Classes
class	SCFSolver

Functions
std::string	run_nscf (const std::string &input_path, bool write_output_files=true)

std::string	run_scf (const std::string &input_path, bool write_output_files=true)

Function Documentation

◆ run_nscf()

std::string q3::bindings::run_nscf	(	const std::string &	input_path,
		bool	write_output_files = `true`
	)

inline

Run a non-self-consistent field (single-pass diagonalization) and return results as a JSON string.

Requires a prior SCF run to have written an effective-potential checkpoint in <outdir>/<prefix>.save/effective-potential.q3cp.

Definition at line 84 of file q3_core_api.hpp.

References q3::log::apply_verbosity(), q3::InputData::calculation, q3::ProfilingCounters::instance(), q3::InputData::output_directory, q3::parse_input(), q3::InputData::prefix, q3::ProfilingCounters::reset(), q3::results_json_string(), q3::run_flavor(), q3::InputData::verbosity, and q3::write_results_json().

◆ run_scf()

std::string q3::bindings::run_scf	(	const std::string &	input_path,
		bool	write_output_files = `true`
	)

inline

Run a self-consistent field calculation and return results as a JSON string.

Parameters

input_path: Path to a Q3 YAML input file with calculation = scf (or equivalent). write_output_files: When true (default), also write results.json and checkpoint files to the outdir specified in the YAML. When false, results are only returned as the JSON string (useful for in-memory workflows).

Returns

JSON string with the same schema as results.json.

No command line to defer to in-process, so the deck alone decides – and the empty second argument is what makes a "default" deck put the level back rather than inherit whatever the previous call left it at.

Definition at line 52 of file q3_core_api.hpp.