79 lines
2.5 KiB
Fortran
79 lines
2.5 KiB
Fortran
! -*- mode: F90; mode: font-lock -*-
|
|
! ------------------------------------------------------------------------------
|
|
! $Id$
|
|
! ------------------------------------------------------------------------------
|
|
! Module species_module
|
|
! ------------------------------------------------------------------------------
|
|
! Code area 9: General
|
|
! ------------------------------------------------------------------------------
|
|
|
|
!!****h* Conquest/species_module
|
|
!! NAME
|
|
!! species_module
|
|
!! PURPOSE
|
|
!! Holds variables relating to different species
|
|
!! USES
|
|
!! common, datatypes
|
|
!! AUTHOR
|
|
!! E.H.Hernandez/C.M.Goringe/I.J.Bush
|
|
!! CREATION DATE
|
|
!! 1997 or 1998 sometime
|
|
!! MODIFICATION HISTORY
|
|
!! 31/05/2001 dave
|
|
!! Added ROBODoc header and RCS Id tag to top line
|
|
!! 18/03/2002 dave
|
|
!! Added RCS log and static tag for object file id
|
|
!! 10:05, 04/02/2003 drb
|
|
!! Changed length of ps_file to 50
|
|
!! 08:20, 2003/06/11 dave
|
|
!! Added nlpf_species
|
|
!! 12:00, 12/11/2004 dave
|
|
!! Removed common use and replaced with global for mx_icell
|
|
!! 2006/03/07 23:52 dave
|
|
!! Added nsf_species
|
|
!! 2006/07/14 19:09 dave
|
|
!! Made all arrays (apart from species) allocatable
|
|
!! 2011/09/16 10:58 dave
|
|
!! Changed species_label to length 30
|
|
!! 2014/10/12 10:58 lat
|
|
!! Added species_file
|
|
!! 2016/11/09 21:00 nakata
|
|
!! Added natomf_species
|
|
!! 2017/04/05 18:00 nakata
|
|
!! Added charge_up and charge_dn
|
|
!! 2017/11/27 15:50 dave
|
|
!! Added NA projector count per species
|
|
!! SOURCE
|
|
!!
|
|
module species_module
|
|
|
|
use datatypes
|
|
|
|
implicit none
|
|
|
|
save
|
|
|
|
integer :: n_species
|
|
logical :: species_from_files
|
|
!
|
|
integer, target, allocatable, dimension(:) :: species
|
|
real(double), allocatable, dimension(:) :: charge, charge_up, charge_dn, mass
|
|
character(len=50), allocatable, dimension(:) :: ps_file
|
|
character(len=40), allocatable, dimension(:) :: ch_file
|
|
character(len=40), allocatable, dimension(:) :: phi_file
|
|
!
|
|
character(len=30), allocatable, dimension(:) :: species_label
|
|
character(len=80), allocatable, dimension(:) :: species_file
|
|
!
|
|
logical, allocatable, dimension(:) :: non_local_species
|
|
integer, allocatable, dimension(:) :: nlpf_species
|
|
integer, allocatable, dimension(:) :: nsf_species
|
|
integer, allocatable, dimension(:) :: npao_species
|
|
integer, allocatable, dimension(:) :: natomf_species
|
|
integer, allocatable, dimension(:) :: type_species
|
|
integer, allocatable, dimension(:) :: napf_species ! NA projector functions
|
|
|
|
!!***
|
|
|
|
end module species_module
|