dftengine.cc File Reference

#include <algorithm>
#include <boost/filesystem.hpp>
#include <boost/format.hpp>
#include <iostream>
#include <map>
#include <optional>
#include <string>
#include <votca/tools/constants.h>
#include <votca/tools/elements.h>
#include "votca/xtp/IncrementalFockBuilder.h"
#include "votca/xtp/IndexParser.h"
#include "votca/xtp/activedensitymatrix.h"
#include "votca/xtp/aomatrix.h"
#include "votca/xtp/aopotential.h"
#include "votca/xtp/density_integration.h"
#include "votca/xtp/dftengine.h"
#include "votca/xtp/dftgradient.h"
#include "votca/xtp/eeinteractor.h"
#include "votca/xtp/logger.h"
#include "votca/xtp/mmregion.h"
#include "votca/xtp/orbitals.h"
#include "votca/xtp/pmlocalization.h"
#include "votca/xtp/uks_convergenceacc.h"

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

Typedefs
using	votca::xtp::AOMatrixDerivative = std::array<Eigen::MatrixXd, 3>

Functions
bool	votca::xtp::HasLibint2DerivativeSupport ()
std::vector< AOMatrixDerivative >	votca::xtp::ComputeOverlapDerivatives (const AOBasis &aobasis)
std::vector< AOMatrixDerivative >	votca::xtp::ComputeKineticDerivatives (const AOBasis &aobasis)
std::vector< AOMatrixDerivative >	votca::xtp::ComputeNuclearAttractionDerivatives (const AOBasis &aobasis, const QMMolecule &mol)