information Derived Type

type, public :: information


Inherits

type~~information~~InheritsGraph type~information information container_t container_t type~information->container_t dat type~atomic_structure atomic_structure type~information->type~atomic_structure atoms type~basis_set basis_set type~information->type~basis_set basis type~control_parameters control_parameters type~information->type~control_parameters control type~dft_parameters dft_parameters type~information->type~dft_parameters dft type~electron_shell electron_shell type~information->type~electron_shell elshell type~energy_results energy_results type~information->type~energy_results mol_energy type~functional_t functional_t type~information->type~functional_t functional type~molecule molecule type~information->type~molecule mol_prop type~mpi_communicator mpi_communicator type~information->type~mpi_communicator mpiinfo type~tddft_parameters tddft_parameters type~information->type~tddft_parameters tddft type~basis_set->type~atomic_structure atoms type~ecp_parameters ecp_parameters type~basis_set->type~ecp_parameters ecp_params c_ptr c_ptr type~electron_shell->c_ptr num_expo, expo, coef, ecp_am, ecp_rex, ecp_coord, ecp_zn xc_f03_func_info_t xc_f03_func_info_t type~functional_t->xc_f03_func_info_t functionals_info xc_f03_func_t xc_f03_func_t type~functional_t->xc_f03_func_t functionals_list

Components

Type Visibility Attributes Name Initial
type(molecule), public :: mol_prop
type(energy_results), public :: mol_energy
type(dft_parameters), public :: dft
type(control_parameters), public :: control
type(atomic_structure), public :: atoms
type(functional_t), public :: functional
type(tddft_parameters), public :: tddft
type(container_t), public :: dat
type(basis_set), public :: basis
character(len=:), public, allocatable :: log_filename
type(mpi_communicator), public :: mpiinfo
type(electron_shell), public :: elshell

Type-Bound Procedures

generic, public :: set_atoms => set_atoms_arr, set_atoms_atm

  • private function info_set_atoms_arr(this, natoms, x, y, z, q, mass) result(ok)

    Arguments

    Type IntentOptional Attributes Name
    class(information) :: this
    integer(kind=c_int64_t) :: natoms
    real(kind=c_double) :: x(*)
    real(kind=c_double) :: y(*)
    real(kind=c_double) :: z(*)
    real(kind=c_double) :: q(*)
    real(kind=c_double), optional :: mass(*)

    Return Value integer(kind=c_int)

  • private function info_set_atoms_atm(this, atoms) result(ok)

    Arguments

    Type IntentOptional Attributes Name
    class(information) :: this
    type(atomic_structure) :: atoms

    Return Value integer(kind=c_int)

procedure, public, pass :: set_atoms_arr => info_set_atoms_arr

  • private function info_set_atoms_arr(this, natoms, x, y, z, q, mass) result(ok)

    Arguments

    Type IntentOptional Attributes Name
    class(information) :: this
    integer(kind=c_int64_t) :: natoms
    real(kind=c_double) :: x(*)
    real(kind=c_double) :: y(*)
    real(kind=c_double) :: z(*)
    real(kind=c_double) :: q(*)
    real(kind=c_double), optional :: mass(*)

    Return Value integer(kind=c_int)

procedure, public, pass :: set_atoms_atm => info_set_atoms_atm

  • private function info_set_atoms_atm(this, atoms) result(ok)

    Arguments

    Type IntentOptional Attributes Name
    class(information) :: this
    type(atomic_structure) :: atoms

    Return Value integer(kind=c_int)

Source Code

  type, public :: information
    type(molecule) :: mol_prop
    type(energy_results) :: mol_energy
    type(dft_parameters) :: dft
    type(control_parameters) :: control
    type(atomic_structure) :: atoms
    type(functional_t) :: functional
    type(tddft_parameters) :: tddft
    type(container_t) :: dat
    type(basis_set) :: basis
    character(len=:), allocatable :: log_filename
    type(mpi_communicator) :: mpiinfo
    type(electron_shell) :: elshell
  contains
    generic :: set_atoms => set_atoms_arr, set_atoms_atm
    procedure, pass :: set_atoms_arr => info_set_atoms_arr
    procedure, pass :: set_atoms_atm => info_set_atoms_atm
  end type information