gradients.h File Reference

#include <occ/core/atom.h>
#include <occ/core/element.h>
#include <occ/core/log.h>
#include <occ/core/timings.h>
#include <occ/qm/expectation.h>
#include <occ/qm/mo.h>
#include <occ/xdm/xdm.h>
#include <string>
#include <optional>

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Classes
class	occ::qm::GradientEvaluator< Proc >

Namespaces
namespace	occ
namespace	occ::qm
	quantum mechanics/quantum chemistry functionality including Hartree-Fock and more
namespace	occ::qm::impl

Enumerations
enum class	occ::qm::DispersionType { occ::qm::None , occ::qm::D4 , occ::qm::XDM }

Functions
std::pair< double, Mat3N >	occ::qm::impl::compute_d4_dispersion (const std::vector< core::Atom > &atoms, int charge, const std::string &functional)
std::pair< double, Mat3N >	occ::qm::impl::compute_xdm_dispersion (const AOBasis &basis, const MolecularOrbitals &mo, int charge, const std::string &functional, const std::optional< occ::xdm::XDM::Parameters > &params=std::nullopt)
double	occ::qm::impl::accumulate1 (SpinorbitalKind sk, int r, Mat op, Mat D)
double	occ::qm::impl::accumulate2 (SpinorbitalKind sk, int r, Mat op, Mat D)