mqc_json_writer Module

Single entry point for all JSON output


Uses

  • module~~mqc_json_writer~~UsesGraph module~mqc_json_writer mqc_json_writer json_module json_module module~mqc_json_writer->json_module module~mqc_io_helpers mqc_io_helpers module~mqc_json_writer->module~mqc_io_helpers module~mqc_json_output_types mqc_json_output_types module~mqc_json_writer->module~mqc_json_output_types module~mqc_mbe_io mqc_mbe_io module~mqc_json_writer->module~mqc_mbe_io module~mqc_physical_constants mqc_physical_constants module~mqc_json_writer->module~mqc_physical_constants module~mqc_program_limits mqc_program_limits module~mqc_json_writer->module~mqc_program_limits pic_logger pic_logger module~mqc_json_writer->pic_logger pic_types pic_types module~mqc_json_writer->pic_types module~mqc_json_output_types->pic_types module~mqc_thermochemistry mqc_thermochemistry module~mqc_json_output_types->module~mqc_thermochemistry module~mqc_mbe_io->pic_logger module~mqc_mbe_io->pic_types module~mqc_elements mqc_elements module~mqc_mbe_io->module~mqc_elements module~mqc_physical_fragment mqc_physical_fragment module~mqc_mbe_io->module~mqc_physical_fragment pic_io pic_io module~mqc_mbe_io->pic_io module~mqc_physical_constants->pic_types module~mqc_program_limits->pic_types module~mqc_elements->pic_types pic_ascii pic_ascii module~mqc_elements->pic_ascii module~mqc_physical_fragment->module~mqc_physical_constants module~mqc_physical_fragment->pic_types module~mqc_physical_fragment->module~mqc_elements module~mqc_cgto mqc_cgto module~mqc_physical_fragment->module~mqc_cgto module~mqc_error mqc_error module~mqc_physical_fragment->module~mqc_error module~mqc_geometry mqc_geometry module~mqc_physical_fragment->module~mqc_geometry module~mqc_xyz_reader mqc_xyz_reader module~mqc_physical_fragment->module~mqc_xyz_reader module~mqc_thermochemistry->module~mqc_physical_constants module~mqc_thermochemistry->pic_logger module~mqc_thermochemistry->pic_types module~mqc_thermochemistry->module~mqc_elements module~mqc_thermochemistry->pic_io pic_lapack_interfaces pic_lapack_interfaces module~mqc_thermochemistry->pic_lapack_interfaces module~mqc_cgto->pic_types module~mqc_geometry->pic_types module~mqc_xyz_reader->pic_types module~mqc_xyz_reader->module~mqc_error module~mqc_xyz_reader->module~mqc_geometry

Used by

  • module~~mqc_json_writer~~UsedByGraph module~mqc_json_writer mqc_json_writer module~mqc_driver mqc_driver module~mqc_driver->module~mqc_json_writer proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->module~mqc_driver program~main main program~main->module~mqc_driver

Subroutines

public subroutine write_json_output(output_data)

THE single entry point for all JSON output

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Arguments

Type IntentOptional Attributes Name
type(json_output_data_t), intent(in) :: output_data

private subroutine write_gmbe_pie_json_impl(data)

Write GMBE PIE calculation results to output JSON file

Arguments

Type IntentOptional Attributes Name
type(json_output_data_t), intent(in) :: data

private subroutine write_mbe_breakdown_json_impl(data)

Write detailed MBE energy breakdown to JSON file

Arguments

Type IntentOptional Attributes Name
type(json_output_data_t), intent(in) :: data

private subroutine write_unfragmented_json_impl(data)

Write unfragmented calculation results to output JSON file

Arguments

Type IntentOptional Attributes Name
type(json_output_data_t), intent(in) :: data

private subroutine write_vibrational_json_impl(data)

Write vibrational analysis and thermochemistry results to JSON file

Arguments

Type IntentOptional Attributes Name
type(json_output_data_t), intent(in) :: data