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notes
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@ -1,6 +1,28 @@
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-------------------------------------------------------------------------------------
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current:
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h_apply.irp.f
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push/pull_pt2
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pt2,norm_pert,h_pert_diag
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types?
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if complex, do we need to keep imag part? (should imag sum to zero?)
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h_apply_{,{,no}zmq}.template.f
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see generate_h_apply.py script
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may need to modify
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selectors
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(looks like nothing in e_corr_selectors.irp.f is used elsewhere?)
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(only e_corr_per_sel outside of src (provided in h apply gen script))
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coef_hf_selector (inv, invsquared)
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for real, is sign important, or just magnitude?
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e_corr_per_selectors (is this used anywhere?)
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provided in generate_h_apply.py?
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<Di|H|HF> * c(Di) / c(HF)
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complex, but does this matter?
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is magnitude important or just real part?
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i_H_HF_per_selectors
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<Di|H|HF>
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not used anywhere else, so no additional concerns other than for e_corr_per_selectors
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delta_E_per_selector
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general:
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check for dependence on psi_det_sorted, clean up providers
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@ -30,10 +52,8 @@ determinants:
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(****) h_apply_nozmq.template.f
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(****) h_apply.template.f
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(****) h_apply_zmq.template.f
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(****) occ_pattern.irp.f
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mostly done?
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might need to change calls to fill_h_apply_buffer_no_selection?
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check again after modifying h_apply for complex
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(done) occ_pattern.irp.f
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(might need to change if we change h_apply)
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(done) prune_wf.irp.f
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(done) psi_cas{,_complex}.irp.f
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might be able to combine some providers??
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