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

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)

Computes the overlap integrals.

Parameters
  • output -

    The output array with the integrals.

void GOBasis::compute_kinetic(double *output)

Computes the kinetic integrals.

Parameters
  • output -

    The output array with the integrals.

void GOBasis::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 GOBasis::compute_erf_attraction(double *charges, double *centers, long ncharge, double *output, double mu)

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.

  • mu -

    The range-separation parameter.

void GOBasis::compute_gauss_attraction(double *charges, double *centers, long ncharge, double *output, double c, double alpha)

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.

  • c -

    Coefficient of the gaussian.

  • alpha -

    Exponential parameter of the gaussian.

void GOBasis::compute_electron_repulsion(double *output)

Computes the electron repulsion integrals.

Parameters
  • output -

    The output array with the integrals.

void GOBasis::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 GOBasis::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 GOBasis::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 GOBasis::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 GOBasis::compute_grid1_exp(long nfn, double *coeffs, long npoint, double *points, long norb, long *iorbs, double *output)
void GOBasis::compute_grid1_grad_exp(long nfn, double *coeffs, long npoint, double *points, long norb, long *iorbs, double *output)

Computes the gradient of the molecular orbital on a grid.

Parameters
  • nfn -

    The number of functions.

  • coeffs -

    The coefficients for the basisfunction expanion.

  • npoint -

    The number of grid points to be calculated.

  • points -

    The coordinates of grid points to be calculated.

  • norb -

    The number of orbitals to be calculated.

  • iorbs -

    The orbitals to be calculated.

  • output -

    The output array with the integrals.

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)