libint2_derivative_calls.cc File Reference

#include "votca/xtp/aobasis.h"
#include "votca/xtp/aomatrix.h"
#include "votca/xtp/openmp_cuda.h"
#include "votca/xtp/qmmolecule.h"
#include "votca/xtp/votca_xtp_config.h"
#include <atomic>
#include <exception>
#include <iostream>
#include <stdexcept>
#include <string>
#include "votca/xtp/make_libint_work.h"
#include <libint2.hpp>

Include dependency graph for libint2_derivative_calls.cc:

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

Macros
#define	LIBINT2_CONSTEXPR_STATICS   0

Functions
std::vector< Eigen::MatrixXd >	votca::xtp::ComputeAO3cBlock (const libint2::Shell &auxshell, const AOBasis &dftbasis, libint2::Engine &engine)
std::vector< AOMatrixDerivative >	votca::xtp::ComputeOverlapDerivatives (const AOBasis &aobasis)
std::vector< AOMatrixDerivative >	votca::xtp::ComputeKineticDerivatives (const AOBasis &aobasis)
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::ComputeThreeCenterDerivativeContraction (const AOBasis &auxbasis, const AOBasis &dftbasis, const Eigen::MatrixXd &density)
ThreeCenterDerivative	votca::xtp::ComputeThreeCenterDerivativesForAtom (const AOBasis &auxbasis, const AOBasis &dftbasis, Index target_atom)
std::vector< ThreeCenterDerivative >	votca::xtp::ComputeThreeCenterDerivativesMOTransformed (const AOBasis &auxbasis, const AOBasis &dftbasis, const Eigen::MatrixXd &occ_mo_coeffs)
std::vector< Eigen::MatrixXd >	votca::xtp::ComputeThreeCenterIntegrals (const AOBasis &auxbasis, const AOBasis &dftbasis)
std::vector< AOMatrixDerivative >	votca::xtp::ComputeNuclearAttractionDerivatives (const AOBasis &aobasis, const QMMolecule &mol)
bool	votca::xtp::HasLibint2DerivativeSupport ()

Macro Definition Documentation

LIBINT2_CONSTEXPR_STATICS

#define LIBINT2_CONSTEXPR_STATICS   0

Definition at line 133 of file libint2_derivative_calls.cc.