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

One real atom's own contribution to the Hirshfeld partition: its small, atom-only basis, re-centered (via its own Fill() call) on that atom's REAL position in the molecule, together with its element's reference density matrix (the same matrix is shared, by value, across every atom of the same element – only the basis's own center differs per atom).

Definition at line 77 of file hirshfeldpartition.h.

Member Data Documentation

basis

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

Definition at line 78 of file hirshfeldpartition.h.

density

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

Definition at line 79 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