unfragmented_calculation Interface

interface


Calls

interface~~unfragmented_calculation~~CallsGraph interface~unfragmented_calculation unfragmented_calculation proc~unfragmented_calculation unfragmented_calculation interface~unfragmented_calculation->proc~unfragmented_calculation cart_disp cart_disp proc~unfragmented_calculation->cart_disp configuration configuration proc~unfragmented_calculation->configuration eigenvalues eigenvalues proc~unfragmented_calculation->eigenvalues error error proc~unfragmented_calculation->error fc_mdyne fc_mdyne proc~unfragmented_calculation->fc_mdyne force_constants force_constants proc~unfragmented_calculation->force_constants frequencies frequencies proc~unfragmented_calculation->frequencies info info proc~unfragmented_calculation->info interface~do_fragment_work do_fragment_work proc~unfragmented_calculation->interface~do_fragment_work ir_intensities ir_intensities proc~unfragmented_calculation->ir_intensities proc~check_duplicate_atoms check_duplicate_atoms proc~unfragmented_calculation->proc~check_duplicate_atoms proc~compute_thermochemistry compute_thermochemistry proc~unfragmented_calculation->proc~compute_thermochemistry proc~compute_vibrational_analysis compute_vibrational_analysis proc~unfragmented_calculation->proc~compute_vibrational_analysis proc~compute_vibrational_frequencies compute_vibrational_frequencies proc~unfragmented_calculation->proc~compute_vibrational_frequencies proc~energy_total energy_t%energy_total proc~unfragmented_calculation->proc~energy_total proc~error_get_full_trace error_t%error_get_full_trace proc~unfragmented_calculation->proc~error_get_full_trace proc~error_get_message error_t%error_get_message proc~unfragmented_calculation->proc~error_get_message proc~error_has_error error_t%error_has_error proc~unfragmented_calculation->proc~error_has_error proc~fragment_compute_nelec physical_fragment_t%fragment_compute_nelec proc~unfragmented_calculation->proc~fragment_compute_nelec proc~print_vibrational_analysis print_vibrational_analysis proc~unfragmented_calculation->proc~print_vibrational_analysis proc~result_destroy calculation_result_t%result_destroy proc~unfragmented_calculation->proc~result_destroy projected_hessian projected_hessian proc~unfragmented_calculation->projected_hessian reduced_masses reduced_masses proc~unfragmented_calculation->reduced_masses to_char to_char proc~unfragmented_calculation->to_char proc~do_fragment_work do_fragment_work interface~do_fragment_work->proc~do_fragment_work proc~check_duplicate_atoms->error proc~check_duplicate_atoms->to_char proc~element_number_to_symbol element_number_to_symbol proc~check_duplicate_atoms->proc~element_number_to_symbol proc~error_set error_t%error_set proc~check_duplicate_atoms->proc~error_set proc~compute_electronic_entropy compute_electronic_entropy proc~compute_thermochemistry->proc~compute_electronic_entropy proc~compute_moments_of_inertia compute_moments_of_inertia proc~compute_thermochemistry->proc~compute_moments_of_inertia proc~compute_partition_functions compute_partition_functions proc~compute_thermochemistry->proc~compute_partition_functions proc~compute_rotational_constants compute_rotational_constants proc~compute_thermochemistry->proc~compute_rotational_constants proc~compute_rotational_thermo compute_rotational_thermo proc~compute_thermochemistry->proc~compute_rotational_thermo proc~compute_translational_thermo compute_translational_thermo proc~compute_thermochemistry->proc~compute_translational_thermo proc~compute_vibrational_thermo compute_vibrational_thermo proc~compute_thermochemistry->proc~compute_vibrational_thermo proc~compute_zpe compute_zpe proc~compute_thermochemistry->proc~compute_zpe proc~compute_vibrational_analysis->proc~compute_vibrational_frequencies proc~compute_cartesian_displacements compute_cartesian_displacements proc~compute_vibrational_analysis->proc~compute_cartesian_displacements proc~compute_force_constants compute_force_constants proc~compute_vibrational_analysis->proc~compute_force_constants proc~compute_ir_intensities compute_ir_intensities proc~compute_vibrational_analysis->proc~compute_ir_intensities proc~compute_reduced_masses compute_reduced_masses proc~compute_vibrational_analysis->proc~compute_reduced_masses proc~compute_vibrational_frequencies->error pic_syev pic_syev proc~compute_vibrational_frequencies->pic_syev proc~mass_weight_hessian mass_weight_hessian proc~compute_vibrational_frequencies->proc~mass_weight_hessian proc~project_translation_rotation project_translation_rotation proc~compute_vibrational_frequencies->proc~project_translation_rotation warning warning proc~compute_vibrational_frequencies->warning proc~mp2_total mp2_energy_t%mp2_total proc~energy_total->proc~mp2_total proc~error_get_full_trace->proc~error_has_error proc~print_vibrational_analysis->info proc~print_vibrational_analysis->proc~compute_thermochemistry proc~print_vibrational_analysis->proc~element_number_to_symbol proc~print_thermochemistry print_thermochemistry proc~print_vibrational_analysis->proc~print_thermochemistry proc~print_vibrational_analysis->warning proc~result_reset calculation_result_t%result_reset proc~result_destroy->proc~result_reset proc~element_mass element_mass proc~compute_cartesian_displacements->proc~element_mass proc~compute_ir_intensities->proc~element_mass proc~compute_moments_of_inertia->to_char proc~compute_moments_of_inertia->pic_syev proc~compute_moments_of_inertia->warning proc~compute_moments_of_inertia->proc~element_mass proc~compute_reduced_masses->proc~element_mass proc~compute_zpe->to_char proc~compute_zpe->warning proc~do_fragment_work->configuration proc~do_fragment_work->to_char proc~do_fragment_work->proc~error_set calc_energy calc_energy proc~do_fragment_work->calc_energy calc_gradient calc_gradient proc~do_fragment_work->calc_gradient calc_hessian calc_hessian proc~do_fragment_work->calc_hessian proc~calc_type_to_string calc_type_to_string proc~do_fragment_work->proc~calc_type_to_string proc~create_method create_method proc~do_fragment_work->proc~create_method proc~energy_reset energy_t%energy_reset proc~do_fragment_work->proc~energy_reset proc~error_add_context error_t%error_add_context proc~do_fragment_work->proc~error_add_context proc~print_fragment_xyz print_fragment_xyz proc~do_fragment_work->proc~print_fragment_xyz proc~mass_weight_hessian->proc~element_mass proc~print_thermochemistry->info pic_gesvd pic_gesvd proc~project_translation_rotation->pic_gesvd proc~project_translation_rotation->proc~element_mass proc~result_reset->proc~energy_reset proc~error_clear error_t%error_clear proc~result_reset->proc~error_clear proc~factory_create method_factory_t%factory_create proc~create_method->proc~factory_create proc~mp2_reset mp2_energy_t%mp2_reset proc~energy_reset->proc~mp2_reset proc~print_fragment_xyz->info proc~print_fragment_xyz->to_char proc~print_fragment_xyz->proc~element_number_to_symbol proc~to_angstrom to_angstrom proc~print_fragment_xyz->proc~to_angstrom

Called by

interface~~unfragmented_calculation~~CalledByGraph interface~unfragmented_calculation unfragmented_calculation proc~run_unfragmented_calculation run_unfragmented_calculation proc~run_unfragmented_calculation->interface~unfragmented_calculation proc~run_calculation run_calculation proc~run_calculation->proc~run_unfragmented_calculation proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->proc~run_calculation proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->proc~run_calculation program~main main program~main->proc~run_calculation program~main->proc~run_multi_molecule_calculations

public module subroutine unfragmented_calculation(sys_geom, config, result_out, json_data)

Arguments

Type IntentOptional Attributes Name
type(system_geometry_t), intent(in) :: sys_geom
type(driver_config_t), intent(in) :: config

Driver configuration (includes method_config, calc_type, etc.)
type(calculation_result_t), intent(out), optional :: result_out
type(json_output_data_t), intent(out), optional :: json_data