| 76 |
|
|
| 77 |
|
type, private :: SCtype |
| 78 |
|
integer :: atid |
| 79 |
< |
real(kind=dp) :: c |
| 79 |
> |
real(kind=dp) :: c |
| 80 |
|
real(kind=dp) :: m |
| 81 |
|
real(kind=dp) :: n |
| 82 |
|
real(kind=dp) :: alpha |
| 113 |
|
integer, pointer :: atidToSCtype(:) => null() |
| 114 |
|
end type SCTypeList |
| 115 |
|
|
| 116 |
– |
|
| 116 |
|
type (SCTypeList), save :: SCList |
| 117 |
|
|
| 118 |
< |
!! standard eam stuff |
| 118 |
> |
|
| 119 |
> |
|
| 120 |
> |
|
| 121 |
> |
type :: MixParameters |
| 122 |
> |
real(kind=DP) :: alpha |
| 123 |
> |
real(kind=DP) :: epsilon |
| 124 |
> |
real(kind=dp) :: sigma6 |
| 125 |
> |
real(kind=dp) :: rCut |
| 126 |
> |
real(kind=dp) :: delta |
| 127 |
> |
logical :: rCutWasSet = .false. |
| 128 |
> |
logical :: shiftedPot |
| 129 |
> |
logical :: isSoftCore = .false. |
| 130 |
> |
end type MixParameters |
| 131 |
|
|
| 132 |
+ |
type(MixParameters), dimension(:,:), allocatable :: MixingMap |
| 133 |
|
|
| 134 |
+ |
|
| 135 |
+ |
|
| 136 |
|
public :: init_SC_FF |
| 137 |
|
public :: setCutoffSC |
| 138 |
|
public :: do_SC_pair |
| 145 |
|
contains |
| 146 |
|
|
| 147 |
|
|
| 148 |
< |
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
| 135 |
< |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
| 136 |
< |
c_ident,status) |
| 148 |
> |
subroutine newSCtype(c,m,n,alpha,epsilon,c_ident,status) |
| 149 |
|
real (kind = dp ) :: lattice_constant |
| 150 |
|
integer :: eam_nrho |
| 151 |
|
real (kind = dp ) :: eam_drho |
