mqc_mbe_io Module

Non-JSON I/O utilities for MBE calculations JSON output has been centralized in mqc_json_writer module


Uses

  • module~~mqc_mbe_io~~UsesGraph module~mqc_mbe_io mqc_mbe_io 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 pic_logger pic_logger module~mqc_mbe_io->pic_logger pic_types pic_types module~mqc_mbe_io->pic_types module~mqc_elements->pic_types pic_ascii pic_ascii module~mqc_elements->pic_ascii module~mqc_physical_fragment->module~mqc_elements module~mqc_physical_fragment->pic_types 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_physical_constants mqc_physical_constants module~mqc_physical_fragment->module~mqc_physical_constants module~mqc_xyz_reader mqc_xyz_reader module~mqc_physical_fragment->module~mqc_xyz_reader module~mqc_cgto->pic_types module~mqc_geometry->pic_types module~mqc_physical_constants->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_mbe_io~~UsedByGraph module~mqc_mbe_io mqc_mbe_io module~mqc_json_writer mqc_json_writer module~mqc_json_writer->module~mqc_mbe_io module~mqc_mbe mqc_mbe module~mqc_mbe->module~mqc_mbe_io module~mqc_mbe_fragment_distribution_scheme mqc_mbe_fragment_distribution_scheme module~mqc_mbe_fragment_distribution_scheme->module~mqc_mbe_io module~mqc_mbe_fragment_distribution_scheme->module~mqc_mbe module~mpi_fragment_work_smod mpi_fragment_work_smod module~mpi_fragment_work_smod->module~mqc_mbe_fragment_distribution_scheme module~mqc_driver mqc_driver module~mqc_driver->module~mqc_json_writer module~mqc_driver->module~mqc_mbe module~mqc_driver->module~mqc_mbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_hessian_distribution_scheme mqc_hessian_distribution_scheme module~mqc_hessian_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_serial_fragment_processor mqc_serial_fragment_processor module~mqc_serial_fragment_processor->module~mqc_mbe_fragment_distribution_scheme module~mqc_unfragmented_workflow mqc_unfragmented_workflow module~mqc_unfragmented_workflow->module~mqc_mbe_fragment_distribution_scheme proc~gmbe_run_distributed gmbe_context_t%gmbe_run_distributed proc~gmbe_run_distributed->module~mqc_mbe_fragment_distribution_scheme proc~gmbe_run_distributed->module~mqc_gmbe_fragment_distribution_scheme proc~mbe_run_distributed mbe_context_t%mbe_run_distributed proc~mbe_run_distributed->module~mqc_mbe_fragment_distribution_scheme proc~mbe_run_serial mbe_context_t%mbe_run_serial proc~mbe_run_serial->module~mqc_mbe_fragment_distribution_scheme proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->module~mqc_driver proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->module~mqc_gmbe_fragment_distribution_scheme program~main main program~main->module~mqc_driver

Functions

public function get_frag_level_name(frag_level) result(level_name)

Map body level (n-mer) to descriptive name Supports up to decamers (10-mers), then falls back to “N-mers” format

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: frag_level

Return Value character(len=32)


Subroutines

public subroutine print_detailed_breakdown(polymers, fragment_count, max_level, energies, delta_energies)

Print detailed energy breakdown for each fragment Shows full energy and deltaE correction for all monomers, dimers, trimers, etc. Uses int64 for fragment_count to handle large fragment counts that overflow int32.

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: polymers(:,:)
integer(kind=int64), intent(in) :: fragment_count
integer, intent(in) :: max_level
real(kind=dp), intent(in) :: energies(:)
real(kind=dp), intent(in) :: delta_energies(:)

public subroutine print_fragment_xyz(fragment_idx, phys_frag)

Print fragment geometry in XYZ format

Arguments

Type IntentOptional Attributes Name
integer(kind=int64), intent(in) :: fragment_idx
type(physical_fragment_t), intent(in) :: phys_frag