mqc_elements Module

Provides atomic numbers, element symbols, and atomic masses for the complete periodic table (elements 1-118) with conversion functions between representations. Convert element symbol to atomic number Convert atomic number to element symbol Get atomic mass by atomic number


Uses

    • pic_ascii
    • pic_types
  • module~~mqc_elements~~UsesGraph module~mqc_elements mqc_elements pic_ascii pic_ascii module~mqc_elements->pic_ascii pic_types pic_types module~mqc_elements->pic_types

Used by

  • module~~mqc_elements~~UsedByGraph module~mqc_elements mqc_elements module~mqc_config_adapter mqc_config_adapter module~mqc_config_adapter->module~mqc_elements module~mqc_physical_fragment mqc_physical_fragment module~mqc_config_adapter->module~mqc_physical_fragment module~mqc_config_parser mqc_config_parser module~mqc_config_adapter->module~mqc_config_parser module~mqc_mbe_io mqc_mbe_io module~mqc_mbe_io->module~mqc_elements module~mqc_mbe_io->module~mqc_physical_fragment module~mqc_physical_fragment->module~mqc_elements module~mqc_thermochemistry mqc_thermochemistry module~mqc_thermochemistry->module~mqc_elements module~mqc_vibrational_analysis mqc_vibrational_analysis module~mqc_vibrational_analysis->module~mqc_elements module~mqc_vibrational_analysis->module~mqc_thermochemistry module~mqc_calculation_interface mqc_calculation_interface module~mqc_calculation_interface->module~mqc_physical_fragment module~mqc_calculation_interface->module~mqc_config_parser module~mqc_config_parser->module~mqc_physical_fragment module~mqc_driver mqc_driver module~mqc_driver->module~mqc_config_adapter module~mqc_driver->module~mqc_physical_fragment module~mqc_driver->module~mqc_config_parser module~mqc_frag_utils mqc_frag_utils module~mqc_driver->module~mqc_frag_utils module~mqc_json_output_types mqc_json_output_types module~mqc_driver->module~mqc_json_output_types module~mqc_json_writer mqc_json_writer module~mqc_driver->module~mqc_json_writer module~mqc_many_body_expansion mqc_many_body_expansion module~mqc_driver->module~mqc_many_body_expansion module~mqc_mbe mqc_mbe module~mqc_driver->module~mqc_mbe module~mqc_mbe_fragment_distribution_scheme mqc_mbe_fragment_distribution_scheme module~mqc_driver->module~mqc_mbe_fragment_distribution_scheme module~mqc_finite_differences mqc_finite_differences module~mqc_finite_differences->module~mqc_physical_fragment module~mqc_frag_utils->module~mqc_physical_fragment module~mqc_gmbe_utils mqc_gmbe_utils module~mqc_frag_utils->module~mqc_gmbe_utils module~mqc_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme->module~mqc_physical_fragment module~mqc_gmbe_fragment_distribution_scheme->module~mqc_thermochemistry module~mqc_gmbe_fragment_distribution_scheme->module~mqc_vibrational_analysis module~mqc_gmbe_fragment_distribution_scheme->module~mqc_json_output_types module~mqc_gmbe_fragment_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_gmbe_utils->module~mqc_physical_fragment module~mqc_json_output_types->module~mqc_thermochemistry module~mqc_json_writer->module~mqc_mbe_io module~mqc_json_writer->module~mqc_json_output_types module~mqc_many_body_expansion->module~mqc_config_adapter module~mqc_many_body_expansion->module~mqc_physical_fragment module~mqc_many_body_expansion->module~mqc_json_output_types module~mqc_mbe->module~mqc_mbe_io module~mqc_mbe->module~mqc_physical_fragment module~mqc_mbe->module~mqc_thermochemistry module~mqc_mbe->module~mqc_vibrational_analysis module~mqc_mbe->module~mqc_frag_utils module~mqc_mbe->module~mqc_gmbe_utils module~mqc_mbe->module~mqc_json_output_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_config_adapter module~mqc_mbe_fragment_distribution_scheme->module~mqc_mbe_io module~mqc_mbe_fragment_distribution_scheme->module~mqc_physical_fragment module~mqc_mbe_fragment_distribution_scheme->module~mqc_json_output_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_mbe module~mqc_method_base mqc_method_base module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_base module~mqc_method_factory mqc_method_factory module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_factory module~mqc_method_base->module~mqc_physical_fragment module~mqc_method_dft mqc_method_dft module~mqc_method_dft->module~mqc_physical_fragment module~mqc_method_dft->module~mqc_method_base module~mqc_method_hf mqc_method_hf module~mqc_method_hf->module~mqc_physical_fragment module~mqc_method_hf->module~mqc_method_base module~mqc_method_mcscf mqc_method_mcscf module~mqc_method_mcscf->module~mqc_physical_fragment module~mqc_method_mcscf->module~mqc_method_base module~mqc_method_xtb mqc_method_xtb module~mqc_method_xtb->module~mqc_physical_fragment module~mqc_method_xtb->module~mqc_method_base proc~apply_distance_screening apply_distance_screening proc~apply_distance_screening->module~mqc_config_adapter proc~apply_distance_screening->module~mqc_physical_fragment proc~calculate_fragment_distances calculate_fragment_distances proc~calculate_fragment_distances->module~mqc_physical_fragment proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->module~mqc_config_adapter proc~compute_energy_and_forces->module~mqc_driver proc~compute_gmbe compute_gmbe proc~compute_gmbe->module~mqc_physical_fragment proc~compute_gmbe->module~mqc_config_parser proc~compute_gmbe->module~mqc_gmbe_utils proc~compute_polymer_atoms compute_polymer_atoms proc~compute_polymer_atoms->module~mqc_physical_fragment proc~fragment_should_be_screened fragment_should_be_screened proc~fragment_should_be_screened->module~mqc_config_adapter proc~fragment_should_be_screened->module~mqc_physical_fragment proc~generate_intersections generate_intersections proc~generate_intersections->module~mqc_physical_fragment proc~generate_k_way_intersections_for_level generate_k_way_intersections_for_level proc~generate_k_way_intersections_for_level->module~mqc_physical_fragment proc~generate_polymer_intersections generate_polymer_intersections proc~generate_polymer_intersections->module~mqc_physical_fragment proc~gmbe_enumerate_pie_terms gmbe_enumerate_pie_terms proc~gmbe_enumerate_pie_terms->module~mqc_physical_fragment proc~gmbe_pie_coordinator gmbe_pie_coordinator proc~gmbe_pie_coordinator->module~mqc_physical_fragment proc~hessian_coordinator hessian_coordinator proc~hessian_coordinator->module~mqc_thermochemistry proc~hessian_coordinator->module~mqc_vibrational_analysis proc~hessian_coordinator->module~mqc_finite_differences proc~hessian_coordinator->module~mqc_json_output_types proc~hessian_coordinator->module~mqc_method_base proc~hessian_coordinator->module~mqc_method_factory proc~map_fragment_to_system_dipole_derivatives map_fragment_to_system_dipole_derivatives proc~map_fragment_to_system_dipole_derivatives->module~mqc_physical_fragment proc~map_fragment_to_system_gradient map_fragment_to_system_gradient proc~map_fragment_to_system_gradient->module~mqc_physical_fragment proc~map_fragment_to_system_hessian map_fragment_to_system_hessian proc~map_fragment_to_system_hessian->module~mqc_physical_fragment proc~parse_connectivity_generic parse_connectivity_generic proc~parse_connectivity_generic->module~mqc_physical_fragment proc~populate_vibrational_json_data populate_vibrational_json_data proc~populate_vibrational_json_data->module~mqc_thermochemistry proc~populate_vibrational_json_data->module~mqc_json_output_types proc~process_intersection_derivatives process_intersection_derivatives proc~process_intersection_derivatives->module~mqc_physical_fragment proc~process_intersection_derivatives->module~mqc_config_parser proc~process_intersection_derivatives->module~mqc_gmbe_utils proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->module~mqc_config_adapter proc~run_multi_molecule_calculations->module~mqc_config_parser proc~serial_gmbe_pie_processor serial_gmbe_pie_processor proc~serial_gmbe_pie_processor->module~mqc_physical_fragment proc~unfragmented_calculation unfragmented_calculation proc~unfragmented_calculation->module~mqc_thermochemistry proc~unfragmented_calculation->module~mqc_vibrational_analysis proc~unfragmented_calculation->module~mqc_json_output_types program~main main program~main->module~mqc_config_adapter program~main->module~mqc_physical_fragment program~main->module~mqc_config_parser program~main->module~mqc_driver module~mpi_fragment_work_smod mpi_fragment_work_smod module~mpi_fragment_work_smod->module~mqc_mbe_fragment_distribution_scheme module~mqc_config_parser_basic_sections mqc_config_parser_basic_sections module~mqc_config_parser_basic_sections->module~mqc_config_parser module~mqc_config_parser_calc_settings mqc_config_parser_calc_settings module~mqc_config_parser_calc_settings->module~mqc_config_parser module~mqc_config_parser_fragments mqc_config_parser_fragments module~mqc_config_parser_fragments->module~mqc_config_parser module~mqc_config_parser_molecules mqc_config_parser_molecules module~mqc_config_parser_molecules->module~mqc_config_parser module~mqc_config_parser_structure mqc_config_parser_structure module~mqc_config_parser_structure->module~mqc_config_parser module~mqc_hessian_distribution_scheme mqc_hessian_distribution_scheme module~mqc_hessian_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_method_factory->module~mqc_method_base module~mqc_method_factory->module~mqc_method_dft module~mqc_method_factory->module~mqc_method_hf module~mqc_method_factory->module~mqc_method_mcscf module~mqc_method_factory->module~mqc_method_xtb 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~check_fragment_overlap check_fragment_overlap proc~check_fragment_overlap->module~mqc_config_parser proc~distributed_unfragmented_hessian distributed_unfragmented_hessian proc~distributed_unfragmented_hessian->module~mqc_json_output_types proc~global_coordinator global_coordinator proc~global_coordinator->module~mqc_json_output_types proc~gmbe_run_distributed gmbe_context_t%gmbe_run_distributed proc~gmbe_run_distributed->module~mqc_gmbe_fragment_distribution_scheme proc~gmbe_run_distributed->module~mqc_mbe_fragment_distribution_scheme proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->module~mqc_gmbe_fragment_distribution_scheme proc~hessian_worker hessian_worker proc~hessian_worker->module~mqc_finite_differences proc~hessian_worker->module~mqc_method_base proc~hessian_worker->module~mqc_method_factory proc~initialize_fragmented_system initialize_fragmented_system proc~initialize_fragmented_system->module~mqc_config_parser 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~molecule_to_system_geometry molecule_to_system_geometry proc~molecule_to_system_geometry->module~mqc_config_parser proc~populate_unfragmented_json_data populate_unfragmented_json_data proc~populate_unfragmented_json_data->module~mqc_json_output_types proc~serial_fragment_processor serial_fragment_processor proc~serial_fragment_processor->module~mqc_json_output_types proc~xtb_calc_hessian xtb_method_t%xtb_calc_hessian proc~xtb_calc_hessian->module~mqc_finite_differences

Variables

Type Visibility Attributes Name Initial
real(kind=dp), private, parameter :: element_masses(n_elements) = [1.008_dp, 4.0026_dp, 6.94_dp, 9.0122_dp, 10.81_dp, 12.011_dp, 14.007_dp, 15.999_dp, 18.998_dp, 20.180_dp, 22.990_dp, 24.305_dp, 26.982_dp, 28.085_dp, 30.974_dp, 32.06_dp, 35.45_dp, 39.948_dp, 39.098_dp, 40.078_dp, 44.956_dp, 47.867_dp, 50.942_dp, 51.996_dp, 54.938_dp, 55.845_dp, 58.933_dp, 58.693_dp, 63.546_dp, 65.38_dp, 69.723_dp, 72.630_dp, 74.922_dp, 78.971_dp, 79.904_dp, 83.798_dp, 85.468_dp, 87.62_dp, 88.906_dp, 91.224_dp, 92.906_dp, 95.95_dp, 98.0_dp, 101.07_dp, 102.91_dp, 106.42_dp, 107.87_dp, 112.41_dp, 114.82_dp, 118.71_dp, 121.76_dp, 127.60_dp, 126.90_dp, 131.29_dp, 132.91_dp, 137.33_dp, 138.91_dp, 140.12_dp, 140.91_dp, 144.24_dp, 145.0_dp, 150.36_dp, 151.96_dp, 157.25_dp, 158.93_dp, 162.50_dp, 164.93_dp, 167.26_dp, 168.93_dp, 173.05_dp, 174.97_dp, 178.49_dp, 180.95_dp, 183.84_dp, 186.21_dp, 190.23_dp, 192.22_dp, 195.08_dp, 196.97_dp, 200.59_dp, 204.38_dp, 207.2_dp, 208.98_dp, 209.0_dp, 210.0_dp, 222.0_dp, 223.0_dp, 226.0_dp, 227.0_dp, 232.04_dp, 231.04_dp, 238.03_dp, 237.0_dp, 244.0_dp, 243.0_dp, 247.0_dp, 247.0_dp, 251.0_dp, 252.0_dp, 257.0_dp, 258.0_dp, 259.0_dp, 262.0_dp, 267.0_dp, 268.0_dp, 271.0_dp, 272.0_dp, 270.0_dp, 276.0_dp, 281.0_dp, 280.0_dp, 285.0_dp, 284.0_dp, 289.0_dp, 288.0_dp, 293.0_dp, 294.0_dp, 294.0_dp]

Standard atomic masses in atomic mass units (amu) Based on IUPAC standard atomic weights, ordered by atomic number
character(len=2), private, parameter :: element_symbols(n_elements) = [character(len=2)::'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og']

Element symbols for the complete periodic table (H through Og) Ordered by atomic number from 1 to 118
integer, private, parameter :: n_elements = 118

Functions

public pure function element_mass(atomic_number) result(mass)

Return atomic mass in atomic mass units (amu) for a given atomic number Uses standard atomic weights from IUPAC

Arguments

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

Return Value real(kind=dp)

public pure function element_number_to_symbol(atomic_number) result(symbol)

Convert atomic number to element symbol Covers the complete periodic table (elements 1-118)

Arguments

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

Return Value character(len=2)

public pure function element_symbol_to_number(symbol) result(atomic_number)

Convert element symbol to atomic number Covers the complete periodic table (elements 1-118)

Arguments

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

Return Value integer