qsym2

Functions

calc_overlap_2c_real

Python

calc_overlap_2c_real(
    basis_set: Sequence[Sequence[PyBasisShellContraction]],
) -> Py2DArray_f64

Calculates the real-valued two-centre overlap matrix for a basis set.

Parameters:

• basis_set

  (Sequence[Sequence[PyBasisShellContraction]]) –

  A list of lists of PyBasisShellContraction. Each inner list contains shells on one atom.

Returns:

• Py2DArray_f64 –

  A two-dimensional array containing the real two-centre overlap values.

Raises:

• RuntimeError –

  If any shell contains a finite $\mathbf{k}$ vector.

calc_overlap_2c_complex

Python

calc_overlap_2c_complex(
    basis_set: Sequence[Sequence[PyBasisShellContraction]],
    complex_symmetric: bool,
) -> Py2DArray_c128

Calculates the complex-valued two-centre overlap matrix for a basis set.

Parameters:

• basis_set

  (Sequence[Sequence[PyBasisShellContraction]]) –

  A list of lists of PyBasisShellContraction. Each inner list contains shells on one atom.

• complex_symmetric

  (bool) –

  A boolean indicating if the complex-symmetric overlap is to be calculated.

Returns:

• Py2DArray_c128 –

  A two-dimensional array containing the complex two-centre overlap values.

calc_overlap_4c_real

Python

calc_overlap_4c_real(
    basis_set: Sequence[Sequence[PyBasisShellContraction]],
) -> Py4DArray_f64

Calculates the real-valued four-centre overlap matrix for a basis set.

Parameters:

• basis_set

  (Sequence[Sequence[PyBasisShellContraction]]) –

  A list of lists of PyBasisShellContraction. Each inner list contains shells on one atom.

Returns:

• Py4DArray_f64 –

  A four-dimensional array containing the real two-centre overlap values.

Raises:

• RuntimeError –

  If any shell contains a finite $\mathbf{k}$ vector.

calc_overlap_4c_complex

Python

calc_overlap_4c_complex(
    basis_set: Sequence[Sequence[PyBasisShellContraction]],
    complex_symmetric: bool,
) -> Py4DArray_c128

Calculates the complex-valued four-centre overlap matrix for a basis set.

Parameters:

• basis_set

  (Sequence[Sequence[PyBasisShellContraction]]) –

  A list of lists of PyBasisShellContraction. Each inner list contains shells on one atom.

• complex_symmetric

  (bool) –

  A boolean indicating if the complex-symmetric overlap is to be calculated.

Returns:

• Py4DArray_c128 –

  A four-dimensional array containing the complex four-centre overlap values.