141 |
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|
142 |
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subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
143 |
|
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
144 |
< |
eam_ident,status) |
144 |
> |
c_ident,status) |
145 |
|
real (kind = dp ) :: lattice_constant |
146 |
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integer :: eam_nrho |
147 |
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real (kind = dp ) :: eam_drho |
151 |
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real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
152 |
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real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
153 |
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real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
154 |
< |
integer :: eam_ident |
154 |
> |
integer :: c_ident |
155 |
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integer :: status |
156 |
|
|
157 |
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integer :: nAtypes,nEAMTypes,myATID |
179 |
|
EAMList%currentAddition = EAMList%currentAddition + 1 |
180 |
|
current = EAMList%currentAddition |
181 |
|
|
182 |
< |
myATID = getFirstMatchingElement(atypes, "c_ident", eam_ident) |
182 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
183 |
|
EAMList%atidToEAMType(myATID) = current |
184 |
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|
185 |
|
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
189 |
|
end if |
190 |
|
|
191 |
|
|
192 |
< |
EAMList%EAMParams(current)%eam_atype = eam_ident |
192 |
> |
EAMList%EAMParams(current)%eam_atype = c_ident |
193 |
|
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
194 |
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EAMList%EAMParams(current)%eam_nrho = eam_nrho |
195 |
|
EAMList%EAMParams(current)%eam_drho = eam_drho |
222 |
|
|
223 |
|
function getEAMCut(atomID) result(cutValue) |
224 |
|
integer, intent(in) :: atomID |
225 |
+ |
integer :: eamID |
226 |
|
real(kind=dp) :: cutValue |
227 |
|
|
228 |
< |
cutValue = eamList%EAMParams(atomID)%eam_rcut |
228 |
> |
eamID = EAMList%atidToEAMType(atomID) |
229 |
> |
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
230 |
|
|
231 |
|
end function getEAMCut |
232 |
|
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