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¶

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()¶

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¶

Inherits from GBasis

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)¶

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_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 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 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_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 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)¶

3.3.10. horton/gbasis/gbasis.h – Gaussian basis set classes¶

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