Crystal-growth calculator using a DMA-multipole + exp-6 (Williams) interaction model. More...

#include <dma_cg.h>

Inheritance diagram for occ::mults::DMACrystalGrowthCalculator:

Collaboration diagram for occ::mults::DMACrystalGrowthCalculator:

Public Member Functions
	DMACrystalGrowthCalculator (const occ::crystal::Crystal &crystal, const occ::driver::CrystalGrowthCalculatorOptions &options)
void	init_monomer_energies () override
void	converge_lattice_energy () override
void	set_reference_level (const occ::driver::DMAReferenceLevel &ref)
	Set the reference QM level used to generate the monomer multipoles (defaults to ce-b3lyp).
Public Member Functions inherited from occ::driver::CEModelCrystalGrowthCalculator
	CEModelCrystalGrowthCalculator (const crystal::Crystal &crystal, const CrystalGrowthCalculatorOptions &options)
cg::CrystalGrowthResult	evaluate_molecular_surroundings () override
cg::MoleculeResult	process_neighbors_for_symmetry_unique_molecule (int i, const std::string &molname) override
Public Member Functions inherited from occ::driver::CrystalGrowthCalculator
	CrystalGrowthCalculator (const crystal::Crystal &crystal, const CrystalGrowthCalculatorOptions &options)
void	set_options (const CrystalGrowthCalculatorOptions &opts)
const auto &	options () const
auto &	options ()
auto &	gas_phase_wavefunctions ()
auto &	solvated_wavefunctions ()
auto &	inner_wavefunctions ()
auto &	outer_wavefunctions ()
auto &	solvated_surface_properties ()
auto &	crystal ()
const auto &	molecules ()
auto &	nearest_dimers ()
auto &	full_dimers ()
auto &	dimer_energies ()
auto &	solution_terms ()
auto &	interaction_energies ()
auto &	crystal_interaction_energies ()
void	set_molecule_charges (const std::vector< int > &charges)
const auto &	lattice_energies () const

Additional Inherited Members
Protected Attributes inherited from occ::driver::CrystalGrowthCalculator
crystal::Crystal	m_crystal
std::vector< occ::core::Molecule >	m_molecules
std::vector< double >	m_lattice_energies
WavefunctionList	m_gas_phase_wavefunctions
WavefunctionList	m_solvated_wavefunctions
std::vector< cg::SolvationData >	m_solvated_surface_properties
crystal::CrystalDimers	m_full_dimers
cg::PairEnergies	m_dimer_energies
crystal::CrystalDimers	m_nearest_dimers
std::vector< cg::DimerResults >	m_interaction_energies
std::vector< cg::DimerResults >	m_crystal_interaction_energies
std::vector< double >	m_solution_terms
double	m_standard_state_shift {0.0}
	kJ/mol, from the active solvation model. See write_energy_summary.

Detailed Description

Crystal-growth calculator using a DMA-multipole + exp-6 (Williams) interaction model.

Overrides the monomer setup and lattice-energy convergence of CEModelCrystalGrowthCalculator; solvation is a fixed (unpolarized) continuum from the gas-phase DMA multipoles on a CPCM cavity.

Constructor & Destructor Documentation

◆ DMACrystalGrowthCalculator()

occ::mults::DMACrystalGrowthCalculator::DMACrystalGrowthCalculator	(	const occ::crystal::Crystal &	crystal,
		const occ::driver::CrystalGrowthCalculatorOptions &	options )

Member Function Documentation

◆ converge_lattice_energy()

void occ::mults::DMACrystalGrowthCalculator::converge_lattice_energy ( )

overridevirtual

Reimplemented from occ::driver::CEModelCrystalGrowthCalculator.

◆ init_monomer_energies()

void occ::mults::DMACrystalGrowthCalculator::init_monomer_energies ( )

overridevirtual

Reimplemented from occ::driver::CEModelCrystalGrowthCalculator.

◆ set_reference_level()

void occ::mults::DMACrystalGrowthCalculator::set_reference_level ( const occ::driver::DMAReferenceLevel & ref )

inline

Set the reference QM level used to generate the monomer multipoles (defaults to ce-b3lyp).

Call before init_monomer_energies().

The documentation for this class was generated from the following file:

/home/runner/work/occ/occ/include/occ/mults/dma_cg.h

Public Member Functions