atomic_structure Derived Type

type, public :: atomic_structure


Inherited by

type~~atomic_structure~~InheritedByGraph type~atomic_structure atomic_structure type~basis_set basis_set type~basis_set->type~atomic_structure atoms type~information information type~information->type~atomic_structure atoms type~information->type~basis_set basis type~int2_compute_t int2_compute_t type~int2_compute_t->type~atomic_structure atoms type~int2_compute_t->type~basis_set basis

Components

Type Visibility Attributes Name Initial
real(kind=c_double), public, allocatable :: zn(:)
real(kind=c_double), public, allocatable :: mass(:)
real(kind=c_double), public, allocatable :: grad(:,:)
real(kind=c_double), public, allocatable :: xyz(:,:)

Type-Bound Procedures

procedure, public, non_overridable :: init => atomic_structure_init

  • public function atomic_structure_init(self, natoms) result(ok)

    Arguments

    Type IntentOptional Attributes Name
    class(atomic_structure) :: self
    integer :: natoms

    Return Value integer(kind=c_int)

procedure, public, non_overridable :: clean => atomic_structure_clean

procedure, public, non_overridable :: center => atomic_structure_center

  • public function atomic_structure_center(self, weight) result(r)

    Arguments

    Type IntentOptional Attributes Name
    class(atomic_structure) :: self
    character(len=*), optional :: weight

    Return Value real(kind=c_double), (3)

Source Code

  type, public :: atomic_structure
    real(c_double), allocatable :: zn(:)      !< atomic number or nuclear charge
    real(c_double), allocatable :: mass(:)    !< atomic mass
    real(c_double), allocatable :: grad(:,:)  !< Gradient
    real(c_double), allocatable :: xyz(:,:)   !< Atomic coordinates
!      character(len=2) :: Symbol   !< Atomic symbol
!      character(len=8) :: SHTYPS   !< Shell type of basis set
  contains
    procedure, non_overridable :: init => atomic_structure_init
    procedure, non_overridable :: clean => atomic_structure_clean
    procedure, non_overridable :: center => atomic_structure_center
  end type atomic_structure