

• ncharge -

  The number of nuclear charges.

• output -

  The output array with the integrals.

void compute_electron_repulsion(double *output)

Computes the electron repulsion integrals.

Parameters

• output -

  The output array with the integrals.

void compute_erf_repulsion(double *output, double mu)

Computes the ERF electron repulsion integrals.

Parameters

• output -

  The output array with the integrals.

• mu -

  The range-separation parameter.

void compute_gauss_repulsion(double *output, double c, double alpha)

Computes the Gaussian electron repulsion integrals.

Parameters

• output -

  The output array with the integrals.

• c -

  Coefficient of the gaussian.

• alpha -

  Exponential parameter of the gaussian.

void compute_ralpha_repulsion(double *output, double alpha)

Computes the r^alpha electron repulsion integrals.

Parameters

• output -

  The output array with the integrals.

• alpha -

  The power of r in the potential.

void compute_multipole_moment(long *xyz, double *center, double *output)

Computes the (multipole) moment integrals.

Parameters

• xyz -

  The powers of xyz in the integrals.

• center -

  The location around which the moment integrals are computed.

• output -

  The output array with the integrals.

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

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

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

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