diff --git a/src/utils_complex/qp2-pbc-diff.txt b/src/utils_complex/qp2-pbc-diff.txt index cdc7a7f7..9f3598e3 100644 --- a/src/utils_complex/qp2-pbc-diff.txt +++ b/src/utils_complex/qp2-pbc-diff.txt @@ -1,6 +1,28 @@ ------------------------------------------------------------------------------------- current: + h_apply.irp.f + push/pull_pt2 + pt2,norm_pert,h_pert_diag + types? + if complex, do we need to keep imag part? (should imag sum to zero?) + h_apply_{,{,no}zmq}.template.f + see generate_h_apply.py script + may need to modify + selectors + (looks like nothing in e_corr_selectors.irp.f is used elsewhere?) + (only e_corr_per_sel outside of src (provided in h apply gen script)) + coef_hf_selector (inv, invsquared) + for real, is sign important, or just magnitude? + e_corr_per_selectors (is this used anywhere?) + provided in generate_h_apply.py? + * c(Di) / c(HF) + complex, but does this matter? + is magnitude important or just real part? + i_H_HF_per_selectors + + not used anywhere else, so no additional concerns other than for e_corr_per_selectors + delta_E_per_selector general: check for dependence on psi_det_sorted, clean up providers @@ -30,10 +52,8 @@ determinants: (****) h_apply_nozmq.template.f (****) h_apply.template.f (****) h_apply_zmq.template.f - (****) occ_pattern.irp.f - mostly done? - might need to change calls to fill_h_apply_buffer_no_selection? - check again after modifying h_apply for complex + (done) occ_pattern.irp.f + (might need to change if we change h_apply) (done) prune_wf.irp.f (done) psi_cas{,_complex}.irp.f might be able to combine some providers??