Parts of the DFT setup that stay the same between runs on the same molecule with the same basis sets, such as the outer iterations of QM/MM: the RI three-centre integrals and the AO matrix of an external Ewald potential. Owned by the caller (XTPDFT), lent to one DFTEngine per run. Entries are reused only if their key matches; otherwise they are rebuilt. More...
#include <dftengine.h>
Public Attributes | |
| std::string | eris_key |
| bool | has_eris = false |
| ERIs | eris |
| std::string | ewald_key |
| Eigen::MatrixXd | ewald_matrix |
| std::string | multipole_key |
| Eigen::MatrixXd | multipole_sites |
| Eigen::MatrixXd | multipole_matrix |
Detailed Description
Parts of the DFT setup that stay the same between runs on the same molecule with the same basis sets, such as the outer iterations of QM/MM: the RI three-centre integrals and the AO matrix of an external Ewald potential. Owned by the caller (XTPDFT), lent to one DFTEngine per run. Entries are reused only if their key matches; otherwise they are rebuilt.
Definition at line 55 of file dftengine.h.
Member Data Documentation
◆ eris
| ERIs votca::xtp::DFTSetupCache::eris |
Definition at line 58 of file dftengine.h.
◆ eris_key
| std::string votca::xtp::DFTSetupCache::eris_key |
Definition at line 56 of file dftengine.h.
◆ ewald_key
| std::string votca::xtp::DFTSetupCache::ewald_key |
Definition at line 59 of file dftengine.h.
◆ ewald_matrix
| Eigen::MatrixXd votca::xtp::DFTSetupCache::ewald_matrix |
Definition at line 60 of file dftengine.h.
◆ has_eris
| bool votca::xtp::DFTSetupCache::has_eris = false |
Definition at line 57 of file dftengine.h.
◆ multipole_key
| std::string votca::xtp::DFTSetupCache::multipole_key |
Definition at line 63 of file dftengine.h.
◆ multipole_matrix
| Eigen::MatrixXd votca::xtp::DFTSetupCache::multipole_matrix |
Definition at line 65 of file dftengine.h.
◆ multipole_sites
| Eigen::MatrixXd votca::xtp::DFTSetupCache::multipole_sites |
Definition at line 64 of file dftengine.h.
The documentation for this struct was generated from the following file:
- xtp/include/votca/xtp/dftengine.h
