qmctorch.wavefunction.orbitals.radial_functions module
- qmctorch.wavefunction.orbitals.radial_functions.radial_slater(R, bas_n, bas_exp, xyz=None, derivative=0, sum_grad=True, sum_hess=True)[source]
Compute the radial part of STOs (or its derivative).
- Parameters:
R (torch.tensor) – distance between each electron and each atom
bas_n (torch.tensor) – principal quantum number
bas_exp (torch.tensor) – exponents of the exponential
- Keyword Arguments:
xyz (torch.tensor) – positions of the electrons (needed for derivative) (default: {None})
derivative (int) – degree of the derivative (default: {0}) 0 : value of the function 1 : first derivative 2 : pure second derivative 3 : mixed second derivative
sum_grad (bool) – return the sum_grad, i.e the sum of the gradients (default: {True})
sum_hess (bool) – return the sum_hess, i.e the sum of the diag hessian (default: {False})
mixed_hess (bool) –
- return the full hessian for each electron
i.e. dxdy dxdz dydz … mixed derivatives
(default: {False})
- Returns:
values of each orbital radial part at each position
- Return type:
torch.tensor
- qmctorch.wavefunction.orbitals.radial_functions.radial_gaussian(R, bas_n, bas_exp, xyz=None, derivative=[0], sum_grad=True, sum_hess=True)[source]
Compute the radial part of GTOs (or its derivative).
- Parameters:
R (torch.tensor) – distance between each electron and each atom
bas_n (torch.tensor) – principal quantum number
bas_exp (torch.tensor) – exponents of the exponential
- Keyword Arguments:
xyz (torch.tensor) – positions of the electrons (needed for derivative)(default: {None})
derivative (int) – degree of the derivative(default: {0})
sum_grad (bool) – return the sum_grad, i.e the sum of the gradients (default: {True})
- Returns:
values of each orbital radial part at each position
- Return type:
torch.tensor
- qmctorch.wavefunction.orbitals.radial_functions.radial_gaussian_pure(R, bas_n, bas_exp, xyz=None, derivative=[0], sum_grad=True, sum_hess=True)[source]
Compute the radial part of GTOs (or its derivative).
- Parameters:
R (torch.tensor) – distance between each electron and each atom
bas_n (torch.tensor) – principal quantum number
bas_exp (torch.tensor) – exponents of the exponential
- Keyword Arguments:
xyz (torch.tensor) – positions of the electrons (needed for derivative)(default: {None})
derivative (int) – degree of the derivative(default: {0})
sum_grad (bool) – return the sum_grad, i.e the sum of the gradients (default: {True})
sum_hess (bool) – return the sum_hess, i.e the sum of the lapacian (default: {True})
- Returns:
values of each orbital radial part at each position
- Return type:
torch.tensor
- qmctorch.wavefunction.orbitals.radial_functions.radial_slater_pure(R, bas_n, bas_exp, xyz=None, derivative=0, sum_grad=True, sum_hess=True)[source]
Compute the radial part of STOs (or its derivative).
- Parameters:
R (torch.tensor) – distance between each electron and each atom
bas_n (torch.tensor) – principal quantum number
bas_exp (torch.tensor) – exponents of the exponential
- Keyword Arguments:
xyz (torch.tensor) – positions of the electrons (needed for derivative)(default: {None})
derivative (int) – degree of the derivative(default: {0})
sum_grad (bool) – return the sum_grad, i.e the sum of the gradients (default: {True})
sum_hess (bool) – return the sum_hess, i.e the sum of the laplacian (default: {True})
- Returns:
values of each orbital radial part at each position
- Return type:
torch.tensor