API Reference¶
-
gau2grid.collocation(xyz, L, coeffs, exponents, center, grad=0, spherical=True, out=None, cartesian_order='cca', spherical_order='cca')[source]¶ Computes the collocation matrix for a given gaussian basis of the form:
\[\phi_{m p} = Y_\ell^m \sum_i c_i e^{ -\alpha_{i} | \phi_{\rm center} - p | ^2}\]Where for a given angular momentum \(\ell\), components \(m\) range from \(+\ell\) to \(-\ell\) for each grid point \(p\).
This function uses a optimized C library as a backend.
- Parameters
xyz (array_like) – The
(3, N)cartesian points to compute the grid onL (int) – The angular momentum of the gaussian
coeffs (array_like) – The coefficients of the gaussian
exponents (array_like) – The exponents of the gaussian
center (array_like) – The cartesian center of the gaussian
grad (int, optional (default: 0)) – Can return cartesian gradient and Hessian per point if requested.
spherical (bool, optional (default: True)) – Transform the resulting cartesian gaussian to spherical
out (dict, optional) – A dictionary of output NumPy arrays to write the data to.
- Returns
Returns a dictionary containing the requested arrays (
PHI,PHI_X,PHI_XX, etc). Where each matrix is of shape(ngaussian_basis x npoints)- Return type
dict of array_like
-
gau2grid.collocation_basis(xyz, basis, grad=0, spherical=True, out=None, cartesian_order='cca', spherical_order='cca')[source]¶ Computes the collocation matrix for a given gaussian basis of the form:
\[\phi_{m p} = Y_\ell^m \sum_i c_i e^{ -\alpha_{i} | \phi_{\rm center} - p | ^2}\]Where for a given angular momentum \(\ell\), components \(m\) range from \(+\ell\) to \(-\ell\) for each grid point \(p\).
This function uses a optimized C library as a backend.
- xyzarray_like
The
(3, N)cartesian points to compute the grid on- basislist of dicts
Each dict should contain the following keys (L, coeffs, exponents, center).
- Lint
The angular momentum of the gaussian
- coeffsarray_like
The coefficients of the gaussian
- exponentsarray_like
The exponents of the gaussian
- centerarray_like
The cartesian center of the gaussian
- gradint, default=0
Can return cartesian gradient and Hessian per point if requested.
- sphericalbool, default=True
Transform the resulting cartesian gaussian to spherical
- outdict, optional
A dictionary of output NumPy arrays to write the data to.
- Returns
Returns a dictionary containing the requested arrays (
PHI,PHI_X,PHI_XX, etc). Where each matrix is of shape (ngaussian_basis x npoints)- Return type
dict of array_like
-
gau2grid.orbital(orbs, xyz, L, coeffs, exponents, center, spherical=True, out=None, cartesian_order='cca', spherical_order='cca')[source]¶ Computes a array of a given orbital on a grid for a given gaussian basis of the form:
\[\phi_{m p} = Y_\ell^m \sum_i c_i e^{ -\alpha_{i} | \phi_{\rm center} - p | ^2}\]Where for a given angular momentum \(\ell\), components \(m\) range from \(+\ell\) to \(-\ell\) for each grid point \(p\).
This function uses a optimized C library as a backend.
- Parameters
orbitals (array_like) – The
(norb, nval)section of orbitals.xyz (array_like) – The
(3, N)cartesian points to compute the grid onL (int) – The angular momentum of the gaussian
coeffs (array_like) – The coefficients of the gaussian
exponents (array_like) – The exponents of the gaussian
center (array_like) – The cartesian center of the gaussian
spherical (bool, optional (default: True)) – Transform the resulting cartesian gaussian to spherical
out (dict, optional) – A dictionary of output NumPy arrays to write the data to.
- Returns
Returns a
(norb, N)array of the orbitals on a grid.- Return type
array_like
-
gau2grid.orbital_basis(orbs, xyz, basis, spherical=True, out=None, cartesian_order='cca', spherical_order='cca')[source]¶ Computes a array of a given orbital on a grid for a given gaussian basis of the form:
\[\phi_{m p} = Y_\ell^m \sum_i c_i e^{ -\alpha_{i} | \phi_{\rm center} - p | ^2}\]Where for a given angular momentum \(\ell\), components \(m\) range from \(+\ell\) to \(-\ell\) for each grid point \(p\).
- orbitalarray_line
A
(norb, nao)orbital array aligned to the orbitals basis- xyzarray_like
The (3, N) cartesian points to compute the grid on
- basislist of dicts
Each dict should contain the following keys (L, coeffs, exponents, center).
- Lint
The angular momentum of the gaussian
- coeffsarray_like
The coefficients of the gaussian
- exponentsarray_like
The exponents of the gaussian
- centerarray_like
The cartesian center of the gaussian
- sphericalbool, default=True
Transform the resulting cartesian gaussian to spherical
- outdict, optional
A dictionary of output NumPy arrays to write the data to.
- Returns
Returns a
(norb, N)array of the orbitals on a grid.- Return type
array_like