votca::xtp::HirshfeldPartition::AtomicReference Struct Reference

#include <hirshfeldpartition.h>

Collaboration diagram for votca::xtp::HirshfeldPartition::AtomicReference:

Public Attributes
AOBasis	basis
Eigen::MatrixXd	density

Detailed Description

Reference of one atom: its single-atom basis centered on the atom's position in the molecule and the reference density matrix of its element (identical for all atoms of an element).

Definition at line 55 of file hirshfeldpartition.h.

Member Data Documentation

basis

AOBasis votca::xtp::HirshfeldPartition::AtomicReference::basis

Definition at line 56 of file hirshfeldpartition.h.

density

Eigen::MatrixXd votca::xtp::HirshfeldPartition::AtomicReference::density

Definition at line 57 of file hirshfeldpartition.h.

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

• xtp/include/votca/xtp/hirshfeldpartition.h