mqc_io_helpers Module


Used by

  • module~~mqc_io_helpers~~UsedByGraph module~mqc_io_helpers mqc_io_helpers module~mqc_driver mqc_driver module~mqc_driver->module~mqc_io_helpers module~mqc_json_writer mqc_json_writer module~mqc_driver->module~mqc_json_writer module~mqc_json_writer->module~mqc_io_helpers proc~merge_multi_molecule_json merge_multi_molecule_json proc~merge_multi_molecule_json->module~mqc_io_helpers proc~read_json_content read_json_content proc~read_json_content->module~mqc_io_helpers proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->module~mqc_io_helpers program~main main program~main->module~mqc_io_helpers program~main->module~mqc_driver proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->module~mqc_driver

Variables

Type Visibility Attributes Name Initial
character(len=256), private :: current_basename = ""
character(len=256), private :: output_json_filename = "results.json"

Functions

public function ends_with(str, suffix)

Check if string ends with suffix

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: str
character(len=*), intent(in) :: suffix

Return Value logical

public function get_basename() result(basename)

Get the base name without “output_” prefix and “.json” suffix Example: “output_w1.json” -> “w1”

Arguments

None

Return Value character(len=256)

public function get_molecule_name(filename) result(name)

Extract molecule name from filename Example: “output_multi_structure_molecule_1.json” -> “molecule_1”

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: filename

Return Value character(len=256)

public function get_output_json_filename() result(filename)

Get the current JSON output filename

Arguments

None

Return Value character(len=256)


Subroutines

public subroutine set_molecule_suffix(suffix)

Append a suffix to the output filename (e.g., for multi-molecule mode) Example: suffix=”_mol1” -> “output_multi_structure_mol1.json”

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: suffix

public subroutine set_output_json_filename(input_filename)

Set the JSON output filename based on input filename Example: “water.mqc” -> “output_water.json”

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: input_filename