Qed merge check #2
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…sis sets, but performance is garbage
…due to the doubles symmetry of the independent blocks
…avidson intermediate results can now be given to Lanczos after e.g. max_iter is reached, for arbitrary convergence, since Davidson crashes for high omega and/or coupling. Triplet multiplicity for n_states calculation still occurs.
… now)...probably some factors are still wrong
… ready for testing)
…lemented the full_diagonalization option, where a full QED guess, (3 * adc_matrix + 2) guesses, is build. Care that at the moment the H_1 two particle part of the phot/elec ph_ph coupling blocks has been commented out, since this results in the matrix, that can be tested with the dipole property only.
… account, while electronic terms (including vacuum coupling to the quantized field) are taken into account through second order.
…first order for qed_adc2.
…first order for qed_adc2.
…ia Fa and Fb element (instead of epsilon_a and epsilon_b), which enables an easy transformation into an other basis, as required for the QED-CIS test
…put. Usually epsilon is sufficient, but for psi4numpy qed_rhf implementation Fa.diagonal is required!
On branch qed_merge_check Changes to be committed: modified: adcc/AdcMatrix.py modified: adcc/AmplitudeVector.py modified: adcc/DataHfProvider.py modified: adcc/ElectronicTransition.py modified: adcc/ExcitedStates.py modified: adcc/HfCounterData.py modified: adcc/LazyMp.py modified: adcc/ReferenceState.py modified: adcc/adc_pp/matrix.py modified: adcc/adc_pp/transition_dm.py modified: adcc/backends/__init__.py modified: adcc/backends/psi4.py modified: adcc/functions.py modified: adcc/guess/guesses_from_diagonal.py modified: adcc/solver/LanczosIterator.py modified: adcc/solver/davidson.py modified: adcc/solver/explicit_symmetrisation.py modified: adcc/solver/lanczos.py modified: adcc/solver/preconditioner.py modified: adcc/workflow.py
…ing the QED and standard method. Otherwise some cleanup has been done.
…riginating from slightly different excitation vectors. Lots of cleanup done as well.
…r the QED method have been added as well.
…, instead of always doubling it.
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