mqc_json Module


Uses

    • pic_logger
    • pic_io
  • module~~mqc_json~~UsesGraph module~mqc_json mqc_json pic_io pic_io module~mqc_json->pic_io pic_logger pic_logger module~mqc_json->pic_logger

Used by

  • module~~mqc_json~~UsedByGraph module~mqc_json mqc_json module~mqc_driver mqc_driver module~mqc_driver->module~mqc_json proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->module~mqc_json 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 merge_multi_molecule_json(individual_files, nmol)

Merge individual molecule JSON files into a single combined file

Arguments

Type IntentOptional Attributes Name
character(len=256), intent(in) :: individual_files(:)
integer, intent(in) :: nmol

private subroutine read_json_content(unit_in, mol_index, unit_out, filename)

Read and write JSON content from an individual molecule file Properly handles nested structures from fragmented calculations

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit_in
integer, intent(in) :: mol_index
integer, intent(in) :: unit_out
character(len=*), intent(in) :: filename