| 117 |
|
integer :: currentAddition = 0 |
| 118 |
|
|
| 119 |
|
type (EAMtype), pointer :: EAMParams(:) => null() |
| 120 |
+ |
integer, pointer :: atidToEAMType(:) => null() |
| 121 |
|
end type EAMTypeList |
| 122 |
|
|
| 123 |
|
|
| 153 |
|
integer :: eam_ident |
| 154 |
|
integer :: status |
| 155 |
|
|
| 156 |
< |
integer :: nAtypes |
| 156 |
> |
integer :: nAtypes,nEAMTypes,myATID |
| 157 |
|
integer :: maxVals |
| 158 |
|
integer :: alloc_stat |
| 159 |
|
integer :: current |
| 168 |
|
|
| 169 |
|
! check to see if this is the first time into |
| 170 |
|
if (.not.associated(EAMList%EAMParams)) then |
| 171 |
< |
call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
| 172 |
< |
EAMList%n_eam_types = nAtypes |
| 173 |
< |
allocate(EAMList%EAMParams(nAtypes)) |
| 171 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList) |
| 172 |
> |
EAMList%n_eam_types = nEAMtypes |
| 173 |
> |
allocate(EAMList%EAMParams(nEAMTypes)) |
| 174 |
> |
nAtypes = getSize(atypes) |
| 175 |
> |
allocate(EAMList%atidToEAMType(nAtypes)) |
| 176 |
|
end if |
| 177 |
|
|
| 178 |
|
EAMList%currentAddition = EAMList%currentAddition + 1 |
| 179 |
|
current = EAMList%currentAddition |
| 180 |
|
|
| 181 |
+ |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 182 |
+ |
EAMList%atidToEAMType(myATID) = current |
| 183 |
|
|
| 184 |
|
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
| 185 |
|
if (alloc_stat /= 0) then |
| 187 |
|
return |
| 188 |
|
end if |
| 189 |
|
|
| 190 |
< |
! this is a possible bug, we assume a correspondence between the vector atypes and |
| 186 |
< |
! EAMAtypes |
| 187 |
< |
|
| 190 |
> |
|
| 191 |
|
EAMList%EAMParams(current)%eam_atype = eam_ident |
| 192 |
|
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
| 193 |
|
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
