| 40 |
|
!! |
| 41 |
|
|
| 42 |
|
module eam |
| 43 |
+ |
use definitions |
| 44 |
|
use simulation |
| 45 |
|
use force_globals |
| 46 |
|
use status |
| 47 |
|
use atype_module |
| 48 |
< |
use Vector_class |
| 48 |
> |
use vector_class |
| 49 |
> |
use interpolation |
| 50 |
|
#ifdef IS_MPI |
| 51 |
|
use mpiSimulation |
| 52 |
|
#endif |
| 53 |
|
implicit none |
| 54 |
|
PRIVATE |
| 55 |
+ |
#define __FORTRAN90 |
| 56 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 57 |
|
|
| 54 |
– |
INTEGER, PARAMETER :: DP = selected_real_kind(15) |
| 55 |
– |
|
| 58 |
|
logical, save :: EAM_FF_initialized = .false. |
| 59 |
|
integer, save :: EAM_Mixing_Policy |
| 60 |
|
real(kind = dp), save :: EAM_rcut |
| 67 |
|
character(len=*), parameter :: RoutineName = "EAM MODULE" |
| 68 |
|
!! Logical that determines if eam arrays should be zeroed |
| 69 |
|
logical :: cleanme = .true. |
| 68 |
– |
logical :: nmflag = .false. |
| 70 |
|
|
| 70 |
– |
|
| 71 |
|
type, private :: EAMtype |
| 72 |
|
integer :: eam_atype |
| 73 |
– |
real( kind = DP ) :: eam_dr |
| 74 |
– |
integer :: eam_nr |
| 75 |
– |
integer :: eam_nrho |
| 73 |
|
real( kind = DP ) :: eam_lattice |
| 77 |
– |
real( kind = DP ) :: eam_drho |
| 74 |
|
real( kind = DP ) :: eam_rcut |
| 75 |
|
integer :: eam_atype_map |
| 76 |
< |
|
| 77 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_rvals => null() |
| 78 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_rhovals => null() |
| 79 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_F_rho => null() |
| 84 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_Z_r => null() |
| 85 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_rho_r => null() |
| 86 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_phi_r => null() |
| 87 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp => null() |
| 88 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp => null() |
| 89 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp => null() |
| 90 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_phi_r_pp => null() |
| 76 |
> |
type(cubicSpline) :: rho |
| 77 |
> |
type(cubicSpline) :: Z |
| 78 |
> |
type(cubicSpline) :: F |
| 79 |
> |
type(cubicSpline) :: phi |
| 80 |
|
end type EAMtype |
| 81 |
|
|
| 93 |
– |
|
| 82 |
|
!! Arrays for derivatives used in force calculation |
| 83 |
|
real( kind = dp), dimension(:), allocatable :: frho |
| 84 |
|
real( kind = dp), dimension(:), allocatable :: rho |
| 97 |
– |
|
| 85 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
| 99 |
– |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
| 86 |
|
|
| 101 |
– |
|
| 87 |
|
!! Arrays for MPI storage |
| 88 |
|
#ifdef IS_MPI |
| 89 |
|
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
| 93 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_row |
| 94 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_col |
| 95 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
| 111 |
– |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col |
| 112 |
– |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
| 96 |
|
#endif |
| 97 |
|
|
| 98 |
|
type, private :: EAMTypeList |
| 100 |
|
integer :: currentAddition = 0 |
| 101 |
|
|
| 102 |
|
type (EAMtype), pointer :: EAMParams(:) => null() |
| 103 |
+ |
integer, pointer :: atidToEAMType(:) => null() |
| 104 |
|
end type EAMTypeList |
| 105 |
|
|
| 122 |
– |
|
| 106 |
|
type (eamTypeList), save :: EAMList |
| 107 |
|
|
| 108 |
|
!! standard eam stuff |
| 116 |
|
public :: calc_eam_preforce_Frho |
| 117 |
|
public :: clean_EAM |
| 118 |
|
public :: destroyEAMTypes |
| 119 |
+ |
public :: getEAMCut |
| 120 |
+ |
public :: lookupEAMSpline |
| 121 |
+ |
public :: lookupEAMSpline1d |
| 122 |
|
|
| 123 |
|
contains |
| 124 |
|
|
| 139 |
– |
|
| 125 |
|
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
| 126 |
< |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
| 142 |
< |
eam_ident,status) |
| 126 |
> |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, c_ident, status) |
| 127 |
|
real (kind = dp ) :: lattice_constant |
| 128 |
|
integer :: eam_nrho |
| 129 |
|
real (kind = dp ) :: eam_drho |
| 130 |
|
integer :: eam_nr |
| 131 |
|
real (kind = dp ) :: eam_dr |
| 132 |
|
real (kind = dp ) :: rcut |
| 133 |
< |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
| 134 |
< |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
| 135 |
< |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
| 136 |
< |
integer :: eam_ident |
| 133 |
> |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r, rvals |
| 134 |
> |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r, eam_phi_r |
| 135 |
> |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho, rhovals |
| 136 |
> |
integer :: c_ident |
| 137 |
|
integer :: status |
| 138 |
|
|
| 139 |
< |
integer :: nAtypes |
| 139 |
> |
integer :: nAtypes,nEAMTypes,myATID |
| 140 |
|
integer :: maxVals |
| 141 |
|
integer :: alloc_stat |
| 142 |
< |
integer :: current |
| 142 |
> |
integer :: current, j |
| 143 |
|
integer,pointer :: Matchlist(:) => null() |
| 144 |
|
|
| 145 |
|
status = 0 |
| 146 |
|
|
| 163 |
– |
|
| 147 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
| 148 |
|
!! Also assume that every member of atypes is a EAM model. |
| 149 |
|
|
| 167 |
– |
|
| 150 |
|
! check to see if this is the first time into |
| 151 |
|
if (.not.associated(EAMList%EAMParams)) then |
| 152 |
< |
call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
| 153 |
< |
EAMList%n_eam_types = nAtypes |
| 154 |
< |
allocate(EAMList%EAMParams(nAtypes)) |
| 152 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList) |
| 153 |
> |
EAMList%n_eam_types = nEAMtypes |
| 154 |
> |
allocate(EAMList%EAMParams(nEAMTypes)) |
| 155 |
> |
nAtypes = getSize(atypes) |
| 156 |
> |
allocate(EAMList%atidToEAMType(nAtypes)) |
| 157 |
|
end if |
| 158 |
|
|
| 159 |
|
EAMList%currentAddition = EAMList%currentAddition + 1 |
| 160 |
|
current = EAMList%currentAddition |
| 161 |
|
|
| 162 |
+ |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 163 |
+ |
EAMList%atidToEAMType(myATID) = current |
| 164 |
|
|
| 165 |
< |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
| 180 |
< |
if (alloc_stat /= 0) then |
| 181 |
< |
status = -1 |
| 182 |
< |
return |
| 183 |
< |
end if |
| 184 |
< |
|
| 185 |
< |
! this is a possible bug, we assume a correspondence between the vector atypes and |
| 186 |
< |
! EAMAtypes |
| 187 |
< |
|
| 188 |
< |
EAMList%EAMParams(current)%eam_atype = eam_ident |
| 165 |
> |
EAMList%EAMParams(current)%eam_atype = c_ident |
| 166 |
|
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
| 190 |
– |
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
| 191 |
– |
EAMList%EAMParams(current)%eam_drho = eam_drho |
| 192 |
– |
EAMList%EAMParams(current)%eam_nr = eam_nr |
| 193 |
– |
EAMList%EAMParams(current)%eam_dr = eam_dr |
| 167 |
|
EAMList%EAMParams(current)%eam_rcut = rcut |
| 195 |
– |
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
| 196 |
– |
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
| 197 |
– |
EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
| 168 |
|
|
| 169 |
+ |
! Build array of r values |
| 170 |
+ |
do j = 1, eam_nr |
| 171 |
+ |
rvals(j) = real(j-1,kind=dp) * eam_dr |
| 172 |
+ |
end do |
| 173 |
+ |
|
| 174 |
+ |
! Build array of rho values |
| 175 |
+ |
do j = 1, eam_nrho |
| 176 |
+ |
rhovals(j) = real(j-1,kind=dp) * eam_drho |
| 177 |
+ |
end do |
| 178 |
+ |
|
| 179 |
+ |
! convert from eV to kcal / mol: |
| 180 |
+ |
do j = 1, eam_nrho |
| 181 |
+ |
eam_F_rho(j) = eam_F_rho(j) * 23.06054E0_DP |
| 182 |
+ |
end do |
| 183 |
+ |
|
| 184 |
+ |
! precompute the pair potential and get it into kcal / mol: |
| 185 |
+ |
eam_phi_r(1) = 0.0E0_DP |
| 186 |
+ |
do j = 2, eam_nr |
| 187 |
+ |
eam_phi_r(j) = 331.999296E0_DP * (eam_Z_r(j)**2) / rvals(j) |
| 188 |
+ |
enddo |
| 189 |
+ |
|
| 190 |
+ |
call newSpline(EAMList%EAMParams(current)%rho, rvals, eam_rho_r, .true.) |
| 191 |
+ |
call newSpline(EAMList%EAMParams(current)%Z, rvals, eam_Z_r, .true.) |
| 192 |
+ |
call newSpline(EAMList%EAMParams(current)%F, rhovals, eam_F_rho, .true.) |
| 193 |
+ |
call newSpline(EAMList%EAMParams(current)%phi, rvals, eam_phi_r, .true.) |
| 194 |
|
end subroutine newEAMtype |
| 195 |
|
|
| 196 |
|
|
| 208 |
|
|
| 209 |
|
eamList%n_eam_types = 0 |
| 210 |
|
eamList%currentAddition = 0 |
| 216 |
– |
|
| 211 |
|
end subroutine destroyEAMtypes |
| 212 |
|
|
| 213 |
+ |
function getEAMCut(atomID) result(cutValue) |
| 214 |
+ |
integer, intent(in) :: atomID |
| 215 |
+ |
integer :: eamID |
| 216 |
+ |
real(kind=dp) :: cutValue |
| 217 |
+ |
|
| 218 |
+ |
eamID = EAMList%atidToEAMType(atomID) |
| 219 |
+ |
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
| 220 |
+ |
end function getEAMCut |
| 221 |
+ |
|
| 222 |
|
subroutine init_EAM_FF(status) |
| 223 |
|
integer :: status |
| 224 |
|
integer :: i,j |
| 225 |
|
real(kind=dp) :: current_rcut_max |
| 226 |
+ |
#ifdef IS_MPI |
| 227 |
+ |
integer :: nAtomsInRow |
| 228 |
+ |
integer :: nAtomsInCol |
| 229 |
+ |
#endif |
| 230 |
|
integer :: alloc_stat |
| 231 |
|
integer :: number_r, number_rho |
| 232 |
|
|
| 226 |
– |
|
| 233 |
|
status = 0 |
| 234 |
|
if (EAMList%currentAddition == 0) then |
| 235 |
|
call handleError("init_EAM_FF","No members in EAMList") |
| 236 |
|
status = -1 |
| 237 |
|
return |
| 238 |
|
end if |
| 239 |
< |
|
| 234 |
< |
|
| 235 |
< |
do i = 1, EAMList%currentAddition |
| 236 |
< |
|
| 237 |
< |
! Build array of r values |
| 238 |
< |
|
| 239 |
< |
do j = 1,EAMList%EAMParams(i)%eam_nr |
| 240 |
< |
EAMList%EAMParams(i)%eam_rvals(j) = & |
| 241 |
< |
real(j-1,kind=dp)* & |
| 242 |
< |
EAMList%EAMParams(i)%eam_dr |
| 243 |
< |
end do |
| 244 |
< |
! Build array of rho values |
| 245 |
< |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
| 246 |
< |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
| 247 |
< |
real(j-1,kind=dp)* & |
| 248 |
< |
EAMList%EAMParams(i)%eam_drho |
| 249 |
< |
end do |
| 250 |
< |
! convert from eV to kcal / mol: |
| 251 |
< |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
| 252 |
< |
|
| 253 |
< |
! precompute the pair potential and get it into kcal / mol: |
| 254 |
< |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
| 255 |
< |
do j = 2, EAMList%EAMParams(i)%eam_nr |
| 256 |
< |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
| 257 |
< |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
| 258 |
< |
enddo |
| 259 |
< |
end do |
| 260 |
< |
|
| 261 |
< |
|
| 262 |
< |
do i = 1, EAMList%currentAddition |
| 263 |
< |
number_r = EAMList%EAMParams(i)%eam_nr |
| 264 |
< |
number_rho = EAMList%EAMParams(i)%eam_nrho |
| 265 |
< |
|
| 266 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
| 267 |
< |
EAMList%EAMParams(i)%eam_rho_r, & |
| 268 |
< |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
| 269 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
| 270 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
| 271 |
< |
EAMList%EAMParams(i)%eam_Z_r, & |
| 272 |
< |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
| 273 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
| 274 |
< |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
| 275 |
< |
EAMList%EAMParams(i)%eam_F_rho, & |
| 276 |
< |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
| 277 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
| 278 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
| 279 |
< |
EAMList%EAMParams(i)%eam_phi_r, & |
| 280 |
< |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
| 281 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
| 282 |
< |
enddo |
| 283 |
< |
|
| 284 |
< |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
| 285 |
< |
!! find the smallest rcut for any eam atype |
| 286 |
< |
! do i = 2, EAMList%currentAddition |
| 287 |
< |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
| 288 |
< |
! end do |
| 289 |
< |
|
| 290 |
< |
! EAM_rcut = current_rcut_max |
| 291 |
< |
! EAM_rcut_orig = current_rcut_max |
| 292 |
< |
! do i = 1, EAMList%currentAddition |
| 293 |
< |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
| 294 |
< |
! end do |
| 239 |
> |
|
| 240 |
|
!! Allocate arrays for force calculation |
| 241 |
< |
|
| 297 |
< |
call allocateEAM(alloc_stat) |
| 298 |
< |
if (alloc_stat /= 0 ) then |
| 299 |
< |
write(*,*) "allocateEAM failed" |
| 300 |
< |
status = -1 |
| 301 |
< |
return |
| 302 |
< |
endif |
| 303 |
< |
|
| 304 |
< |
end subroutine init_EAM_FF |
| 305 |
< |
|
| 306 |
< |
!! routine checks to see if array is allocated, deallocates array if allocated |
| 307 |
< |
!! and then creates the array to the required size |
| 308 |
< |
subroutine allocateEAM(status) |
| 309 |
< |
integer, intent(out) :: status |
| 310 |
< |
|
| 241 |
> |
|
| 242 |
|
#ifdef IS_MPI |
| 312 |
– |
integer :: nAtomsInRow |
| 313 |
– |
integer :: nAtomsInCol |
| 314 |
– |
#endif |
| 315 |
– |
integer :: alloc_stat |
| 316 |
– |
|
| 317 |
– |
|
| 318 |
– |
status = 0 |
| 319 |
– |
#ifdef IS_MPI |
| 243 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 244 |
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 245 |
|
#endif |
| 250 |
|
status = -1 |
| 251 |
|
return |
| 252 |
|
end if |
| 253 |
+ |
|
| 254 |
|
if (allocated(rho)) deallocate(rho) |
| 255 |
|
allocate(rho(nlocal),stat=alloc_stat) |
| 256 |
|
if (alloc_stat /= 0) then |
| 265 |
|
return |
| 266 |
|
end if |
| 267 |
|
|
| 344 |
– |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
| 345 |
– |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
| 346 |
– |
if (alloc_stat /= 0) then |
| 347 |
– |
status = -1 |
| 348 |
– |
return |
| 349 |
– |
end if |
| 350 |
– |
|
| 268 |
|
#ifdef IS_MPI |
| 269 |
|
|
| 270 |
|
if (allocated(rho_tmp)) deallocate(rho_tmp) |
| 274 |
|
return |
| 275 |
|
end if |
| 276 |
|
|
| 360 |
– |
|
| 277 |
|
if (allocated(frho_row)) deallocate(frho_row) |
| 278 |
|
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
| 279 |
|
if (alloc_stat /= 0) then |
| 292 |
|
status = -1 |
| 293 |
|
return |
| 294 |
|
end if |
| 379 |
– |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
| 380 |
– |
allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat) |
| 381 |
– |
if (alloc_stat /= 0) then |
| 382 |
– |
status = -1 |
| 383 |
– |
return |
| 384 |
– |
end if |
| 295 |
|
|
| 386 |
– |
|
| 296 |
|
! Now do column arrays |
| 297 |
|
|
| 298 |
|
if (allocated(frho_col)) deallocate(frho_col) |
| 313 |
|
status = -1 |
| 314 |
|
return |
| 315 |
|
end if |
| 407 |
– |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
| 408 |
– |
allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat) |
| 409 |
– |
if (alloc_stat /= 0) then |
| 410 |
– |
status = -1 |
| 411 |
– |
return |
| 412 |
– |
end if |
| 316 |
|
|
| 317 |
|
#endif |
| 318 |
|
|
| 319 |
< |
end subroutine allocateEAM |
| 319 |
> |
end subroutine init_EAM_FF |
| 320 |
|
|
| 321 |
< |
!! C sets rcut to be the largest cutoff of any atype |
| 419 |
< |
!! present in this simulation. Doesn't include all atypes |
| 420 |
< |
!! sim knows about, just those in the simulation. |
| 421 |
< |
subroutine setCutoffEAM(rcut, status) |
| 321 |
> |
subroutine setCutoffEAM(rcut) |
| 322 |
|
real(kind=dp) :: rcut |
| 423 |
– |
integer :: status |
| 424 |
– |
status = 0 |
| 425 |
– |
|
| 323 |
|
EAM_rcut = rcut |
| 427 |
– |
|
| 324 |
|
end subroutine setCutoffEAM |
| 325 |
|
|
| 430 |
– |
|
| 431 |
– |
|
| 326 |
|
subroutine clean_EAM() |
| 327 |
|
|
| 328 |
|
! clean non-IS_MPI first |
| 341 |
|
#endif |
| 342 |
|
end subroutine clean_EAM |
| 343 |
|
|
| 450 |
– |
|
| 451 |
– |
|
| 452 |
– |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
| 453 |
– |
integer, intent(in) :: eam_n_rho |
| 454 |
– |
integer, intent(in) :: eam_n_r |
| 455 |
– |
type (EAMType) :: thisEAMType |
| 456 |
– |
integer, optional :: stat |
| 457 |
– |
integer :: alloc_stat |
| 458 |
– |
|
| 459 |
– |
|
| 460 |
– |
|
| 461 |
– |
if (present(stat)) stat = 0 |
| 462 |
– |
|
| 463 |
– |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
| 464 |
– |
if (alloc_stat /= 0 ) then |
| 465 |
– |
if (present(stat)) stat = -1 |
| 466 |
– |
return |
| 467 |
– |
end if |
| 468 |
– |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
| 469 |
– |
if (alloc_stat /= 0 ) then |
| 470 |
– |
if (present(stat)) stat = -1 |
| 471 |
– |
return |
| 472 |
– |
end if |
| 473 |
– |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
| 474 |
– |
if (alloc_stat /= 0 ) then |
| 475 |
– |
if (present(stat)) stat = -1 |
| 476 |
– |
return |
| 477 |
– |
end if |
| 478 |
– |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
| 479 |
– |
if (alloc_stat /= 0 ) then |
| 480 |
– |
if (present(stat)) stat = -1 |
| 481 |
– |
return |
| 482 |
– |
end if |
| 483 |
– |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
| 484 |
– |
if (alloc_stat /= 0 ) then |
| 485 |
– |
if (present(stat)) stat = -1 |
| 486 |
– |
return |
| 487 |
– |
end if |
| 488 |
– |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
| 489 |
– |
if (alloc_stat /= 0 ) then |
| 490 |
– |
if (present(stat)) stat = -1 |
| 491 |
– |
return |
| 492 |
– |
end if |
| 493 |
– |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
| 494 |
– |
if (alloc_stat /= 0 ) then |
| 495 |
– |
if (present(stat)) stat = -1 |
| 496 |
– |
return |
| 497 |
– |
end if |
| 498 |
– |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
| 499 |
– |
if (alloc_stat /= 0 ) then |
| 500 |
– |
if (present(stat)) stat = -1 |
| 501 |
– |
return |
| 502 |
– |
end if |
| 503 |
– |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
| 504 |
– |
if (alloc_stat /= 0 ) then |
| 505 |
– |
if (present(stat)) stat = -1 |
| 506 |
– |
return |
| 507 |
– |
end if |
| 508 |
– |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
| 509 |
– |
if (alloc_stat /= 0 ) then |
| 510 |
– |
if (present(stat)) stat = -1 |
| 511 |
– |
return |
| 512 |
– |
end if |
| 513 |
– |
|
| 514 |
– |
|
| 515 |
– |
end subroutine allocate_EAMType |
| 516 |
– |
|
| 517 |
– |
|
| 344 |
|
subroutine deallocate_EAMType(thisEAMType) |
| 345 |
|
type (EAMtype), pointer :: thisEAMType |
| 346 |
|
|
| 347 |
< |
! free Arrays in reverse order of allocation... |
| 348 |
< |
if(associated(thisEAMType%eam_phi_r_pp)) deallocate(thisEAMType%eam_phi_r_pp) |
| 349 |
< |
if(associated(thisEAMType%eam_rho_r_pp)) deallocate(thisEAMType%eam_rho_r_pp) |
| 350 |
< |
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) |
| 347 |
> |
call deleteSpline(thisEAMType%F) |
| 348 |
> |
call deleteSpline(thisEAMType%rho) |
| 349 |
> |
call deleteSpline(thisEAMType%phi) |
| 350 |
> |
call deleteSpline(thisEAMType%Z) |
| 351 |
|
|
| 352 |
|
end subroutine deallocate_EAMType |
| 353 |
|
|
| 354 |
|
!! Calculates rho_r |
| 355 |
|
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
| 356 |
< |
integer :: atom1,atom2 |
| 356 |
> |
integer :: atom1, atom2 |
| 357 |
|
real(kind = dp), dimension(3) :: d |
| 358 |
|
real(kind = dp), intent(inout) :: r |
| 359 |
|
real(kind = dp), intent(inout) :: rijsq |
| 361 |
|
real(kind = dp) :: rho_i_at_j |
| 362 |
|
! value of electron density rho do to atom j at atom i |
| 363 |
|
real(kind = dp) :: rho_j_at_i |
| 545 |
– |
|
| 546 |
– |
! we don't use the derivatives, dummy variables |
| 547 |
– |
real( kind = dp) :: drho,d2rho |
| 364 |
|
integer :: eam_err |
| 365 |
+ |
|
| 366 |
+ |
integer :: atid1, atid2 ! Global atid |
| 367 |
+ |
integer :: myid_atom1 ! EAM atid |
| 368 |
+ |
integer :: myid_atom2 |
| 369 |
|
|
| 550 |
– |
integer :: myid_atom1 |
| 551 |
– |
integer :: myid_atom2 |
| 552 |
– |
|
| 370 |
|
! check to see if we need to be cleaned at the start of a force loop |
| 371 |
|
|
| 555 |
– |
|
| 556 |
– |
|
| 557 |
– |
|
| 372 |
|
#ifdef IS_MPI |
| 373 |
< |
myid_atom1 = atid_Row(atom1) |
| 374 |
< |
myid_atom2 = atid_Col(atom2) |
| 373 |
> |
Atid1 = Atid_row(Atom1) |
| 374 |
> |
Atid2 = Atid_col(Atom2) |
| 375 |
|
#else |
| 376 |
< |
myid_atom1 = atid(atom1) |
| 377 |
< |
myid_atom2 = atid(atom2) |
| 376 |
> |
Atid1 = Atid(Atom1) |
| 377 |
> |
Atid2 = Atid(Atom2) |
| 378 |
|
#endif |
| 379 |
|
|
| 380 |
+ |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
| 381 |
+ |
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
| 382 |
+ |
|
| 383 |
|
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
| 384 |
|
|
| 385 |
+ |
call lookupEAMSpline(EAMList%EAMParams(myid_atom1)%rho, r, & |
| 386 |
+ |
rho_i_at_j) |
| 387 |
|
|
| 569 |
– |
|
| 570 |
– |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
| 571 |
– |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
| 572 |
– |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
| 573 |
– |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
| 574 |
– |
r, rho_i_at_j,drho,d2rho) |
| 575 |
– |
|
| 576 |
– |
|
| 577 |
– |
|
| 388 |
|
#ifdef IS_MPI |
| 389 |
|
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
| 390 |
|
#else |
| 391 |
|
rho(atom2) = rho(atom2) + rho_i_at_j |
| 392 |
|
#endif |
| 583 |
– |
! write(*,*) atom1,atom2,r,rho_i_at_j |
| 393 |
|
endif |
| 394 |
|
|
| 395 |
|
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
| 587 |
– |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
| 588 |
– |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
| 589 |
– |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
| 590 |
– |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
| 591 |
– |
r, rho_j_at_i,drho,d2rho) |
| 396 |
|
|
| 397 |
+ |
call lookupEAMSpline(EAMList%EAMParams(myid_atom2)%rho, r, & |
| 398 |
+ |
rho_j_at_i) |
| 399 |
|
|
| 594 |
– |
|
| 595 |
– |
|
| 400 |
|
#ifdef IS_MPI |
| 401 |
|
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
| 402 |
|
#else |
| 403 |
|
rho(atom1) = rho(atom1) + rho_j_at_i |
| 404 |
|
#endif |
| 405 |
|
endif |
| 602 |
– |
|
| 603 |
– |
|
| 604 |
– |
|
| 605 |
– |
|
| 606 |
– |
|
| 607 |
– |
|
| 406 |
|
end subroutine calc_eam_prepair_rho |
| 407 |
|
|
| 408 |
|
|
| 611 |
– |
|
| 612 |
– |
|
| 409 |
|
!! Calculate the functional F(rho) for all local atoms |
| 410 |
< |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
| 410 |
> |
subroutine calc_eam_preforce_Frho(nlocal, pot) |
| 411 |
|
integer :: nlocal |
| 412 |
|
real(kind=dp) :: pot |
| 413 |
< |
integer :: i,j |
| 413 |
> |
integer :: i, j |
| 414 |
|
integer :: atom |
| 415 |
< |
real(kind=dp) :: U,U1,U2 |
| 415 |
> |
real(kind=dp) :: U,U1 |
| 416 |
|
integer :: atype1 |
| 417 |
< |
integer :: me |
| 622 |
< |
integer :: n_rho_points |
| 417 |
> |
integer :: me, atid1 |
| 418 |
|
|
| 624 |
– |
|
| 419 |
|
cleanme = .true. |
| 420 |
< |
!! Scatter the electron density from pre-pair calculation back to local atoms |
| 420 |
> |
!! Scatter the electron density from pre-pair calculation back to |
| 421 |
> |
!! local atoms |
| 422 |
|
#ifdef IS_MPI |
| 423 |
|
call scatter(rho_row,rho,plan_atom_row,eam_err) |
| 424 |
|
if (eam_err /= 0 ) then |
| 434 |
|
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
| 435 |
|
#endif |
| 436 |
|
|
| 642 |
– |
|
| 643 |
– |
|
| 437 |
|
!! Calculate F(rho) and derivative |
| 438 |
|
do atom = 1, nlocal |
| 439 |
< |
me = atid(atom) |
| 440 |
< |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
| 648 |
< |
! Check to see that the density is not greater than the larges rho we have calculated |
| 649 |
< |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
| 650 |
< |
call eam_splint(n_rho_points, & |
| 651 |
< |
EAMList%EAMParams(me)%eam_rhovals, & |
| 652 |
< |
EAMList%EAMParams(me)%eam_f_rho, & |
| 653 |
< |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
| 654 |
< |
rho(atom), & ! Actual Rho |
| 655 |
< |
u, u1, u2) |
| 656 |
< |
else |
| 657 |
< |
! Calculate F(rho with the largest available rho value |
| 658 |
< |
call eam_splint(n_rho_points, & |
| 659 |
< |
EAMList%EAMParams(me)%eam_rhovals, & |
| 660 |
< |
EAMList%EAMParams(me)%eam_f_rho, & |
| 661 |
< |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
| 662 |
< |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
| 663 |
< |
u,u1,u2) |
| 664 |
< |
end if |
| 439 |
> |
atid1 = atid(atom) |
| 440 |
> |
me = eamList%atidToEAMtype(atid1) |
| 441 |
|
|
| 442 |
< |
|
| 442 |
> |
call lookupEAMSpline1d(EAMList%EAMParams(me)%F, rho(atom), & |
| 443 |
> |
u, u1) |
| 444 |
> |
|
| 445 |
|
frho(atom) = u |
| 446 |
|
dfrhodrho(atom) = u1 |
| 669 |
– |
d2frhodrhodrho(atom) = u2 |
| 447 |
|
pot = pot + u |
| 448 |
|
|
| 449 |
|
enddo |
| 450 |
|
|
| 674 |
– |
|
| 675 |
– |
|
| 451 |
|
#ifdef IS_MPI |
| 452 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
| 453 |
|
call gather(frho,frho_row,plan_atom_row, eam_err) |
| 466 |
|
if (eam_err /= 0) then |
| 467 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 468 |
|
endif |
| 694 |
– |
|
| 695 |
– |
|
| 696 |
– |
|
| 697 |
– |
|
| 698 |
– |
|
| 699 |
– |
if (nmflag) then |
| 700 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
| 701 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
| 702 |
– |
endif |
| 469 |
|
#endif |
| 470 |
|
|
| 471 |
|
|
| 472 |
|
end subroutine calc_eam_preforce_Frho |
| 473 |
< |
|
| 708 |
< |
|
| 709 |
< |
|
| 710 |
< |
|
| 473 |
> |
|
| 474 |
|
!! Does EAM pairwise Force calculation. |
| 475 |
|
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 476 |
|
pot, f, do_pot) |
| 484 |
|
|
| 485 |
|
logical, intent(in) :: do_pot |
| 486 |
|
|
| 487 |
< |
real( kind = dp ) :: drdx,drdy,drdz |
| 488 |
< |
real( kind = dp ) :: d2 |
| 489 |
< |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
| 490 |
< |
real( kind = dp ) :: rha,drha,d2rha, dpha |
| 728 |
< |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
| 487 |
> |
real( kind = dp ) :: drdx, drdy, drdz |
| 488 |
> |
real( kind = dp ) :: phab, pha, dvpdr |
| 489 |
> |
real( kind = dp ) :: rha, drha, dpha |
| 490 |
> |
real( kind = dp ) :: rhb, drhb, dphb |
| 491 |
|
real( kind = dp ) :: dudr |
| 492 |
< |
real( kind = dp ) :: rci,rcj |
| 493 |
< |
real( kind = dp ) :: drhoidr,drhojdr |
| 494 |
< |
real( kind = dp ) :: d2rhoidrdr |
| 495 |
< |
real( kind = dp ) :: d2rhojdrdr |
| 734 |
< |
real( kind = dp ) :: Fx,Fy,Fz |
| 735 |
< |
real( kind = dp ) :: r,d2pha,phb,d2phb |
| 492 |
> |
real( kind = dp ) :: rci, rcj |
| 493 |
> |
real( kind = dp ) :: drhoidr, drhojdr |
| 494 |
> |
real( kind = dp ) :: Fx, Fy, Fz |
| 495 |
> |
real( kind = dp ) :: r, phb |
| 496 |
|
|
| 497 |
< |
integer :: id1,id2 |
| 497 |
> |
integer :: id1, id2 |
| 498 |
|
integer :: mytype_atom1 |
| 499 |
|
integer :: mytype_atom2 |
| 500 |
+ |
integer :: atid1, atid2 |
| 501 |
|
|
| 741 |
– |
!Local Variables |
| 742 |
– |
|
| 743 |
– |
! write(*,*) "Frho: ", Frho(atom1) |
| 744 |
– |
|
| 502 |
|
phab = 0.0E0_DP |
| 503 |
|
dvpdr = 0.0E0_DP |
| 747 |
– |
d2vpdrdr = 0.0E0_DP |
| 504 |
|
|
| 505 |
|
if (rij .lt. EAM_rcut) then |
| 506 |
|
|
| 507 |
|
#ifdef IS_MPI |
| 508 |
< |
mytype_atom1 = atid_row(atom1) |
| 509 |
< |
mytype_atom2 = atid_col(atom2) |
| 508 |
> |
atid1 = atid_row(atom1) |
| 509 |
> |
atid2 = atid_col(atom2) |
| 510 |
|
#else |
| 511 |
< |
mytype_atom1 = atid(atom1) |
| 512 |
< |
mytype_atom2 = atid(atom2) |
| 511 |
> |
atid1 = atid(atom1) |
| 512 |
> |
atid2 = atid(atom2) |
| 513 |
|
#endif |
| 514 |
+ |
|
| 515 |
+ |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
| 516 |
+ |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
| 517 |
+ |
|
| 518 |
+ |
|
| 519 |
|
! get cutoff for atom 1 |
| 520 |
|
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 521 |
|
! get type specific cutoff for atom 2 |
| 526 |
|
drdz = d(3)/rij |
| 527 |
|
|
| 528 |
|
if (rij.lt.rci) then |
| 529 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 530 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 531 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
| 532 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
| 533 |
< |
rij, rha,drha,d2rha) |
| 534 |
< |
!! Calculate Phi(r) for atom1. |
| 535 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 536 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 537 |
< |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
| 538 |
< |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
| 539 |
< |
rij, pha,dpha,d2pha) |
| 529 |
> |
|
| 530 |
> |
! Calculate rho and drho for atom1 |
| 531 |
> |
|
| 532 |
> |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%rho, & |
| 533 |
> |
rij, rha, drha) |
| 534 |
> |
|
| 535 |
> |
! Calculate Phi(r) for atom1. |
| 536 |
> |
|
| 537 |
> |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%phi, & |
| 538 |
> |
rij, pha, dpha) |
| 539 |
> |
|
| 540 |
|
endif |
| 541 |
|
|
| 542 |
|
if (rij.lt.rcj) then |
| 782 |
– |
! Calculate rho,drho and d2rho for atom1 |
| 783 |
– |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 784 |
– |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 785 |
– |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
| 786 |
– |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
| 787 |
– |
rij, rhb,drhb,d2rhb) |
| 543 |
|
|
| 544 |
< |
!! Calculate Phi(r) for atom2. |
| 545 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 546 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 547 |
< |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
| 548 |
< |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
| 549 |
< |
rij, phb,dphb,d2phb) |
| 544 |
> |
! Calculate rho and drho for atom2 |
| 545 |
> |
|
| 546 |
> |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%rho, & |
| 547 |
> |
rij, rhb, drhb) |
| 548 |
> |
|
| 549 |
> |
! Calculate Phi(r) for atom2. |
| 550 |
> |
|
| 551 |
> |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%phi, & |
| 552 |
> |
rij, phb, dphb) |
| 553 |
> |
|
| 554 |
|
endif |
| 555 |
|
|
| 556 |
|
if (rij.lt.rci) then |
| 557 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 558 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 559 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 801 |
– |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
| 802 |
– |
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
| 803 |
– |
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
| 804 |
– |
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
| 560 |
|
endif |
| 561 |
|
|
| 562 |
|
if (rij.lt.rcj) then |
| 563 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 564 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 565 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 811 |
– |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
| 812 |
– |
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
| 813 |
– |
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
| 814 |
– |
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
| 566 |
|
endif |
| 567 |
|
|
| 568 |
|
drhoidr = drha |
| 569 |
|
drhojdr = drhb |
| 570 |
|
|
| 820 |
– |
d2rhoidrdr = d2rha |
| 821 |
– |
d2rhojdrdr = d2rhb |
| 822 |
– |
|
| 823 |
– |
|
| 571 |
|
#ifdef IS_MPI |
| 572 |
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
| 573 |
|
+ dvpdr |
| 575 |
|
#else |
| 576 |
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
| 577 |
|
+ dvpdr |
| 831 |
– |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
| 578 |
|
#endif |
| 579 |
|
|
| 580 |
|
fx = dudr * drdx |
| 584 |
|
|
| 585 |
|
#ifdef IS_MPI |
| 586 |
|
if (do_pot) then |
| 587 |
< |
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
| 588 |
< |
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
| 587 |
> |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
| 588 |
> |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
| 589 |
|
end if |
| 590 |
|
|
| 591 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 611 |
|
#endif |
| 612 |
|
|
| 613 |
|
vpair = vpair + phab |
| 614 |
+ |
|
| 615 |
|
#ifdef IS_MPI |
| 616 |
|
id1 = AtomRowToGlobal(atom1) |
| 617 |
|
id2 = AtomColToGlobal(atom2) |
| 627 |
|
fpair(3) = fpair(3) + fz |
| 628 |
|
|
| 629 |
|
endif |
| 883 |
– |
|
| 884 |
– |
if (nmflag) then |
| 885 |
– |
|
| 886 |
– |
drhoidr = drha |
| 887 |
– |
drhojdr = drhb |
| 888 |
– |
d2rhoidrdr = d2rha |
| 889 |
– |
d2rhojdrdr = d2rhb |
| 890 |
– |
|
| 891 |
– |
#ifdef IS_MPI |
| 892 |
– |
d2 = d2vpdrdr + & |
| 893 |
– |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
| 894 |
– |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
| 895 |
– |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
| 896 |
– |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
| 897 |
– |
|
| 898 |
– |
#else |
| 899 |
– |
|
| 900 |
– |
d2 = d2vpdrdr + & |
| 901 |
– |
d2rhoidrdr*dfrhodrho(atom2) + & |
| 902 |
– |
d2rhojdrdr*dfrhodrho(atom1) + & |
| 903 |
– |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
| 904 |
– |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
| 905 |
– |
#endif |
| 906 |
– |
end if |
| 907 |
– |
|
| 630 |
|
endif |
| 631 |
|
end subroutine do_eam_pair |
| 632 |
|
|
| 633 |
+ |
subroutine lookupEAMSpline(cs, xval, yval) |
| 634 |
+ |
|
| 635 |
+ |
implicit none |
| 636 |
|
|
| 637 |
< |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
| 637 |
> |
type (cubicSpline), intent(in) :: cs |
| 638 |
> |
real( kind = DP ), intent(in) :: xval |
| 639 |
> |
real( kind = DP ), intent(out) :: yval |
| 640 |
> |
real( kind = DP ) :: dx |
| 641 |
> |
integer :: i, j |
| 642 |
> |
! |
| 643 |
> |
! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
| 644 |
> |
! or is nearest to xval. |
| 645 |
> |
|
| 646 |
> |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
| 647 |
> |
|
| 648 |
> |
dx = xval - cs%x(j) |
| 649 |
> |
yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
| 650 |
> |
|
| 651 |
> |
return |
| 652 |
> |
end subroutine lookupEAMSpline |
| 653 |
|
|
| 654 |
< |
integer :: atype, nx, j |
| 655 |
< |
real( kind = DP ), dimension(:) :: xa |
| 656 |
< |
real( kind = DP ), dimension(:) :: ya |
| 917 |
< |
real( kind = DP ), dimension(:) :: yppa |
| 918 |
< |
real( kind = DP ) :: x, y |
| 919 |
< |
real( kind = DP ) :: dy, d2y |
| 920 |
< |
real( kind = DP ) :: del, h, a, b, c, d |
| 921 |
< |
integer :: pp_arraySize |
| 654 |
> |
subroutine lookupEAMSpline1d(cs, xval, yval, dydx) |
| 655 |
> |
|
| 656 |
> |
implicit none |
| 657 |
|
|
| 658 |
+ |
type (cubicSpline), intent(in) :: cs |
| 659 |
+ |
real( kind = DP ), intent(in) :: xval |
| 660 |
+ |
real( kind = DP ), intent(out) :: yval, dydx |
| 661 |
+ |
real( kind = DP ) :: dx |
| 662 |
+ |
integer :: i, j |
| 663 |
+ |
|
| 664 |
+ |
! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
| 665 |
+ |
! or is nearest to xval. |
| 666 |
|
|
| 924 |
– |
! this spline code assumes that the x points are equally spaced |
| 925 |
– |
! do not attempt to use this code if they are not. |
| 667 |
|
|
| 668 |
+ |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
| 669 |
+ |
|
| 670 |
+ |
dx = xval - cs%x(j) |
| 671 |
+ |
yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
| 672 |
|
|
| 673 |
< |
! find the closest point with a value below our own: |
| 674 |
< |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
| 673 |
> |
dydx = cs%b(j) + dx*(2.0d0 * cs%c(j) + 3.0d0 * dx * cs%d(j)) |
| 674 |
> |
|
| 675 |
> |
return |
| 676 |
> |
end subroutine lookupEAMSpline1d |
| 677 |
|
|
| 931 |
– |
! check to make sure we're inside the spline range: |
| 932 |
– |
if ((j.gt.nx).or.(j.lt.1)) then |
| 933 |
– |
write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j |
| 934 |
– |
call handleError(routineName,errMSG) |
| 935 |
– |
endif |
| 936 |
– |
! check to make sure we haven't screwed up the calculation of j: |
| 937 |
– |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
| 938 |
– |
if (j.ne.nx) then |
| 939 |
– |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
| 940 |
– |
call handleError(routineName,errMSG) |
| 941 |
– |
endif |
| 942 |
– |
endif |
| 943 |
– |
|
| 944 |
– |
del = xa(j+1) - x |
| 945 |
– |
h = xa(j+1) - xa(j) |
| 946 |
– |
|
| 947 |
– |
a = del / h |
| 948 |
– |
b = 1.0E0_DP - a |
| 949 |
– |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
| 950 |
– |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
| 951 |
– |
|
| 952 |
– |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
| 953 |
– |
|
| 954 |
– |
dy = (ya(j+1)-ya(j))/h & |
| 955 |
– |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
| 956 |
– |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
| 957 |
– |
|
| 958 |
– |
|
| 959 |
– |
d2y = a*yppa(j) + b*yppa(j+1) |
| 960 |
– |
|
| 961 |
– |
|
| 962 |
– |
end subroutine eam_splint |
| 963 |
– |
|
| 964 |
– |
|
| 965 |
– |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
| 966 |
– |
|
| 967 |
– |
|
| 968 |
– |
! yp1 and ypn are the first derivatives of y at the two endpoints |
| 969 |
– |
! if boundary is 'L' the lower derivative is used |
| 970 |
– |
! if boundary is 'U' the upper derivative is used |
| 971 |
– |
! if boundary is 'B' then both derivatives are used |
| 972 |
– |
! if boundary is anything else, then both derivatives are assumed to be 0 |
| 973 |
– |
|
| 974 |
– |
integer :: nx, i, k, max_array_size |
| 975 |
– |
|
| 976 |
– |
real( kind = DP ), dimension(:) :: xa |
| 977 |
– |
real( kind = DP ), dimension(:) :: ya |
| 978 |
– |
real( kind = DP ), dimension(:) :: yppa |
| 979 |
– |
real( kind = DP ), dimension(size(xa)) :: u |
| 980 |
– |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
| 981 |
– |
character(len=*) :: boundary |
| 982 |
– |
|
| 983 |
– |
! make sure the sizes match |
| 984 |
– |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
| 985 |
– |
call handleWarning("EAM_SPLINE","Array size mismatch") |
| 986 |
– |
end if |
| 987 |
– |
|
| 988 |
– |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
| 989 |
– |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
| 990 |
– |
yppa(1) = -0.5E0_DP |
| 991 |
– |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
| 992 |
– |
ya(1))/(xa(2)-xa(1))-yp1) |
| 993 |
– |
else |
| 994 |
– |
yppa(1) = 0.0E0_DP |
| 995 |
– |
u(1) = 0.0E0_DP |
| 996 |
– |
endif |
| 997 |
– |
|
| 998 |
– |
do i = 2, nx - 1 |
| 999 |
– |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
| 1000 |
– |
p = sig * yppa(i-1) + 2.0E0_DP |
| 1001 |
– |
yppa(i) = (sig - 1.0E0_DP) / p |
| 1002 |
– |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
| 1003 |
– |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
| 1004 |
– |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
| 1005 |
– |
enddo |
| 1006 |
– |
|
| 1007 |
– |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
| 1008 |
– |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
| 1009 |
– |
qn = 0.5E0_DP |
| 1010 |
– |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
| 1011 |
– |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
| 1012 |
– |
else |
| 1013 |
– |
qn = 0.0E0_DP |
| 1014 |
– |
un = 0.0E0_DP |
| 1015 |
– |
endif |
| 1016 |
– |
|
| 1017 |
– |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
| 1018 |
– |
|
| 1019 |
– |
do k = nx-1, 1, -1 |
| 1020 |
– |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
| 1021 |
– |
enddo |
| 1022 |
– |
|
| 1023 |
– |
end subroutine eam_spline |
| 1024 |
– |
|
| 678 |
|
end module eam |
