| 132 |
|
public :: calc_eam_prepair_rho |
| 133 |
|
public :: calc_eam_preforce_Frho |
| 134 |
|
public :: clean_EAM |
| 135 |
+ |
public :: destroyEAMTypes |
| 136 |
|
|
| 137 |
|
contains |
| 138 |
|
|
| 199 |
|
end subroutine newEAMtype |
| 200 |
|
|
| 201 |
|
|
| 202 |
+ |
! kills all eam types entered and sets simulation to uninitalized |
| 203 |
+ |
subroutine destroyEAMtypes() |
| 204 |
+ |
integer :: i |
| 205 |
+ |
type(EAMType), pointer :: tempEAMType=>null() |
| 206 |
+ |
|
| 207 |
+ |
do i = 1, EAMList%n_eam_types |
| 208 |
+ |
tempEAMType => eamList%EAMParams(i) |
| 209 |
+ |
call deallocate_EAMType(tempEAMType) |
| 210 |
+ |
end do |
| 211 |
+ |
if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams) |
| 212 |
+ |
eamList%EAMParams => null() |
| 213 |
+ |
|
| 214 |
+ |
eamList%n_eam_types = 0 |
| 215 |
+ |
eamList%currentAddition = 0 |
| 216 |
+ |
|
| 217 |
+ |
end subroutine destroyEAMtypes |
| 218 |
|
|
| 219 |
|
subroutine init_EAM_FF(status) |
| 220 |
|
integer :: status |
| 519 |
|
type (EAMtype), pointer :: thisEAMType |
| 520 |
|
|
| 521 |
|
! free Arrays in reverse order of allocation... |
| 522 |
< |
deallocate(thisEAMType%eam_phi_r_pp) |
| 523 |
< |
deallocate(thisEAMType%eam_rho_r_pp) |
| 524 |
< |
deallocate(thisEAMType%eam_Z_r_pp) |
| 525 |
< |
deallocate(thisEAMType%eam_F_rho_pp) |
| 526 |
< |
deallocate(thisEAMType%eam_phi_r) |
| 527 |
< |
deallocate(thisEAMType%eam_rho_r) |
| 528 |
< |
deallocate(thisEAMType%eam_Z_r) |
| 529 |
< |
deallocate(thisEAMType%eam_F_rho) |
| 530 |
< |
deallocate(thisEAMType%eam_rhovals) |
| 531 |
< |
deallocate(thisEAMType%eam_rvals) |
| 522 |
> |
if(associated(thisEAMType%eam_phi_r_pp)) deallocate(thisEAMType%eam_phi_r_pp) |
| 523 |
> |
if(associated(thisEAMType%eam_rho_r_pp)) deallocate(thisEAMType%eam_rho_r_pp) |
| 524 |
> |
if(associated(thisEAMType%eam_Z_r_pp)) deallocate(thisEAMType%eam_Z_r_pp) |
| 525 |
> |
if(associated(thisEAMType%eam_F_rho_pp)) deallocate(thisEAMType%eam_F_rho_pp) |
| 526 |
> |
if(associated(thisEAMType%eam_phi_r)) deallocate(thisEAMType%eam_phi_r) |
| 527 |
> |
if(associated(thisEAMType%eam_rho_r)) deallocate(thisEAMType%eam_rho_r) |
| 528 |
> |
if(associated(thisEAMType%eam_Z_r)) deallocate(thisEAMType%eam_Z_r) |
| 529 |
> |
if(associated(thisEAMType%eam_F_rho)) deallocate(thisEAMType%eam_F_rho) |
| 530 |
> |
if(associated(thisEAMType%eam_rhovals)) deallocate(thisEAMType%eam_rhovals) |
| 531 |
> |
if(associated(thisEAMType%eam_rvals)) deallocate(thisEAMType%eam_rvals) |
| 532 |
|
|
| 533 |
|
end subroutine deallocate_EAMType |
| 534 |
|
|
