votca::xtp::BSECoupling::Diagnostics Struct Reference

Diagnostic quantities for assessing whether CT downfolding is safe. More...

Public Attributes
double	xi = 0.0
double	pt_rm_discrepancy = 0.0
bool	downfolding_safe = true

Detailed Description

Diagnostic quantities for assessing whether CT downfolding is safe.

xi: max over FE-CT pairs of |H_FE_CT| / |E_FE - E_CT|. Small xi (< ~0.3) means perturbative downfolding is reliable. pt_rm_discrepancy: max |J_pert - J_diag| over all FE pairs [Hrt]. Large discrepancy flags near-resonant CT states. downfolding_safe: true if both xi and pt_rm_discrepancy are below their respective thresholds.

Definition at line 69 of file bsecoupling.h.

Member Data Documentation

downfolding_safe

bool votca::xtp::BSECoupling::Diagnostics::downfolding_safe = true

Definition at line 72 of file bsecoupling.h.

pt_rm_discrepancy

double votca::xtp::BSECoupling::Diagnostics::pt_rm_discrepancy = 0.0

Definition at line 71 of file bsecoupling.h.

xi

double votca::xtp::BSECoupling::Diagnostics::xi = 0.0

Definition at line 70 of file bsecoupling.h.

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The documentation for this struct was generated from the following file:

• xtp/include/votca/xtp/bsecoupling.h