votca::xtp::ChargeResponseFit::Inversion Struct Reference

#include <chargeresponsefit.h>

Collaboration diagram for votca::xtp::ChargeResponseFit::Inversion:

Public Attributes
std::vector< Index >	atom_map
Eigen::MatrixXd	T

Detailed Description

Inversion through the centroid of the atoms: atom_map[k] is the image of atom k, and T the AO matrix of the operation (a signed permutation, (-1)^l per shell), so that the response to w_k gives the one to w_atom_map[k] as T dP T^T. atom_map is empty if an atom has no image of the same element within tol (bohr).

Definition at line 103 of file chargeresponsefit.h.

Member Data Documentation

atom_map

std::vector<Index> votca::xtp::ChargeResponseFit::Inversion::atom_map

Definition at line 104 of file chargeresponsefit.h.

T

Eigen::MatrixXd votca::xtp::ChargeResponseFit::Inversion::T

Definition at line 105 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