pairinteraction.h File Reference

#include <algorithm>
#include <cctype>
#include <fmt/core.h>
#include <occ/core/log.h>
#include <occ/core/units.h>
#include <occ/interaction/polarization.h>
#include <occ/qm/hf_fwd.h>
#include <occ/qm/spinorbital.h>
#include <occ/qm/wavefunction.h>
#include <stdexcept>
#include <string>

Include dependency graph for pairinteraction.h:

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

Classes
struct	occ::interaction::CEParameterizedModel
struct	occ::interaction::CEMonomerCalculationParameters
struct	occ::interaction::CEEnergyComponents
struct	occ::interaction::CEModelInteraction
class	occ::interaction::HartreeFock
struct	occ::interaction::Wavefunction

Namespaces
namespace	occ
namespace	occ::interaction
	interactions energies including CrystalExplorer model energies

Functions
void	occ::interaction::compute_ce_model_energies (Wavefunction &wfn, HartreeFock &hf, const CEMonomerCalculationParameters &params={})
template<typename Procedure>
double	occ::interaction::compute_polarization_energy (const Wavefunction &wfn_a, const Procedure &proc_a, const Wavefunction &wfn_b, const Procedure &proc_b)
CEParameterizedModel	occ::interaction::ce_model_from_string (const std::string &name)
	The CrystalExplorer model called name (case-insensitive): ce-b3lyp, ce-hf, ce-1p, ce-2p or ce-5p, with their -xdm and -wb97m-v aliases.
bool	occ::interaction::model_name_implies_xtb (const std::string &name)
	Whether name selects the in-tree xtb backend, which implements GFN2-xTB only: xtb, gfn2 or gfn2-xtb, case-insensitive.

Variables
CEParameterizedModel	occ::interaction::CE_HF_321G
CEParameterizedModel	occ::interaction::CE_B3LYP_631Gdp
CEParameterizedModel	occ::interaction::CE_XDM_FIT
constexpr double	occ::interaction::CE1p_XDM_KREP {0.77850434}
CEParameterizedModel	occ::interaction::CE1_XDM_B3LYP
CEParameterizedModel	occ::interaction::CE1_XDM_WB97MV
CEParameterizedModel	occ::interaction::CE2_XDM_B3LYP
CEParameterizedModel	occ::interaction::CE2_XDM_WB97MV
CEParameterizedModel	occ::interaction::CE5_XDM_WB97MV
CEParameterizedModel	occ::interaction::CE1_XDM = CE1_XDM_B3LYP
CEParameterizedModel	occ::interaction::CE2_XDM = CE2_XDM_B3LYP
CEParameterizedModel	occ::interaction::CE5_XDM = CE5_XDM_WB97MV