LazyMp

class libadcc.LazyMp

Bases: pybind11_builtins.pybind11_object

Class representing information about the Mo/ller-Plesset results from ADCman. Python binding to adcc::LazyMp.

Attributes Summary

has_core_occupied_space
mospaces
mp2_diffdm	Obtain the MP2 difference density object.
reference_state
timer	Obtain the timer object of this class.

Methods Summary

df(self, arg0)	Obtain the Delta Fock matrix.
energy_correction(self, arg0)	Obtain the appropriate MP energy correction.
set_caching_policy(self, arg0)
set_t2(self, arg0, arg1)	Set the T2 amplitudes (invalidates dependent data automatically.
t2(self, arg0)	Obtain the T2 amplitudes.
t2eri(self, arg0, arg1)	Obtain a cached T2 tensor with ERI tensor contraction.
td2(self, arg0)	Obtain the T^D_2 term.

Attributes Documentation

has_core_occupied_space

mospaces

mp2_diffdm

Obtain the MP2 difference density object.

reference_state

timer

Obtain the timer object of this class.

Methods Documentation

df(self: libadcc.LazyMp, arg0: str) → libadcc.Tensor

Obtain the Delta Fock matrix.

energy_correction(self: libadcc.LazyMp, arg0: int) → float

Obtain the appropriate MP energy correction.

set_caching_policy(self: libadcc.LazyMp, arg0: CachingPolicy_i) → None

set_t2(self: libadcc.LazyMp, arg0: str, arg1: libadcc.Tensor) → None

Set the T2 amplitudes (invalidates dependent data automatically.

t2(self: libadcc.LazyMp, arg0: str) → libadcc.Tensor

Obtain the T2 amplitudes.

t2eri(self: libadcc.LazyMp, arg0: str, arg1: str) → libadcc.Tensor

Obtain a cached T2 tensor with ERI tensor contraction.

td2(self: libadcc.LazyMp, arg0: str) → libadcc.Tensor

Obtain the T^D_2 term.