#include <cstdint>
#include <optional>
#include <string>
#include <vector>
#include <nlohmann/json.hpp>
#include "generated/esse/core/reusable/energy.hpp"
#include "generated/esse/properties/non_scalar/stress_tensor.hpp"
#include "generated/esse/properties/non_scalar/total_energy_contributions.hpp"
#include "generated/esse/properties/scalar/fermi_energy.hpp"
#include "generated/esse/properties/scalar/total_energy.hpp"
#include "generated/esse/properties/structural/atomic_forces.hpp"
#include "generated/q3/results.hpp"
#include "io/json_file.hpp"
#include "layer_0_core/execution/threading.hpp"
#include "layer_0_core/types/init.hpp"
#include "layer_4_computation/state/internal/energies/kohn_sham/planewave/init.hpp"

Namespaces
namespace	q3

Functions
generated::AtomicForces	q3::atomic_forces (const std::vector< Vector3D > &values_in_ry_per_bohr)
	Forces in Ry/bohr as ESSE's atomic_forces, atoms by 1-based id: the total or one contribution.

generated::Energy	q3::energy (const std::string &name, Real value_in_ry)
	One of Q3's energies that ESSE has no property for, as an ESSE energy in rydberg.

template<typename Record >
std::optional< Record >	q3::find_record (const generated::Results &results)
	The record of type `Record` the results list, or nothing when they list none.

generated::Results	q3::new_results (const std::string &flavor)

template<typename Record >
std::string	q3::record_name ()
	The `name` every record of the generated ESSE type `Record` carries.

std::string	q3::results_json_string (const generated::Results &results)

void	q3::set_energy_records (generated::Results &results, Real total_energy_in_ry, const PlanewaveKohnShamEnergies &energies)

void	q3::set_fermi_energy (generated::Results &results, Real fermi_energy_in_ry)
	ESSE's fermi_energy record, in rydberg.

template<typename Record >
void	q3::set_record (generated::Results &results, const Record &record)
	List `record` in the results, in place of any record of the same name.

generated::StressTensor	q3::stress_tensor (const Real(&values_in_kbar)[3][3])
	A stress in kbar as ESSE's stress_tensor: the total or one contribution to it.

std::vector< std::vector< double > >	q3::to_matrix (const Real(&matrix)[3][3])
	A 3x3 matrix as ESSE lists one: three rows of three.

std::vector< double >	q3::to_vector (const Vector3D &vector)
	A vector as ESSE lists one: [x, y, z].

void	q3::write_results_json (const generated::Results &results, const std::string &output_path)
	Write the results to `output_path` as results.json.

Namespaces

Functions