geometry_type Derived Type

type, public :: geometry_type

Molecular geometry data structure


Inherited by

type~~geometry_type~~InheritedByGraph type~geometry_type geometry_type type~molecule_t molecule_t type~molecule_t->type~geometry_type geometry type~mqc_config_t mqc_config_t type~mqc_config_t->type~geometry_type geometry type~mqc_config_t->type~molecule_t molecules

Components

Type Visibility Attributes Name Initial
character(len=:), public, allocatable :: comment
real(kind=dp), public, allocatable :: coords(:,:)
character(len=:), public, allocatable :: elements(:)
integer, public :: natoms

Type-Bound Procedures

procedure, public :: destroy => geometry_destroy

  • private subroutine geometry_destroy(this)

    Clean up allocated memory in geometry_type

    Arguments

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

Source Code

   type :: geometry_type
      !! Molecular geometry data structure
      integer :: natoms
      character(len=:), allocatable :: elements(:)
      real(dp), allocatable :: coords(:, :)  ! coords(3, natoms)
      character(len=:), allocatable :: comment
   contains
      procedure :: destroy => geometry_destroy
   end type geometry_type