#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 <functional>
#include <string>
#include <optional>

Include dependency graph for gradients.h:

This graph shows which files directly or indirectly include this file:

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

Typedefs
using	occ::qm::DispersionGradientFunc = std::function< std::pair< double, Mat3N >(const AOBasis &, const MolecularOrbitals &, int)>
	Callback that computes a dispersion energy and nuclear gradient for the given basis / orbitals / charge.

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

Functions
std::pair< double, Mat3N >	occ::qm::impl::compute_d4_dispersion (const std::vector< core::Atom > &atoms, int charge, const std::string &functional)

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)

Classes

Namespaces

Typedefs

Enumerations

Functions