displaced_geometry_t Derived Type

type, public :: displaced_geometry_t

Container for a single displaced geometry


Inherits

type~~displaced_geometry_t~~InheritsGraph type~displaced_geometry_t displaced_geometry_t type~physical_fragment_t physical_fragment_t type~displaced_geometry_t->type~physical_fragment_t geometry type~molecular_basis_type molecular_basis_type type~physical_fragment_t->type~molecular_basis_type basis type~atomic_basis_type atomic_basis_type type~molecular_basis_type->type~atomic_basis_type elements type~cgto_type cgto_type type~atomic_basis_type->type~cgto_type shells

Components

Type Visibility Attributes Name Initial
integer, public :: atom_index

Which atom was displaced (1-based)
integer, public :: coordinate

Which coordinate was displaced (1=x, 2=y, 3=z)
integer, public :: direction

+1 for forward, -1 for backward
real(kind=dp), public :: displacement

Displacement magnitude in Bohr
type(physical_fragment_t), public :: geometry

The displaced geometry

Type-Bound Procedures

procedure, public :: destroy => displaced_geometry_destroy

Source Code

   type :: displaced_geometry_t
      !! Container for a single displaced geometry
      integer :: atom_index      !! Which atom was displaced (1-based)
      integer :: coordinate      !! Which coordinate was displaced (1=x, 2=y, 3=z)
      integer :: direction       !! +1 for forward, -1 for backward
      real(dp) :: displacement   !! Displacement magnitude in Bohr
      type(physical_fragment_t) :: geometry  !! The displaced geometry
   contains
      procedure :: destroy => displaced_geometry_destroy
   end type displaced_geometry_t