dft.h File Reference

#include <occ/core/energy_components.h>
#include <occ/core/linear_algebra.h>
#include <occ/core/parallel.h>
#include <occ/core/timings.h>
#include <occ/dft/dft_gradient_kernels.h>
#include <occ/dft/dft_kernels.h>
#include <occ/dft/dft_method.h>
#include <occ/dft/functional.h>
#include <occ/numint/grid_types.h>
#include <occ/numint/grid_utils.h>
#include <occ/numint/molecular_grid.h>
#include <occ/dft/nonlocal_correlation.h>
#include <occ/dft/range_separated_parameters.h>
#include <occ/dft/xc_potential_matrix.h>
#include <occ/gto/density.h>
#include <occ/gto/gto.h>
#include <occ/qm/scf_method.h>
#include <occ/qm/hf.h>
#include <occ/qm/mo.h>
#include <occ/qm/spinorbital.h>
#include <cstdlib>
#include <string>
#include <vector>

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Classes
class	occ::dft::DFT
struct	occ::dft::MolecularOrbitals

Namespaces
namespace	occ
namespace	occ::dft
	functionality related to Kohn-Sham density functional theory

Typedefs
using	occ::dft::PointChargeList = std::vector<occ::core::PointCharge>
using	occ::dft::IVec
using	occ::dft::Mat3N
using	occ::dft::MatN4
using	occ::dft::Vec

Functions
template<SpinorbitalKind kind, typename TA>
TA::Scalar	occ::dft::expectation (const TA &left, const TA &right)