votca::xtp::ChargeResponseFit::FitOptions Struct Reference

#include <chargeresponsefit.h>

Public Attributes
bool	analytic = true
double	tolerance = 1e-7
	relative CPKS residual
double	step = 1e-3
	finite differences: strength of each perturbation
bool	use_inversion = true

Detailed Description

Definition at line 76 of file chargeresponsefit.h.

Member Data Documentation

analytic

bool votca::xtp::ChargeResponseFit::FitOptions::analytic = true

coupled-perturbed KS (DFTEngine::StaticResponse); otherwise central finite differences of SCFs

Definition at line 79 of file chargeresponsefit.h.

step

double votca::xtp::ChargeResponseFit::FitOptions::step = 1e-3

finite differences: strength of each perturbation

Definition at line 83 of file chargeresponsefit.h.

tolerance

double votca::xtp::ChargeResponseFit::FitOptions::tolerance = 1e-7

relative CPKS residual

Definition at line 81 of file chargeresponsefit.h.

use_inversion

bool votca::xtp::ChargeResponseFit::FitOptions::use_inversion = true

with an inversion centre (FindInversion) only one atom of each pair is perturbed

Definition at line 86 of file chargeresponsefit.h.

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

• xtp/include/votca/xtp/chargeresponsefit.h