| 114 |
|
integer :: alloc_stat |
| 115 |
|
integer :: current |
| 116 |
|
integer,pointer :: Matchlist(:) => null() |
| 117 |
< |
type (EAMtype), pointer :: makeEamtype => null() |
| 117 |
> |
|
| 118 |
|
status = 0 |
| 119 |
|
|
| 120 |
+ |
write(*,*) "Adding new eamtype: ",eam_ident |
| 121 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
| 122 |
|
!! Also assume that every member of atypes is a EAM model. |
| 123 |
|
|
| 133 |
|
current = EAMList%currentAddition |
| 134 |
|
|
| 135 |
|
|
| 136 |
< |
call allocate_EAMType(eam_nrho,eam_nr,makeEamtype,stat=alloc_stat) |
| 136 |
> |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
| 137 |
|
if (alloc_stat /= 0) then |
| 138 |
|
status = -1 |
| 139 |
|
return |
| 140 |
|
end if |
| 140 |
– |
makeEamtype => EAMList%EAMParams(current) |
| 141 |
|
|
| 142 |
|
! this is a possible bug, we assume a correspondence between the vector atypes and |
| 143 |
|
! EAMAtypes |
| 147 |
|
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
| 148 |
|
EAMList%EAMParams(current)%eam_drho = eam_drho |
| 149 |
|
EAMList%EAMParams(current)%eam_nr = eam_nr |
| 150 |
+ |
EAMList%EAMParams(current)%eam_dr = eam_dr |
| 151 |
|
EAMList%EAMParams(current)%eam_rcut = rcut |
| 152 |
|
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
| 153 |
|
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
| 164 |
|
integer :: alloc_stat |
| 165 |
|
integer :: number_r, number_rho |
| 166 |
|
|
| 167 |
+ |
if (EAMList%currentAddition == 0) then |
| 168 |
+ |
call handleError("init_EAM_FF","No members in EAMList") |
| 169 |
+ |
status = -1 |
| 170 |
+ |
return |
| 171 |
+ |
end if |
| 172 |
|
|
| 173 |
|
|
| 174 |
+ |
|
| 175 |
|
do i = 1, EAMList%currentAddition |
| 169 |
– |
|
| 170 |
– |
EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = & |
| 171 |
– |
real(EAMList%EAMParams(i)%eam_nr,kind=dp)* & |
| 172 |
– |
EAMList%EAMParams(i)%eam_dr |
| 176 |
|
|
| 177 |
< |
EAMList%EAMParams(i)%eam_rhovals(1:EAMList%EAMParams(i)%eam_nrho) = & |
| 175 |
< |
real(EAMList%EAMParams(i)%eam_nrho,kind=dp)* & |
| 176 |
< |
EAMList%EAMParams(i)%eam_drho |
| 177 |
> |
! Build array of r values |
| 178 |
|
|
| 179 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nr |
| 180 |
+ |
EAMList%EAMParams(i)%eam_rvals(j) = & |
| 181 |
+ |
real(j-1,kind=dp)* & |
| 182 |
+ |
EAMList%EAMParams(i)%eam_dr |
| 183 |
+ |
end do |
| 184 |
+ |
! Build array of rho values |
| 185 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
| 186 |
+ |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
| 187 |
+ |
real(j-1,kind=dp)* & |
| 188 |
+ |
EAMList%EAMParams(i)%eam_drho |
| 189 |
+ |
end do |
| 190 |
|
! convert from eV to kcal / mol: |
| 191 |
|
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
| 192 |
|
|
| 193 |
|
! precompute the pair potential and get it into kcal / mol: |
| 194 |
< |
EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP |
| 194 |
> |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
| 195 |
|
do j = 2, EAMList%EAMParams(i)%eam_nr |
| 196 |
|
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
| 197 |
|
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
| 198 |
|
enddo |
| 199 |
|
end do |
| 200 |
+ |
|
| 201 |
|
|
| 202 |
|
do i = 1, EAMList%currentAddition |
| 203 |
|
number_r = EAMList%EAMParams(i)%eam_nr |
| 220 |
|
EAMList%EAMParams(i)%eam_phi_r_pp, & |
| 221 |
|
0.0E0_DP, 0.0E0_DP, 'N') |
| 222 |
|
enddo |
| 223 |
< |
|
| 223 |
> |
|
| 224 |
> |
|
| 225 |
|
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
| 226 |
|
!! find the smallest rcut for any eam atype |
| 227 |
|
do i = 2, EAMList%currentAddition |
| 385 |
|
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
| 386 |
|
integer, intent(in) :: eam_n_rho |
| 387 |
|
integer, intent(in) :: eam_n_r |
| 388 |
< |
type (EAMType), pointer :: thisEAMType |
| 388 |
> |
type (EAMType) :: thisEAMType |
| 389 |
|
integer, optional :: stat |
| 390 |
|
integer :: alloc_stat |
| 391 |
|
|
