qmctorch.wavefunction.orbitals.norm_orbital module

qmctorch.wavefunction.orbitals.norm_orbital.atomic_orbital_norm(basis)[source]

Computes the norm of the atomic orbitals

Parameters:basis (Namespace) – basis object of the Molecule instance
Returns:Norm of the atomic orbitals
Return type:torch.tensor
Examples::
>>> mol = Molecule('h2.xyz', basis='dzp', calculator='adf')
>>> norm = atomic_orbital_norm(mol.basis)
qmctorch.wavefunction.orbitals.norm_orbital.norm_slater_spherical(bas_n, bas_exp)[source]

Normalization of STOs with Sphecrical Harmonics.

  • www.theochem.ru.nl/~pwormer/Knowino/knowino.org/wiki/Slater_orbital
  • C Filippi, JCP 105, 213 1996
  • Monte Carlo Methods in Ab Inition Quantum Chemistry, B.L. Hammond
Parameters:
  • bas_n (torch.tensor) – prinicpal quantum number
  • bas_exp (torch.tensor) – slater exponents
Returns:

normalization factor
Return type:

torch.tensor
qmctorch.wavefunction.orbitals.norm_orbital.norm_gaussian_spherical(bas_n, bas_exp)[source]

Normlization of GTOs with spherical harmonics.

  • Computational Quantum Chemistry: An interactive Intrduction to basis set theory

    eq : 1.14 page 23.

Parameters:
  • bas_n (torch.tensor) – prinicpal quantum number
  • bas_exp (torch.tensor) – slater exponents
Returns:

normalization factor
Return type:

torch.tensor
qmctorch.wavefunction.orbitals.norm_orbital.norm_slater_cartesian(a, b, c, n, exp)[source]

Normaliation of STos with cartesian harmonics.

  • Monte Carlo Methods in Ab Initio Quantum Chemistry page 279
Parameters:
  • a (torch.tensor) – exponent of x
  • b (torch.tensor) – exponent of y
  • c (torch.tensor) – exponent of z
  • n (torch.tensor) – exponent of r
  • exp (torch.tensor) – Sater exponent
Returns:

normalization factor
Return type:

torch.tensor
qmctorch.wavefunction.orbitals.norm_orbital.norm_gaussian_cartesian(a, b, c, exp)[source]

Normaliation of GTOs with cartesian harmonics.

  • Monte Carlo Methods in Ab Initio Quantum Chemistry page 279
Parameters:
  • a (torch.tensor) – exponent of x
  • b (torch.tensor) – exponent of y
  • c (torch.tensor) – exponent of z
  • exp (torch.tensor) – Sater exponent
Returns:

normalization factor
Return type:

torch.tensor