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

Include dependency graph for gradients.h:

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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

Typedefs
using	occ::qm::DispersionGradientFunc
	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)