Class GOBasis¶
- Defined in File gbasis.h
Inheritance Relationships¶
Base Type¶
public GBasis
(Class GBasis)
Class Documentation¶
-
class
GOBasis
: public 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_delta_repulsion
(double *output, double *shift = nullptr)¶ Computes the Dirac-Delta electron repulsion integrals.
- Parameters
output
: The output array with the integrals.
-
void
compute_intra_density
(double *output, double *point)¶ Computes the Intracule core integrals.
- Parameters
output
: The output array with the integrals.point
: The intracular coordinate.
-
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)¶
-