LazyMp

class adcc.LazyMp(hf)

Bases: object

Initialise the class dealing with the Møller-Plesset ground state.

Attributes Summary

mp2_density
mp2_diffdm	Return the MP2 differensce density in the MO basis.
mp2_dipole_moment

Methods Summary

density([level])	Return the MP density in the MO basis with all corrections up to the specified order of perturbation theory
df(space)	Delta Fock matrix
dipole_moment([level])	Return the MP dipole moment at the specified level of perturbation theory.
energy([level])	Obtain the total energy (SCF energy plus all corrections) at a particular level of perturbation theory.
energy_correction([level])	Obtain the MP energy correction at a particular level
t2(space)	T2 amplitudes
t2eri(space, contraction)	Return the T2 tensor with ERI tensor contraction intermediates.
td2(space)	Return the T^D_2 term
to_qcvars([properties, recurse, maxlevel])	Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.

Attributes Documentation

mp2_density

mp2_diffdm

Return the MP2 differensce density in the MO basis.

mp2_dipole_moment

Methods Documentation

density(level=2)

Return the MP density in the MO basis with all corrections up to the specified order of perturbation theory

df(space)

Delta Fock matrix

dipole_moment(level=2)

Return the MP dipole moment at the specified level of perturbation theory.

energy(level=2)

Obtain the total energy (SCF energy plus all corrections) at a particular level of perturbation theory.

energy_correction(level=2)

Obtain the MP energy correction at a particular level

t2(space)

T2 amplitudes

t2eri(space, contraction)

Return the T2 tensor with ERI tensor contraction intermediates. These are called pi1 to pi7 in libadc.

td2(space)

Return the T^D_2 term

to_qcvars(properties=False, recurse=False, maxlevel=2)

Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.