pytc.legacy.xtc.XTC

class pytc.legacy.xtc.XTC(mf, jastrow_factor, mo_coeff=None, grid_lvl=2)

Bases: TC

Extended Transcorrelated class that handles density matrices.

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 XTC 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().
_calc_delta_U	Calculate ΔU^{QS}_{PR} using intermediates.
_calc_delta_U_isdf	Calculate ΔU^{QS}_{PR} using ISDF intermediates with batched processing.
_calc_delta_h	Calculate δh using δU and density matrix.
_calc_v_vector	Compute the intermediate vector V_qt(r₁) using batched processing.
_eval_basis_on_grid	Evaluate basis functions and their gradients on the grid points.
_get_intermediates	Get or compute intermediate quantities.
_get_mf_dm	Get mean-field 1-body density matrix for closed shell system.
_init_grid	Initialize numerical integration grid.
_validate_and_reshape	Validate inputs and reshape to (Nb, Nb, N_grid, ...) format.
get_1b	Get one-body operator h1e = T + V + δh.
get_2b	Compute two-body integrals.
get_3b	Compute all three-body integrals involving the Jastrow factor.
get_const	Compute constant contribution: const = -2/3 * δh^q_p * γ^p_q
get_delta_U	Get or compute delta_U with caching.
get_delta_h	Get or compute delta_h with caching.
isdf	Perform ISDF decomposition on paired densities and gradients.
make_eris

Attributes

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

get_delta_U(dm1=None)

Get or compute delta_U with caching.

get_delta_h(dm1=None)

Get or compute delta_h with caching.

get_1b(dm1=None, dm2=None)

Get one-body operator h1e = T + V + δh.

get_2b(dm1=None, dm2=None)

Compute two-body integrals.

get_const(dm1=None, dm2=None)

Compute constant contribution: const = -2/3 * δh^q_p * γ^p_q

make_eris()