46 lines
1.2 KiB
Fortran
46 lines
1.2 KiB
Fortran
!!****h* Conquest/pseudopotential_common
|
|
!! NAME
|
|
!! pseudopotential_common
|
|
!! PURPOSE
|
|
!! Contains data which are common to old pseudo and tm pseudo
|
|
!! This module should be used in pseudo_tm_module and
|
|
!! pseudopotential_data.
|
|
!! USES
|
|
!! datatypes, maxima_module
|
|
!! AUTHOR
|
|
!! Tsuyoshi MIYAZAKI
|
|
!! CREATION DATE
|
|
!! 15/11/2002
|
|
!! MODIFICATION HISTORY
|
|
!! 2017/11/27 15:49 dave with TM & NW
|
|
!! Adding neutral atom projector variables
|
|
!! SOURCE
|
|
!!
|
|
module pseudopotential_common
|
|
use datatypes, ONLY: double
|
|
|
|
implicit none
|
|
save
|
|
|
|
public :: pseudo_type, non_local, &
|
|
pseudopotential, core_radius, &
|
|
OLDPS, SIESTA, STATE, ABINIT, core_correction
|
|
|
|
logical :: non_local
|
|
logical :: flag_angular_new
|
|
|
|
! Neutral atom projectors
|
|
logical :: flag_neutral_atom_projector
|
|
integer :: maxL_neutral_atom_projector
|
|
integer, allocatable :: numN_neutral_atom_projector(:)
|
|
|
|
integer :: pseudo_type
|
|
integer, parameter:: OLDPS=0, SIESTA=1, STATE=2, ABINIT=3
|
|
|
|
real(double), allocatable, dimension(:) :: pseudopotential
|
|
real(double), allocatable, dimension(:) :: core_radius
|
|
real(double) :: core_correction
|
|
|
|
end module pseudopotential_common
|
|
!!***
|