dftgradient.cc File Reference

#include "votca/xtp/dftgradient.h"
#include "votca/xtp/aomatrix.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::ThreeCenterDerivative = std::array<std::vector<Eigen::MatrixXd>, 3>

Functions
std::vector< AOMatrixDerivative >	votca::xtp::ComputeCoulombMetricDerivatives (const AOBasis &aobasis)
std::vector< ThreeCenterDerivative >	votca::xtp::ComputeThreeCenterDerivatives (const AOBasis &auxbasis, const AOBasis &dftbasis)
std::vector< Eigen::MatrixXd >	votca::xtp::ComputeThreeCenterIntegrals (const AOBasis &auxbasis, const AOBasis &dftbasis)