ISR(3) properties implementation - #210
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June 22, 2026 12:19
Co-authored-by: Jonas Leitner <80265962+jonasleitner@users.noreply.github.com>
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State difference density matrices (
state_diffdm) -diffdm_isr3addedGround-to-excited transition density matrices (
transition_dm) -tdm_isr3addedState-to-state transition density matrices (
state2state_transition_dm) -s2s_tdm_isr3addedModified transition moments (
modified_transition_moments) -mtm_isr3addedISR(3) blocks in
bmatrix:third order singles block (
block_ph_ph_3)couplings block - ph, pphh at second order (
block_ph_pphh_2)couplings block - pphh, ph at second order (
block_pphh_ph_2)doubles block at first order (
block_pphh_pphh_1)workflow.py-isr_orderparameter added, ISR logic centralized hereisr_ordercan now be used as a keyword while running an ADC calculation, specifying theisr_orderFor eg:
state = adcc.adc3(scfres, n_singlets=3, isr_order=3)ElectronicStates/ExcitedStates- acceptproperty_methoddirectlyState2States- inheritsproperty_methodfrom parent state automaticallyHDF5 structure updated from
{case}/{gs_density_order}/{kind}to{case}/{gs_density_order}/{isr_order}/{kind}- now the adc3 datas contains properties at bothisr_order=3, andisr_order=2(isr_order=2is stored asNone)ADC(3) still takes
isr_order=2as default, unless explicitly mentionedKnown Limitations