pytc.legacy.tc.TC

class pytc.legacy.tc.TC(mf, jastrow_factor, mo_coeff=None, grid_lvl=2)

Bases: object

Transcorrelated method implementation.

Methods

__delattr__	Implement delattr(self, name).
__dir__	Default dir() implementation.
__eq__	Return self==value.
__format__	Default object formatter.
__ge__	Return self>=value.
__getattribute__	Return getattr(self, name).
__getstate__	Helper for pickle.
__gt__	Return self>value.
__hash__	Return hash(self).
__init__	Initialize the TC object.
__init_subclass__	This method is called when a class is subclassed.
__le__	Return self<=value.
__lt__	Return self<value.
__ne__	Return self!=value.
__new__
__reduce__	Helper for pickle.
__reduce_ex__	Helper for pickle.
__repr__	Return repr(self).
__setattr__	Implement setattr(self, name, value).
__sizeof__	Size of object in memory, in bytes.
__str__	Return str(self).
__subclasshook__	Abstract classes can override this to customize issubclass().
_eval_basis_on_grid	Evaluate basis functions and their gradients on the grid points.
_get_intermediates	Get or compute intermediate quantities.
_init_grid	Initialize numerical integration grid.
get_2b	Calculate two-body terms K1 + K2 + K3.
get_3b	Compute all three-body integrals involving the Jastrow factor.
isdf	Perform ISDF decomposition on paired densities and gradients.

Attributes

__annotations__
__dict__
__doc__
__module__
__weakref__	list of weak references to the object

isdf(n_rank=None)

Perform ISDF decomposition on paired densities and gradients.

Parameters:

n_rank – Number of interpolation points to use. If None, use 1/4 of grid points.

Returns:

Dictionary containing:

’C_rho’: Selected columns for rho_paired ‘xi_rho’: Interpolation coefficients for rho_paired ‘C_grad’: Selected columns for grad_normed ‘xi_grad’: Interpolation coefficients for grad_normed ‘pivots’: Fused pivot indices

Return type:

dict

get_2b(dm1=None, dm2=None)

Calculate two-body terms K1 + K2 + K3.

get_3b(rho_paired, u_gradients)

Compute all three-body integrals involving the Jastrow factor. Use the lmat module.