mqc_json_output_types Module


Uses

  • module~~mqc_json_output_types~~UsesGraph module~mqc_json_output_types mqc_json_output_types module~mqc_thermochemistry mqc_thermochemistry module~mqc_json_output_types->module~mqc_thermochemistry pic_types pic_types module~mqc_json_output_types->pic_types module~mqc_thermochemistry->pic_types module~mqc_elements mqc_elements module~mqc_thermochemistry->module~mqc_elements module~mqc_physical_constants mqc_physical_constants module~mqc_thermochemistry->module~mqc_physical_constants pic_io pic_io module~mqc_thermochemistry->pic_io pic_lapack_interfaces pic_lapack_interfaces module~mqc_thermochemistry->pic_lapack_interfaces pic_logger pic_logger module~mqc_thermochemistry->pic_logger module~mqc_elements->pic_types pic_ascii pic_ascii module~mqc_elements->pic_ascii module~mqc_physical_constants->pic_types

Used by

  • module~~mqc_json_output_types~~UsedByGraph module~mqc_json_output_types mqc_json_output_types module~mqc_driver mqc_driver 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_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme 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_json_writer->module~mqc_json_output_types module~mqc_many_body_expansion->module~mqc_json_output_types module~mqc_mbe->module~mqc_json_output_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_json_output_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_mbe 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~hessian_coordinator hessian_coordinator proc~hessian_coordinator->module~mqc_json_output_types proc~populate_unfragmented_json_data populate_unfragmented_json_data proc~populate_unfragmented_json_data->module~mqc_json_output_types proc~populate_vibrational_json_data populate_vibrational_json_data proc~populate_vibrational_json_data->module~mqc_json_output_types proc~serial_fragment_processor serial_fragment_processor proc~serial_fragment_processor->module~mqc_json_output_types proc~unfragmented_calculation unfragmented_calculation proc~unfragmented_calculation->module~mqc_json_output_types module~mpi_fragment_work_smod mpi_fragment_work_smod module~mpi_fragment_work_smod->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~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->module~mqc_driver 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~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 program~main main program~main->module~mqc_driver

Variables

Type Visibility Attributes Name Initial
integer, public, parameter :: OUTPUT_MODE_GMBE_PIE = 3
integer, public, parameter :: OUTPUT_MODE_MBE = 2
integer, public, parameter :: OUTPUT_MODE_NONE = 0
integer, public, parameter :: OUTPUT_MODE_UNFRAGMENTED = 1

Derived Types

type, public ::  json_output_data_t

Unified container for all JSON output data

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Components

Type Visibility Attributes Name Initial
real(kind=dp), public, allocatable :: delta_energies(:)

MBE delta corrections
real(kind=dp), public, allocatable :: dipole(:)

(3)
real(kind=dp), public, allocatable :: force_constants(:)

mdyne/Angstrom
integer(kind=int64), public :: fragment_count = 0
real(kind=dp), public, allocatable :: fragment_distances(:)

Per-fragment min distances (Angstrom)
real(kind=dp), public, allocatable :: fragment_energies(:)

Per-fragment total energies
real(kind=dp), public, allocatable :: frequencies(:)

cm^-1
real(kind=dp), public, allocatable :: gradient(:,:)

(3, natoms)
logical, public :: has_dipole = .false.
logical, public :: has_energy = .false.
logical, public :: has_gradient = .false.
logical, public :: has_hessian = .false.
logical, public :: has_ir_intensities = .false.
logical, public :: has_vibrational = .false.
real(kind=dp), public, allocatable :: hessian(:,:)

(3natoms, 3natoms)
real(kind=dp), public, allocatable :: ir_intensities(:)

km/mol
integer, public :: max_level = 0
integer(kind=int64), public :: n_pie_terms = 0
integer, public :: output_mode = OUTPUT_MODE_NONE

OUTPUT_MODE_* constant
integer, public, allocatable :: pie_atom_sets(:,:)

Unique atom sets (max_atoms, n_terms)
integer, public, allocatable :: pie_coefficients(:)

PIE coefficients
real(kind=dp), public, allocatable :: pie_energies(:)

Per-term energies
integer, public, allocatable :: polymers(:,:)

Fragment composition (n_fragments, max_level)
real(kind=dp), public, allocatable :: reduced_masses(:)

amu
real(kind=dp), public, allocatable :: sum_by_level(:)

Energy sum per level
type(thermochemistry_result_t), public :: thermo
real(kind=dp), public :: total_energy = 0.0_dp

Type-Bound Procedures

procedure, public :: destroy => json_output_data_destroy
procedure, public :: reset => json_output_data_reset

Subroutines

private subroutine json_output_data_destroy(this)

Clean up all allocated memory

Arguments

Type IntentOptional Attributes Name
class(json_output_data_t), intent(inout) :: this

private subroutine json_output_data_reset(this)

Reset all flags and scalar values to defaults

Arguments

Type IntentOptional Attributes Name
class(json_output_data_t), intent(inout) :: this