type representing a nucleus
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | id | particle id |
|||
| real(kind=dp), | public | :: | charge | particle charge |
|||
| real(kind=dp), | public | :: | mass | particle mass |
|||
| real(kind=dp), | public, | dimension(:), pointer | :: | coordinate | => | null() | pointer to coordinate of the particle |
| real(kind=dp), | public, | dimension(:), pointer | :: | force | => | null() | pointer to force acting on particle |
| logical, | public | :: | overlapped | flag indicating that the particle is treated by some other code |
|||
| integer, | public | :: | species_id | id of CPMD species |
|||
| integer, | public | :: | atom_id | id of CPMD atom |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(nucleus_type), | intent(inout) | :: | this | |||
| integer, | intent(in) | :: | id | |||
| integer, | intent(in) | :: | species_id | |||
| integer, | intent(in) | :: | atom_id | |||
| real(kind=dp), | intent(in) | :: | charge | |||
| real(kind=dp), | intent(in), | dimension(:), target | :: | coordinate | ||
| real(kind=dp), | intent(in), | dimension(:), target | :: | force | ||
| logical, | intent(in) | :: | overlapped |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(nucleus_type), | intent(inout) | :: | this | |||
| integer, | intent(in) | :: | id | |||
| integer, | intent(in) | :: | species_id | |||
| integer, | intent(in) | :: | atom_id | |||
| real(kind=dp), | intent(in) | :: | charge | |||
| real(kind=dp), | intent(in), | dimension(:), target | :: | coordinate | ||
| real(kind=dp), | intent(in), | dimension(:), target | :: | force | ||
| logical, | intent(in) | :: | overlapped |
type, extends(particle_type) :: nucleus_type
private
!> id of CPMD species
integer, public :: species_id
!> id of CPMD atom
integer, public :: atom_id
contains
private
procedure :: init_nucleus
generic, public :: init => init_nucleus
end type nucleus_type