Operator integrals:
For the pyscf backend I added additional operator integrals:
diamagnetic magnetizability
electric quadrupole
electric quadrupole traceless
selection of gauge origin (origin, mass_center, charge_center, [x,y,z])
and the
nuclear coordinates
number of atoms
nuclear masses
nuclear charges
as reference state properties.
The magnetic dipole moment operator integrals are zero for adc1 for linear molecules for the coordinate parallel to the main axis. I added to the conjugate solver to return "is zero" for this integral and exit.
Testing:
test_properties_consistencty.py:
I added the different gauge origins, which would require the addition of testdata.
test_properties.py
I added the electric quadrupole, requires regenerating testdata and new testdata.
ToDo:
Testing
Zero integrals
Workflow:
Selection of the gauge origin:
state = adcc.adc1(scfres, n_states=1, gauge_origin="origin")
Operator integrals: For the pyscf backend I added additional operator integrals:
and the
as reference state properties.
The magnetic dipole moment operator integrals are zero for adc1 for linear molecules for the coordinate parallel to the main axis. I added to the conjugate solver to return "is zero" for this integral and exit.
Testing: test_properties_consistencty.py: I added the different gauge origins, which would require the addition of testdata.
test_properties.py I added the electric quadrupole, requires regenerating testdata and new testdata.
ToDo:
Workflow: Selection of the gauge origin: state = adcc.adc1(scfres, n_states=1, gauge_origin="origin")