dftengine.h File Reference

#include <map>
#include <votca/tools/property.h>
#include "ERIs.h"
#include "convergenceacc.h"
#include "dfttimings.h"
#include "hirshfeldpartition.h"
#include "uks_convergenceacc.h"
#include "ecpaobasis.h"
#include "extended_hueckel.h"
#include "logger.h"
#include "qmmolecule.h"
#include "staticsite.h"
#include "vxc_grid.h"
#include "vxc_potential.h"

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Classes
struct	votca::xtp::DFTSetupCache
	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...
class	votca::xtp::DFTEngine
	Electronic ground-state via Density-Functional Theory. More...
struct	votca::xtp::DFTEngine::SpinDensity
struct	votca::xtp::DFTEngine::CDFTConstraintSpec

Namespaces
namespace	votca
	Provides a means for comparing floating point numbers.
namespace	votca::xtp
	Charge transport classes.

Macros
#define	VOTCA_XTP_DFTENGINE_H

Functions
bool	votca::xtp::HasLibint2DerivativeSupport ()

Macro Definition Documentation

VOTCA_XTP_DFTENGINE_H

#define VOTCA_XTP_DFTENGINE_H

Definition at line 22 of file dftengine.h.