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