| 4 |
|
use force_globals |
| 5 |
|
use status |
| 6 |
|
use atype_module |
| 7 |
< |
#ifdef MPI |
| 7 |
> |
use Vector_class |
| 8 |
> |
#ifdef IS_MPI |
| 9 |
|
use mpiSimulation |
| 10 |
|
#endif |
| 11 |
|
implicit none |
| 15 |
|
logical, save :: EAM_FF_initialized = .false. |
| 16 |
|
integer, save :: EAM_Mixing_Policy |
| 17 |
|
real(kind = dp), save :: EAM_rcut |
| 18 |
+ |
logical, save :: haveRcut = .false. |
| 19 |
|
|
| 20 |
+ |
character(len = statusMsgSize) :: errMesg |
| 21 |
+ |
integer :: eam_err |
| 22 |
+ |
|
| 23 |
|
character(len = 200) :: errMsg |
| 24 |
|
character(len=*), parameter :: RoutineName = "EAM MODULE" |
| 25 |
+ |
!! Logical that determines if eam arrays should be zeroed |
| 26 |
|
logical :: cleanme = .true. |
| 27 |
+ |
logical :: nmflag = .false. |
| 28 |
|
|
| 22 |
– |
|
| 29 |
|
|
| 30 |
|
type, private :: EAMtype |
| 31 |
|
integer :: eam_atype |
| 55 |
|
real( kind = dp), dimension(:), allocatable :: rho |
| 56 |
|
|
| 57 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
| 58 |
< |
! real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
| 58 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
| 59 |
|
|
| 60 |
|
|
| 61 |
|
!! Arrays for MPI storage |
| 62 |
< |
#ifdef MPI |
| 63 |
< |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_col |
| 64 |
< |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_row |
| 65 |
< |
real( kind = dp), dimension(:), allocatable :: frho_row |
| 66 |
< |
real( kind = dp), dimension(:), allocatable :: frho_col |
| 67 |
< |
real( kind = dp), dimension(:), allocatable :: rho_row |
| 68 |
< |
real( kind = dp), dimension(:), allocatable :: rho_col |
| 69 |
< |
|
| 62 |
> |
#ifdef IS_MPI |
| 63 |
> |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
| 64 |
> |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
| 65 |
> |
real( kind = dp),save, dimension(:), allocatable :: frho_row |
| 66 |
> |
real( kind = dp),save, dimension(:), allocatable :: frho_col |
| 67 |
> |
real( kind = dp),save, dimension(:), allocatable :: rho_row |
| 68 |
> |
real( kind = dp),save, dimension(:), allocatable :: rho_col |
| 69 |
> |
real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
| 70 |
> |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col |
| 71 |
> |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
| 72 |
|
#endif |
| 73 |
|
|
| 74 |
|
type, private :: EAMTypeList |
| 79 |
|
end type EAMTypeList |
| 80 |
|
|
| 81 |
|
|
| 82 |
< |
type (eamTypeList) :: EAMList |
| 82 |
> |
type (eamTypeList), save :: EAMList |
| 83 |
|
|
| 84 |
|
!! standard eam stuff |
| 85 |
|
|
| 86 |
|
|
| 87 |
|
public :: init_EAM_FF |
| 88 |
< |
! public :: EAM_new_rcut |
| 89 |
< |
! public :: do_EAM_pair |
| 88 |
> |
public :: setCutoffEAM |
| 89 |
> |
public :: do_eam_pair |
| 90 |
|
public :: newEAMtype |
| 91 |
+ |
public :: calc_eam_prepair_rho |
| 92 |
+ |
public :: calc_eam_preforce_Frho |
| 93 |
+ |
public :: clean_EAM |
| 94 |
|
|
| 84 |
– |
|
| 85 |
– |
|
| 95 |
|
contains |
| 96 |
|
|
| 97 |
|
|
| 115 |
|
integer :: alloc_stat |
| 116 |
|
integer :: current |
| 117 |
|
integer,pointer :: Matchlist(:) => null() |
| 118 |
+ |
|
| 119 |
|
status = 0 |
| 120 |
|
|
| 121 |
+ |
|
| 122 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
| 123 |
|
!! Also assume that every member of atypes is a EAM model. |
| 124 |
|
|
| 134 |
|
current = EAMList%currentAddition |
| 135 |
|
|
| 136 |
|
|
| 137 |
< |
!call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
| 137 |
> |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
| 138 |
|
if (alloc_stat /= 0) then |
| 139 |
|
status = -1 |
| 140 |
|
return |
| 141 |
|
end if |
| 142 |
|
|
| 132 |
– |
|
| 143 |
|
! this is a possible bug, we assume a correspondence between the vector atypes and |
| 144 |
|
! EAMAtypes |
| 145 |
|
|
| 148 |
|
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
| 149 |
|
EAMList%EAMParams(current)%eam_drho = eam_drho |
| 150 |
|
EAMList%EAMParams(current)%eam_nr = eam_nr |
| 151 |
+ |
EAMList%EAMParams(current)%eam_dr = eam_dr |
| 152 |
|
EAMList%EAMParams(current)%eam_rcut = rcut |
| 153 |
|
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
| 154 |
|
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
| 165 |
|
integer :: alloc_stat |
| 166 |
|
integer :: number_r, number_rho |
| 167 |
|
|
| 168 |
+ |
|
| 169 |
+ |
status = 0 |
| 170 |
+ |
if (EAMList%currentAddition == 0) then |
| 171 |
+ |
call handleError("init_EAM_FF","No members in EAMList") |
| 172 |
+ |
status = -1 |
| 173 |
+ |
return |
| 174 |
+ |
end if |
| 175 |
+ |
|
| 176 |
+ |
|
| 177 |
|
do i = 1, EAMList%currentAddition |
| 158 |
– |
|
| 159 |
– |
EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = & |
| 160 |
– |
real(EAMList%EAMParams(i)%eam_nr,kind=dp)* & |
| 161 |
– |
EAMList%EAMParams(i)%eam_dr |
| 178 |
|
|
| 179 |
< |
EAMList%EAMParams(i)%eam_rhovals(1:EAMList%EAMParams(i)%eam_nrho) = & |
| 164 |
< |
real(EAMList%EAMParams(i)%eam_nrho,kind=dp)* & |
| 165 |
< |
EAMList%EAMParams(i)%eam_drho |
| 179 |
> |
! Build array of r values |
| 180 |
|
|
| 181 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nr |
| 182 |
+ |
EAMList%EAMParams(i)%eam_rvals(j) = & |
| 183 |
+ |
real(j-1,kind=dp)* & |
| 184 |
+ |
EAMList%EAMParams(i)%eam_dr |
| 185 |
+ |
end do |
| 186 |
+ |
! Build array of rho values |
| 187 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
| 188 |
+ |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
| 189 |
+ |
real(j-1,kind=dp)* & |
| 190 |
+ |
EAMList%EAMParams(i)%eam_drho |
| 191 |
+ |
end do |
| 192 |
|
! convert from eV to kcal / mol: |
| 193 |
|
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
| 194 |
|
|
| 195 |
|
! precompute the pair potential and get it into kcal / mol: |
| 196 |
< |
EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP |
| 196 |
> |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
| 197 |
|
do j = 2, EAMList%EAMParams(i)%eam_nr |
| 198 |
|
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
| 199 |
|
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
| 200 |
|
enddo |
| 201 |
|
end do |
| 202 |
+ |
|
| 203 |
|
|
| 204 |
|
do i = 1, EAMList%currentAddition |
| 205 |
|
number_r = EAMList%EAMParams(i)%eam_nr |
| 222 |
|
EAMList%EAMParams(i)%eam_phi_r_pp, & |
| 223 |
|
0.0E0_DP, 0.0E0_DP, 'N') |
| 224 |
|
enddo |
| 199 |
– |
|
| 200 |
– |
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
| 201 |
– |
!! find the smallest rcut |
| 202 |
– |
do i = 2, EAMList%currentAddition |
| 203 |
– |
current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
| 204 |
– |
end do |
| 225 |
|
|
| 226 |
< |
EAM_rcut = current_rcut_max |
| 226 |
> |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
| 227 |
> |
!! find the smallest rcut for any eam atype |
| 228 |
> |
! do i = 2, EAMList%currentAddition |
| 229 |
> |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
| 230 |
> |
! end do |
| 231 |
> |
|
| 232 |
> |
! EAM_rcut = current_rcut_max |
| 233 |
> |
! EAM_rcut_orig = current_rcut_max |
| 234 |
|
! do i = 1, EAMList%currentAddition |
| 235 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
| 236 |
|
! end do |
| 210 |
– |
|
| 211 |
– |
|
| 237 |
|
!! Allocate arrays for force calculation |
| 238 |
< |
call allocateEAM(alloc_stat) |
| 239 |
< |
if (alloc_stat /= 0 ) then |
| 240 |
< |
status = -1 |
| 241 |
< |
return |
| 242 |
< |
endif |
| 243 |
< |
|
| 238 |
> |
|
| 239 |
> |
call allocateEAM(alloc_stat) |
| 240 |
> |
if (alloc_stat /= 0 ) then |
| 241 |
> |
write(*,*) "allocateEAM failed" |
| 242 |
> |
status = -1 |
| 243 |
> |
return |
| 244 |
> |
endif |
| 245 |
> |
|
| 246 |
|
end subroutine init_EAM_FF |
| 247 |
|
|
| 248 |
|
!! routine checks to see if array is allocated, deallocates array if allocated |
| 250 |
|
subroutine allocateEAM(status) |
| 251 |
|
integer, intent(out) :: status |
| 252 |
|
|
| 253 |
< |
integer :: nlocal |
| 227 |
< |
#ifdef MPI |
| 253 |
> |
#ifdef IS_MPI |
| 254 |
|
integer :: nrow |
| 255 |
|
integer :: ncol |
| 256 |
|
#endif |
| 257 |
|
integer :: alloc_stat |
| 258 |
|
|
| 259 |
|
|
| 260 |
< |
nlocal = getNlocal() |
| 261 |
< |
|
| 236 |
< |
#ifdef MPI |
| 260 |
> |
status = 0 |
| 261 |
> |
#ifdef IS_MPI |
| 262 |
|
nrow = getNrow(plan_row) |
| 263 |
|
ncol = getNcol(plan_col) |
| 264 |
|
#endif |
| 275 |
|
status = -1 |
| 276 |
|
return |
| 277 |
|
end if |
| 278 |
+ |
|
| 279 |
|
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
| 280 |
|
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
| 281 |
|
if (alloc_stat /= 0) then |
| 282 |
|
status = -1 |
| 283 |
|
return |
| 284 |
|
end if |
| 285 |
+ |
|
| 286 |
+ |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
| 287 |
+ |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
| 288 |
+ |
if (alloc_stat /= 0) then |
| 289 |
+ |
status = -1 |
| 290 |
+ |
return |
| 291 |
+ |
end if |
| 292 |
|
|
| 293 |
< |
#ifdef MPI |
| 293 |
> |
#ifdef IS_MPI |
| 294 |
|
|
| 295 |
+ |
if (allocated(rho_tmp)) deallocate(rho_tmp) |
| 296 |
+ |
allocate(rho_tmp(nlocal),stat=alloc_stat) |
| 297 |
+ |
if (alloc_stat /= 0) then |
| 298 |
+ |
status = -1 |
| 299 |
+ |
return |
| 300 |
+ |
end if |
| 301 |
+ |
|
| 302 |
+ |
|
| 303 |
|
if (allocated(frho_row)) deallocate(frho_row) |
| 304 |
|
allocate(frho_row(nrow),stat=alloc_stat) |
| 305 |
|
if (alloc_stat /= 0) then |
| 318 |
|
status = -1 |
| 319 |
|
return |
| 320 |
|
end if |
| 321 |
+ |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
| 322 |
+ |
allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat) |
| 323 |
+ |
if (alloc_stat /= 0) then |
| 324 |
+ |
status = -1 |
| 325 |
+ |
return |
| 326 |
+ |
end if |
| 327 |
|
|
| 328 |
+ |
|
| 329 |
|
! Now do column arrays |
| 330 |
|
|
| 331 |
|
if (allocated(frho_col)) deallocate(frho_col) |
| 346 |
|
status = -1 |
| 347 |
|
return |
| 348 |
|
end if |
| 349 |
< |
|
| 349 |
> |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
| 350 |
> |
allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat) |
| 351 |
> |
if (alloc_stat /= 0) then |
| 352 |
> |
status = -1 |
| 353 |
> |
return |
| 354 |
> |
end if |
| 355 |
> |
|
| 356 |
|
#endif |
| 357 |
|
|
| 358 |
|
end subroutine allocateEAM |
| 359 |
+ |
|
| 360 |
+ |
!! C sets rcut to be the largest cutoff of any atype |
| 361 |
+ |
!! present in this simulation. Doesn't include all atypes |
| 362 |
+ |
!! sim knows about, just those in the simulation. |
| 363 |
+ |
subroutine setCutoffEAM(rcut, status) |
| 364 |
+ |
real(kind=dp) :: rcut |
| 365 |
+ |
integer :: status |
| 366 |
+ |
status = 0 |
| 367 |
|
|
| 368 |
+ |
EAM_rcut = rcut |
| 369 |
|
|
| 370 |
< |
subroutine clean_EAM() |
| 370 |
> |
end subroutine setCutoffEAM |
| 371 |
|
|
| 372 |
< |
! clean non-MPI first |
| 372 |
> |
|
| 373 |
> |
|
| 374 |
> |
subroutine clean_EAM() |
| 375 |
> |
|
| 376 |
> |
! clean non-IS_MPI first |
| 377 |
|
frho = 0.0_dp |
| 378 |
|
rho = 0.0_dp |
| 379 |
|
dfrhodrho = 0.0_dp |
| 380 |
|
! clean MPI if needed |
| 381 |
< |
#ifdef MPI |
| 381 |
> |
#ifdef IS_MPI |
| 382 |
|
frho_row = 0.0_dp |
| 383 |
|
frho_col = 0.0_dp |
| 384 |
|
rho_row = 0.0_dp |
| 385 |
|
rho_col = 0.0_dp |
| 386 |
+ |
rho_tmp = 0.0_dp |
| 387 |
|
dfrhodrho_row = 0.0_dp |
| 388 |
|
dfrhodrho_col = 0.0_dp |
| 389 |
|
#endif |
| 394 |
|
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
| 395 |
|
integer, intent(in) :: eam_n_rho |
| 396 |
|
integer, intent(in) :: eam_n_r |
| 397 |
< |
type (EAMType), pointer :: thisEAMType |
| 397 |
> |
type (EAMType) :: thisEAMType |
| 398 |
|
integer, optional :: stat |
| 399 |
|
integer :: alloc_stat |
| 400 |
|
|
| 489 |
|
real( kind = dp) :: drho,d2rho |
| 490 |
|
integer :: eam_err |
| 491 |
|
|
| 492 |
< |
if (cleanme) call clean_EAM |
| 493 |
< |
cleanme = .false. |
| 492 |
> |
integer :: myid_atom1 |
| 493 |
> |
integer :: myid_atom2 |
| 494 |
|
|
| 495 |
< |
call calc_eam_rho(r,rho_i_at_j,drho,d2rho,atom1) |
| 495 |
> |
! check to see if we need to be cleaned at the start of a force loop |
| 496 |
> |
|
| 497 |
|
|
| 498 |
< |
#ifdef MPI |
| 499 |
< |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
| 498 |
> |
|
| 499 |
> |
|
| 500 |
> |
#ifdef IS_MPI |
| 501 |
> |
myid_atom1 = atid_Row(atom1) |
| 502 |
> |
myid_atom2 = atid_Col(atom2) |
| 503 |
|
#else |
| 504 |
< |
rho(atom2) = rho(atom2) + rho_i_at_j |
| 504 |
> |
myid_atom1 = atid(atom1) |
| 505 |
> |
myid_atom2 = atid(atom2) |
| 506 |
|
#endif |
| 507 |
|
|
| 508 |
< |
call calc_eam_rho(r,rho_j_at_i,drho,d2rho,atom2) |
| 508 |
> |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
| 509 |
|
|
| 510 |
< |
#ifdef MPI |
| 511 |
< |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
| 510 |
> |
|
| 511 |
> |
|
| 512 |
> |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
| 513 |
> |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
| 514 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
| 515 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
| 516 |
> |
r, rho_i_at_j,drho,d2rho) |
| 517 |
> |
|
| 518 |
> |
|
| 519 |
> |
|
| 520 |
> |
#ifdef IS_MPI |
| 521 |
> |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
| 522 |
|
#else |
| 523 |
< |
rho(atom1) = rho(atom1) + rho_j_at_i |
| 523 |
> |
rho(atom2) = rho(atom2) + rho_i_at_j |
| 524 |
|
#endif |
| 525 |
+ |
! write(*,*) atom1,atom2,r,rho_i_at_j |
| 526 |
+ |
endif |
| 527 |
+ |
|
| 528 |
+ |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
| 529 |
+ |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
| 530 |
+ |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
| 531 |
+ |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
| 532 |
+ |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
| 533 |
+ |
r, rho_j_at_i,drho,d2rho) |
| 534 |
+ |
|
| 535 |
+ |
|
| 536 |
+ |
|
| 537 |
+ |
|
| 538 |
+ |
#ifdef IS_MPI |
| 539 |
+ |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
| 540 |
+ |
#else |
| 541 |
+ |
rho(atom1) = rho(atom1) + rho_j_at_i |
| 542 |
+ |
#endif |
| 543 |
+ |
endif |
| 544 |
+ |
|
| 545 |
+ |
|
| 546 |
+ |
|
| 547 |
+ |
|
| 548 |
+ |
|
| 549 |
+ |
|
| 550 |
|
end subroutine calc_eam_prepair_rho |
| 551 |
|
|
| 552 |
< |
!! Calculate the functional F(rho) for all atoms |
| 553 |
< |
subroutine calc_eam_prepair_Frho(nlocal,pot) |
| 552 |
> |
|
| 553 |
> |
|
| 554 |
> |
|
| 555 |
> |
!! Calculate the functional F(rho) for all local atoms |
| 556 |
> |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
| 557 |
|
integer :: nlocal |
| 558 |
|
real(kind=dp) :: pot |
| 559 |
|
integer :: i,j |
| 560 |
+ |
integer :: atom |
| 561 |
|
real(kind=dp) :: U,U1,U2 |
| 562 |
|
integer :: atype1 |
| 563 |
< |
! reset clean forces to be true at top of calc rho. |
| 564 |
< |
cleanme = .true. |
| 563 |
> |
integer :: me |
| 564 |
> |
integer :: n_rho_points |
| 565 |
|
|
| 566 |
< |
!! Scatter the electron density in pre-pair |
| 567 |
< |
#ifdef MPI |
| 566 |
> |
|
| 567 |
> |
cleanme = .true. |
| 568 |
> |
!! Scatter the electron density from pre-pair calculation back to local atoms |
| 569 |
> |
#ifdef IS_MPI |
| 570 |
|
call scatter(rho_row,rho,plan_row,eam_err) |
| 571 |
|
if (eam_err /= 0 ) then |
| 572 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
| 573 |
|
call handleError(RoutineName,errMesg) |
| 574 |
|
endif |
| 575 |
< |
call scatter(rho_col,rho,plan_col,eam_err) |
| 575 |
> |
call scatter(rho_col,rho_tmp,plan_col,eam_err) |
| 576 |
|
if (eam_err /= 0 ) then |
| 577 |
|
write(errMsg,*) " Error scattering rho_col into rho" |
| 578 |
|
call handleError(RoutineName,errMesg) |
| 579 |
|
endif |
| 580 |
+ |
|
| 581 |
+ |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
| 582 |
|
#endif |
| 583 |
|
|
| 468 |
– |
do i = 1, nlocal |
| 469 |
– |
call calc_eam_frho(rho(i),u,u1,u2,atype1) |
| 470 |
– |
frho(i) = u |
| 471 |
– |
dfrhodrho(i) = u1 |
| 472 |
– |
! d2frhodrhodrho(i) = u2 |
| 473 |
– |
pot = pot + u |
| 474 |
– |
enddo |
| 584 |
|
|
| 585 |
< |
#ifdef MPI |
| 586 |
< |
!! communicate f(rho) and derivatives |
| 585 |
> |
|
| 586 |
> |
!! Calculate F(rho) and derivative |
| 587 |
> |
do atom = 1, nlocal |
| 588 |
> |
me = atid(atom) |
| 589 |
> |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
| 590 |
> |
! Check to see that the density is not greater than the larges rho we have calculated |
| 591 |
> |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
| 592 |
> |
call eam_splint(n_rho_points, & |
| 593 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
| 594 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
| 595 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
| 596 |
> |
rho(atom), & ! Actual Rho |
| 597 |
> |
u, u1, u2) |
| 598 |
> |
else |
| 599 |
> |
! Calculate F(rho with the largest available rho value |
| 600 |
> |
call eam_splint(n_rho_points, & |
| 601 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
| 602 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
| 603 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
| 604 |
> |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
| 605 |
> |
u,u1,u2) |
| 606 |
> |
end if |
| 607 |
> |
|
| 608 |
> |
|
| 609 |
> |
frho(atom) = u |
| 610 |
> |
dfrhodrho(atom) = u1 |
| 611 |
> |
d2frhodrhodrho(atom) = u2 |
| 612 |
> |
pot = pot + u |
| 613 |
> |
|
| 614 |
> |
enddo |
| 615 |
> |
|
| 616 |
> |
|
| 617 |
> |
|
| 618 |
> |
#ifdef IS_MPI |
| 619 |
> |
!! communicate f(rho) and derivatives back into row and column arrays |
| 620 |
|
call gather(frho,frho_row,plan_row, eam_err) |
| 621 |
|
if (eam_err /= 0) then |
| 622 |
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
| 634 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 635 |
|
endif |
| 636 |
|
|
| 637 |
+ |
|
| 638 |
+ |
|
| 639 |
+ |
|
| 640 |
+ |
|
| 641 |
|
if (nmflag) then |
| 642 |
|
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
| 643 |
|
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
| 644 |
|
endif |
| 645 |
|
#endif |
| 646 |
|
|
| 647 |
+ |
|
| 648 |
+ |
end subroutine calc_eam_preforce_Frho |
| 649 |
|
|
| 502 |
– |
end subroutine calc_eam_prepair_Frho |
| 650 |
|
|
| 651 |
|
|
| 652 |
|
|
| 653 |
< |
|
| 654 |
< |
subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
| 655 |
< |
!Arguments |
| 653 |
> |
!! Does EAM pairwise Force calculation. |
| 654 |
> |
subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
| 655 |
> |
!Arguments |
| 656 |
|
integer, intent(in) :: atom1, atom2 |
| 657 |
|
real( kind = dp ), intent(in) :: rij, r2 |
| 658 |
|
real( kind = dp ) :: pot |
| 659 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 659 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
| 660 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 661 |
|
logical, intent(in) :: do_pot, do_stress |
| 662 |
< |
|
| 662 |
> |
|
| 663 |
|
real( kind = dp ) :: drdx,drdy,drdz |
| 664 |
+ |
real( kind = dp ) :: d2 |
| 665 |
|
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
| 666 |
|
real( kind = dp ) :: rha,drha,d2rha, dpha |
| 667 |
|
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
| 672 |
|
real( kind = dp ) :: d2rhojdrdr |
| 673 |
|
real( kind = dp ) :: Fx,Fy,Fz |
| 674 |
|
real( kind = dp ) :: r,d2pha,phb,d2phb |
| 675 |
+ |
|
| 676 |
|
integer :: id1,id2 |
| 677 |
< |
integer :: atype1,atype2 |
| 677 |
> |
integer :: mytype_atom1 |
| 678 |
> |
integer :: mytype_atom2 |
| 679 |
|
|
| 530 |
– |
|
| 680 |
|
!Local Variables |
| 681 |
|
|
| 682 |
+ |
! write(*,*) "Frho: ", Frho(atom1) |
| 683 |
|
|
| 534 |
– |
|
| 684 |
|
phab = 0.0E0_DP |
| 685 |
|
dvpdr = 0.0E0_DP |
| 686 |
|
d2vpdrdr = 0.0E0_DP |
| 538 |
– |
|
| 687 |
|
|
| 688 |
|
if (rij .lt. EAM_rcut) then |
| 689 |
|
#ifdef IS_MPI |
| 690 |
|
!!!!! FIX ME |
| 691 |
< |
atype1 = atid_row(atom1) |
| 691 |
> |
mytype_atom1 = atid_row(atom1) |
| 692 |
|
#else |
| 693 |
< |
atype1 = atid(atom1) |
| 693 |
> |
mytype_atom1 = atid(atom1) |
| 694 |
|
#endif |
| 695 |
< |
|
| 695 |
> |
|
| 696 |
|
drdx = d(1)/rij |
| 697 |
|
drdy = d(2)/rij |
| 698 |
|
drdz = d(3)/rij |
| 699 |
|
|
| 700 |
< |
|
| 701 |
< |
call calc_eam_rho(r, rha, drha, d2rha, atype1) |
| 702 |
< |
call calc_eam_phi(r, pha, dpha, d2pha, atype1) |
| 703 |
< |
! rci = eam_rcut(eam_atype_map(atom1)) |
| 700 |
> |
|
| 701 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 702 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 703 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
| 704 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
| 705 |
> |
rij, rha,drha,d2rha) |
| 706 |
> |
|
| 707 |
> |
!! Calculate Phi(r) for atom1. |
| 708 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 709 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 710 |
> |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
| 711 |
> |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
| 712 |
> |
rij, pha,dpha,d2pha) |
| 713 |
> |
|
| 714 |
> |
|
| 715 |
> |
! get cutoff for atom 1 |
| 716 |
> |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 717 |
|
#ifdef IS_MPI |
| 718 |
< |
atype2 = atid_col(atom2) |
| 718 |
> |
mytype_atom2 = atid_col(atom2) |
| 719 |
|
#else |
| 720 |
< |
atype2 = atid(atom2) |
| 720 |
> |
mytype_atom2 = atid(atom2) |
| 721 |
|
#endif |
| 561 |
– |
|
| 562 |
– |
call calc_eam_rho(r, rhb, drhb, d2rhb, atype2) |
| 563 |
– |
call calc_eam_phi(r, phb, dphb, d2phb, atype2) |
| 564 |
– |
! rcj = eam_rcut(eam_atype_map(atype2)) |
| 722 |
|
|
| 723 |
< |
if (r.lt.rci) then |
| 723 |
> |
! Calculate rho,drho and d2rho for atom1 |
| 724 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 725 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 726 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
| 727 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
| 728 |
> |
rij, rhb,drhb,d2rhb) |
| 729 |
> |
|
| 730 |
> |
!! Calculate Phi(r) for atom2. |
| 731 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 732 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 733 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
| 734 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
| 735 |
> |
rij, phb,dphb,d2phb) |
| 736 |
> |
|
| 737 |
> |
|
| 738 |
> |
! get type specific cutoff for atom 2 |
| 739 |
> |
rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 740 |
> |
|
| 741 |
> |
|
| 742 |
> |
|
| 743 |
> |
if (rij.lt.rci) then |
| 744 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 745 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 746 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 751 |
|
endif |
| 752 |
|
|
| 753 |
|
|
| 754 |
< |
if (r.lt.rcj) then |
| 754 |
> |
if (rij.lt.rcj) then |
| 755 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 756 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 757 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 768 |
|
d2rhojdrdr = d2rhb |
| 769 |
|
|
| 770 |
|
|
| 771 |
< |
#ifdef MPI |
| 771 |
> |
#ifdef IS_MPI |
| 772 |
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
| 773 |
|
+ dvpdr |
| 774 |
< |
|
| 774 |
> |
|
| 775 |
|
#else |
| 776 |
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
| 777 |
|
+ dvpdr |
| 778 |
< |
|
| 778 |
> |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
| 779 |
|
#endif |
| 780 |
|
|
| 781 |
|
fx = dudr * drdx |
| 783 |
|
fz = dudr * drdz |
| 784 |
|
|
| 785 |
|
|
| 786 |
< |
#ifdef MPI |
| 786 |
> |
#ifdef IS_MPI |
| 787 |
|
if (do_pot) then |
| 788 |
|
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
| 789 |
|
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
| 792 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 793 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 794 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 795 |
< |
|
| 795 |
> |
|
| 796 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 797 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 798 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 799 |
|
#else |
| 623 |
– |
if(do_pot) pot = pot + phab |
| 800 |
|
|
| 801 |
+ |
if(do_pot) then |
| 802 |
+ |
pot = pot + phab |
| 803 |
+ |
end if |
| 804 |
+ |
|
| 805 |
|
f(1,atom1) = f(1,atom1) + fx |
| 806 |
|
f(2,atom1) = f(2,atom1) + fy |
| 807 |
|
f(3,atom1) = f(3,atom1) + fz |
| 808 |
< |
|
| 808 |
> |
|
| 809 |
|
f(1,atom2) = f(1,atom2) - fx |
| 810 |
|
f(2,atom2) = f(2,atom2) - fy |
| 811 |
|
f(3,atom2) = f(3,atom2) - fz |
| 812 |
|
#endif |
| 813 |
+ |
|
| 814 |
+ |
if (nmflag) then |
| 815 |
|
|
| 816 |
+ |
drhoidr = drha |
| 817 |
+ |
drhojdr = drhb |
| 818 |
+ |
d2rhoidrdr = d2rha |
| 819 |
+ |
d2rhojdrdr = d2rhb |
| 820 |
|
|
| 821 |
+ |
#ifdef IS_MPI |
| 822 |
+ |
d2 = d2vpdrdr + & |
| 823 |
+ |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
| 824 |
+ |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
| 825 |
+ |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
| 826 |
+ |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
| 827 |
+ |
|
| 828 |
+ |
#else |
| 829 |
|
|
| 830 |
+ |
d2 = d2vpdrdr + & |
| 831 |
+ |
d2rhoidrdr*dfrhodrho(atom2) + & |
| 832 |
+ |
d2rhojdrdr*dfrhodrho(atom1) + & |
| 833 |
+ |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
| 834 |
+ |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
| 835 |
+ |
#endif |
| 836 |
+ |
end if |
| 837 |
|
|
| 637 |
– |
if (do_stress) then |
| 838 |
|
|
| 839 |
< |
#ifdef MPI |
| 839 |
> |
|
| 840 |
> |
|
| 841 |
> |
if (do_stress) then |
| 842 |
> |
|
| 843 |
> |
#ifdef IS_MPI |
| 844 |
|
id1 = tagRow(atom1) |
| 845 |
|
id2 = tagColumn(atom2) |
| 846 |
|
#else |
| 847 |
|
id1 = atom1 |
| 848 |
|
id2 = atom2 |
| 849 |
|
#endif |
| 850 |
< |
|
| 850 |
> |
|
| 851 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 852 |
< |
|
| 853 |
< |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
| 854 |
< |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
| 855 |
< |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
| 856 |
< |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
| 857 |
< |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
| 858 |
< |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
| 859 |
< |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
| 860 |
< |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
| 861 |
< |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
| 852 |
> |
|
| 853 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
| 854 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
| 855 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
| 856 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 857 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 858 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 859 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
| 860 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 861 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 862 |
> |
|
| 863 |
|
virial_Temp = virial_Temp + & |
| 864 |
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 865 |
|
|
| 866 |
|
endif |
| 867 |
< |
endif |
| 663 |
< |
|
| 867 |
> |
endif |
| 868 |
|
endif |
| 869 |
|
|
| 870 |
+ |
|
| 871 |
+ |
end subroutine do_eam_pair |
| 872 |
|
|
| 667 |
– |
end subroutine calc_eam_pair |
| 873 |
|
|
| 669 |
– |
!!$subroutine calc_eam_rho(r, rho, drho, d2rho, atype) |
| 670 |
– |
!!$ |
| 671 |
– |
!!$ ! include 'headers/sizes.h' |
| 672 |
– |
!!$ |
| 673 |
– |
!!$ |
| 674 |
– |
!!$integer atype, etype, number_r |
| 675 |
– |
!!$real( kind = DP ) :: r, rho, drho, d2rho |
| 676 |
– |
!!$integer :: i |
| 677 |
– |
!!$ |
| 678 |
– |
!!$ |
| 679 |
– |
!!$etype = eam_atype_map(atype) |
| 680 |
– |
!!$ |
| 681 |
– |
!!$if (r.lt.eam_rcut(etype)) then |
| 682 |
– |
!!$number_r = eam_nr(etype) |
| 683 |
– |
!!$call eam_splint(etype, number_r, eam_rvals, eam_rho_r, & |
| 684 |
– |
!!$ eam_rho_r_pp, r, rho, drho, d2rho) |
| 685 |
– |
!!$else |
| 686 |
– |
!!$rho = 0.0E0_DP |
| 687 |
– |
!!$drho = 0.0E0_DP |
| 688 |
– |
!!$d2rho = 0.0E0_DP |
| 689 |
– |
!!$endif |
| 690 |
– |
!!$ |
| 691 |
– |
!!$return |
| 692 |
– |
!!$end subroutine calc_eam_rho |
| 693 |
– |
!!$ |
| 694 |
– |
!!$subroutine calc_eam_frho(dens, u, u1, u2, atype) |
| 695 |
– |
!!$ |
| 696 |
– |
!!$ ! include 'headers/sizes.h' |
| 697 |
– |
!!$ |
| 698 |
– |
!!$integer atype, etype, number_rho |
| 699 |
– |
!!$real( kind = DP ) :: dens, u, u1, u2 |
| 700 |
– |
!!$real( kind = DP ) :: rho_vals |
| 701 |
– |
!!$ |
| 702 |
– |
!!$etype = eam_atype_map(atype) |
| 703 |
– |
!!$number_rho = eam_nrho(etype) |
| 704 |
– |
!!$if (dens.lt.eam_rhovals(number_rho, etype)) then |
| 705 |
– |
!!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
| 706 |
– |
!!$ eam_f_rho_pp, dens, u, u1, u2) |
| 707 |
– |
!!$else |
| 708 |
– |
!!$rho_vals = eam_rhovals(number_rho,etype) |
| 709 |
– |
!!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
| 710 |
– |
!!$ eam_f_rho_pp, rho_vals, u, u1, u2) |
| 711 |
– |
!!$endif |
| 712 |
– |
!!$ |
| 713 |
– |
!!$return |
| 714 |
– |
!!$end subroutine calc_eam_frho |
| 715 |
– |
!!$ |
| 716 |
– |
!!$subroutine calc_eam_phi(r, phi, dphi, d2phi, atype) |
| 717 |
– |
!!$ |
| 718 |
– |
!!$ |
| 719 |
– |
!!$ |
| 720 |
– |
!!$ |
| 721 |
– |
!!$integer atype, etype, number_r |
| 722 |
– |
!!$real( kind = DP ) :: r, phi, dphi, d2phi |
| 723 |
– |
!!$ |
| 724 |
– |
!!$etype = eam_atype_map(atype) |
| 725 |
– |
!!$ |
| 726 |
– |
!!$if (r.lt.eam_rcut(etype)) then |
| 727 |
– |
!!$number_r = eam_nr(etype) |
| 728 |
– |
!!$call eam_splint(etype, number_r, eam_rvals, eam_phi_r, & |
| 729 |
– |
!!$ eam_phi_r_pp, r, phi, dphi, d2phi) |
| 730 |
– |
!!$else |
| 731 |
– |
!!$phi = 0.0E0_DP |
| 732 |
– |
!!$dphi = 0.0E0_DP |
| 733 |
– |
!!$d2phi = 0.0E0_DP |
| 734 |
– |
!!$endif |
| 735 |
– |
!!$ |
| 736 |
– |
!!$return |
| 737 |
– |
!!$end subroutine calc_eam_phi |
| 738 |
– |
|
| 739 |
– |
|
| 874 |
|
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
| 875 |
|
|
| 742 |
– |
|
| 876 |
|
integer :: atype, nx, j |
| 877 |
|
real( kind = DP ), dimension(:) :: xa |
| 878 |
|
real( kind = DP ), dimension(:) :: ya |
| 879 |
|
real( kind = DP ), dimension(:) :: yppa |
| 880 |
< |
real( kind = DP ) :: x, y, dy, d2y |
| 880 |
> |
real( kind = DP ) :: x, y |
| 881 |
> |
real( kind = DP ) :: dy, d2y |
| 882 |
|
real( kind = DP ) :: del, h, a, b, c, d |
| 883 |
+ |
integer :: pp_arraySize |
| 884 |
|
|
| 885 |
< |
|
| 751 |
< |
|
| 752 |
< |
|
| 753 |
< |
|
| 885 |
> |
|
| 886 |
|
! this spline code assumes that the x points are equally spaced |
| 887 |
|
! do not attempt to use this code if they are not. |
| 888 |
|
|
| 889 |
|
|
| 890 |
|
! find the closest point with a value below our own: |
| 891 |
< |
j = FLOOR(dble(nx-1) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
| 891 |
> |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
| 892 |
|
|
| 893 |
|
! check to make sure we're inside the spline range: |
| 894 |
|
if ((j.gt.nx).or.(j.lt.1)) then |
| 895 |
< |
write(default_error,*) "EAM_splint: x is outside bounds of spline" |
| 895 |
> |
write(errMSG,*) "EAM_splint: x is outside bounds of spline" |
| 896 |
> |
call handleError(routineName,errMSG) |
| 897 |
|
endif |
| 898 |
|
! check to make sure we haven't screwed up the calculation of j: |
| 899 |
|
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
| 900 |
|
if (j.ne.nx) then |
| 901 |
< |
write(default_error,*) "EAM_splint: x is outside bounding range" |
| 901 |
> |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
| 902 |
> |
call handleError(routineName,errMSG) |
| 903 |
|
endif |
| 904 |
|
endif |
| 905 |
|
|
| 912 |
|
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
| 913 |
|
|
| 914 |
|
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
| 915 |
< |
|
| 916 |
< |
dy = (ya(j+1)-ya(j))/h & |
| 917 |
< |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
| 918 |
< |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
| 919 |
< |
|
| 920 |
< |
d2y = a*yppa(j) + b*yppa(j+1) |
| 915 |
> |
|
| 916 |
> |
dy = (ya(j+1)-ya(j))/h & |
| 917 |
> |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
| 918 |
> |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
| 919 |
> |
|
| 920 |
> |
|
| 921 |
> |
d2y = a*yppa(j) + b*yppa(j+1) |
| 922 |
> |
|
| 923 |
|
|
| 924 |
|
end subroutine eam_splint |
| 925 |
|
|
| 926 |
+ |
|
| 927 |
|
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
| 928 |
|
|
| 792 |
– |
|
| 929 |
|
|
| 794 |
– |
|
| 930 |
|
! yp1 and ypn are the first derivatives of y at the two endpoints |
| 931 |
|
! if boundary is 'L' the lower derivative is used |
| 932 |
|
! if boundary is 'U' the upper derivative is used |
| 940 |
|
real( kind = DP ), dimension(:) :: yppa |
| 941 |
|
real( kind = DP ), dimension(size(xa)) :: u |
| 942 |
|
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
| 943 |
< |
character boundary |
| 943 |
> |
character(len=*) :: boundary |
| 944 |
|
|
| 945 |
< |
|
| 945 |
> |
! make sure the sizes match |
| 946 |
> |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
| 947 |
> |
call handleWarning("EAM_SPLINE","Array size mismatch") |
| 948 |
> |
end if |
| 949 |
> |
|
| 950 |
|
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
| 951 |
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
| 952 |
|
yppa(1) = -0.5E0_DP |
