| 1 |
!! |
| 2 |
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
!! |
| 4 |
!! The University of Notre Dame grants you ("Licensee") a |
| 5 |
!! non-exclusive, royalty free, license to use, modify and |
| 6 |
!! redistribute this software in source and binary code form, provided |
| 7 |
!! that the following conditions are met: |
| 8 |
!! |
| 9 |
!! 1. Acknowledgement of the program authors must be made in any |
| 10 |
!! publication of scientific results based in part on use of the |
| 11 |
!! program. An acceptable form of acknowledgement is citation of |
| 12 |
!! the article in which the program was described (Matthew |
| 13 |
!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
!! Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
!! |
| 18 |
!! 2. Redistributions of source code must retain the above copyright |
| 19 |
!! notice, this list of conditions and the following disclaimer. |
| 20 |
!! |
| 21 |
!! 3. Redistributions in binary form must reproduce the above copyright |
| 22 |
!! notice, this list of conditions and the following disclaimer in the |
| 23 |
!! documentation and/or other materials provided with the |
| 24 |
!! distribution. |
| 25 |
!! |
| 26 |
!! This software is provided "AS IS," without a warranty of any |
| 27 |
!! kind. All express or implied conditions, representations and |
| 28 |
!! warranties, including any implied warranty of merchantability, |
| 29 |
!! fitness for a particular purpose or non-infringement, are hereby |
| 30 |
!! excluded. The University of Notre Dame and its licensors shall not |
| 31 |
!! be liable for any damages suffered by licensee as a result of |
| 32 |
!! using, modifying or distributing the software or its |
| 33 |
!! derivatives. In no event will the University of Notre Dame or its |
| 34 |
!! licensors be liable for any lost revenue, profit or data, or for |
| 35 |
!! direct, indirect, special, consequential, incidental or punitive |
| 36 |
!! damages, however caused and regardless of the theory of liability, |
| 37 |
!! arising out of the use of or inability to use software, even if the |
| 38 |
!! University of Notre Dame has been advised of the possibility of |
| 39 |
!! such damages. |
| 40 |
!! |
| 41 |
|
| 42 |
module eam |
| 43 |
use simulation |
| 44 |
use force_globals |
| 45 |
use status |
| 46 |
use atype_module |
| 47 |
use vector_class |
| 48 |
use interpolation |
| 49 |
#ifdef IS_MPI |
| 50 |
use mpiSimulation |
| 51 |
#endif |
| 52 |
implicit none |
| 53 |
PRIVATE |
| 54 |
#define __FORTRAN90 |
| 55 |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 56 |
|
| 57 |
INTEGER, PARAMETER :: DP = selected_real_kind(15) |
| 58 |
|
| 59 |
logical, save :: EAM_FF_initialized = .false. |
| 60 |
integer, save :: EAM_Mixing_Policy |
| 61 |
real(kind = dp), save :: EAM_rcut |
| 62 |
logical, save :: haveRcut = .false. |
| 63 |
|
| 64 |
character(len = statusMsgSize) :: errMesg |
| 65 |
integer :: eam_err |
| 66 |
|
| 67 |
character(len = 200) :: errMsg |
| 68 |
character(len=*), parameter :: RoutineName = "EAM MODULE" |
| 69 |
!! Logical that determines if eam arrays should be zeroed |
| 70 |
logical :: cleanme = .true. |
| 71 |
|
| 72 |
type, private :: EAMtype |
| 73 |
integer :: eam_atype |
| 74 |
real( kind = DP ) :: eam_lattice |
| 75 |
real( kind = DP ) :: eam_rcut |
| 76 |
integer :: eam_atype_map |
| 77 |
type(cubicSpline) :: rho |
| 78 |
type(cubicSpline) :: Z |
| 79 |
type(cubicSpline) :: F |
| 80 |
type(cubicSpline) :: phi |
| 81 |
end type EAMtype |
| 82 |
|
| 83 |
!! Arrays for derivatives used in force calculation |
| 84 |
real( kind = dp), dimension(:), allocatable :: frho |
| 85 |
real( kind = dp), dimension(:), allocatable :: rho |
| 86 |
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
| 87 |
|
| 88 |
!! Arrays for MPI storage |
| 89 |
#ifdef IS_MPI |
| 90 |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
| 91 |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
| 92 |
real( kind = dp),save, dimension(:), allocatable :: frho_row |
| 93 |
real( kind = dp),save, dimension(:), allocatable :: frho_col |
| 94 |
real( kind = dp),save, dimension(:), allocatable :: rho_row |
| 95 |
real( kind = dp),save, dimension(:), allocatable :: rho_col |
| 96 |
real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
| 97 |
#endif |
| 98 |
|
| 99 |
type, private :: EAMTypeList |
| 100 |
integer :: n_eam_types = 0 |
| 101 |
integer :: currentAddition = 0 |
| 102 |
|
| 103 |
type (EAMtype), pointer :: EAMParams(:) => null() |
| 104 |
integer, pointer :: atidToEAMType(:) => null() |
| 105 |
end type EAMTypeList |
| 106 |
|
| 107 |
type (eamTypeList), save :: EAMList |
| 108 |
|
| 109 |
!! standard eam stuff |
| 110 |
|
| 111 |
|
| 112 |
public :: init_EAM_FF |
| 113 |
public :: setCutoffEAM |
| 114 |
public :: do_eam_pair |
| 115 |
public :: newEAMtype |
| 116 |
public :: calc_eam_prepair_rho |
| 117 |
public :: calc_eam_preforce_Frho |
| 118 |
public :: clean_EAM |
| 119 |
public :: destroyEAMTypes |
| 120 |
public :: getEAMCut |
| 121 |
|
| 122 |
contains |
| 123 |
|
| 124 |
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
| 125 |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, c_ident, status) |
| 126 |
real (kind = dp ) :: lattice_constant |
| 127 |
integer :: eam_nrho |
| 128 |
real (kind = dp ) :: eam_drho |
| 129 |
integer :: eam_nr |
| 130 |
real (kind = dp ) :: eam_dr |
| 131 |
real (kind = dp ) :: rcut |
| 132 |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r, rvals |
| 133 |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r, eam_phi_r |
| 134 |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho, rhovals |
| 135 |
integer :: c_ident |
| 136 |
integer :: status |
| 137 |
|
| 138 |
integer :: nAtypes,nEAMTypes,myATID |
| 139 |
integer :: maxVals |
| 140 |
integer :: alloc_stat |
| 141 |
integer :: current, j |
| 142 |
integer,pointer :: Matchlist(:) => null() |
| 143 |
|
| 144 |
status = 0 |
| 145 |
|
| 146 |
!! Assume that atypes has already been set and get the total number of types in atypes |
| 147 |
!! Also assume that every member of atypes is a EAM model. |
| 148 |
|
| 149 |
! check to see if this is the first time into |
| 150 |
if (.not.associated(EAMList%EAMParams)) then |
| 151 |
call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList) |
| 152 |
EAMList%n_eam_types = nEAMtypes |
| 153 |
allocate(EAMList%EAMParams(nEAMTypes)) |
| 154 |
nAtypes = getSize(atypes) |
| 155 |
allocate(EAMList%atidToEAMType(nAtypes)) |
| 156 |
end if |
| 157 |
|
| 158 |
EAMList%currentAddition = EAMList%currentAddition + 1 |
| 159 |
current = EAMList%currentAddition |
| 160 |
|
| 161 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 162 |
EAMList%atidToEAMType(myATID) = current |
| 163 |
|
| 164 |
EAMList%EAMParams(current)%eam_atype = c_ident |
| 165 |
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
| 166 |
EAMList%EAMParams(current)%eam_rcut = rcut |
| 167 |
|
| 168 |
! Build array of r values |
| 169 |
do j = 1, eam_nr |
| 170 |
rvals(j) = real(j-1,kind=dp) * eam_dr |
| 171 |
end do |
| 172 |
|
| 173 |
! Build array of rho values |
| 174 |
do j = 1, eam_nrho |
| 175 |
rhovals(j) = real(j-1,kind=dp) * eam_drho |
| 176 |
end do |
| 177 |
|
| 178 |
! convert from eV to kcal / mol: |
| 179 |
do j = 1, eam_nrho |
| 180 |
eam_F_rho(j) = eam_F_rho(j) * 23.06054E0_DP |
| 181 |
end do |
| 182 |
|
| 183 |
! precompute the pair potential and get it into kcal / mol: |
| 184 |
eam_phi_r(1) = 0.0E0_DP |
| 185 |
do j = 2, eam_nr |
| 186 |
eam_phi_r(j) = 331.999296E0_DP * (eam_Z_r(j)**2) / rvals(j) |
| 187 |
enddo |
| 188 |
|
| 189 |
call newSpline(EAMList%EAMParams(current)%rho, rvals, eam_rho_r, .true.) |
| 190 |
call newSpline(EAMList%EAMParams(current)%Z, rvals, eam_Z_r, .true.) |
| 191 |
call newSpline(EAMList%EAMParams(current)%F, rhovals, eam_F_rho, .true.) |
| 192 |
call newSpline(EAMList%EAMParams(current)%phi, rvals, eam_phi_r, .true.) |
| 193 |
end subroutine newEAMtype |
| 194 |
|
| 195 |
|
| 196 |
! kills all eam types entered and sets simulation to uninitalized |
| 197 |
subroutine destroyEAMtypes() |
| 198 |
integer :: i |
| 199 |
type(EAMType), pointer :: tempEAMType=>null() |
| 200 |
|
| 201 |
do i = 1, EAMList%n_eam_types |
| 202 |
tempEAMType => eamList%EAMParams(i) |
| 203 |
call deallocate_EAMType(tempEAMType) |
| 204 |
end do |
| 205 |
if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams) |
| 206 |
eamList%EAMParams => null() |
| 207 |
|
| 208 |
eamList%n_eam_types = 0 |
| 209 |
eamList%currentAddition = 0 |
| 210 |
end subroutine destroyEAMtypes |
| 211 |
|
| 212 |
function getEAMCut(atomID) result(cutValue) |
| 213 |
integer, intent(in) :: atomID |
| 214 |
integer :: eamID |
| 215 |
real(kind=dp) :: cutValue |
| 216 |
|
| 217 |
eamID = EAMList%atidToEAMType(atomID) |
| 218 |
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
| 219 |
end function getEAMCut |
| 220 |
|
| 221 |
subroutine init_EAM_FF(status) |
| 222 |
integer :: status |
| 223 |
integer :: i,j |
| 224 |
real(kind=dp) :: current_rcut_max |
| 225 |
#ifdef IS_MPI |
| 226 |
integer :: nAtomsInRow |
| 227 |
integer :: nAtomsInCol |
| 228 |
#endif |
| 229 |
integer :: alloc_stat |
| 230 |
integer :: number_r, number_rho |
| 231 |
|
| 232 |
status = 0 |
| 233 |
if (EAMList%currentAddition == 0) then |
| 234 |
call handleError("init_EAM_FF","No members in EAMList") |
| 235 |
status = -1 |
| 236 |
return |
| 237 |
end if |
| 238 |
|
| 239 |
!! Allocate arrays for force calculation |
| 240 |
|
| 241 |
#ifdef IS_MPI |
| 242 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 243 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 244 |
#endif |
| 245 |
|
| 246 |
if (allocated(frho)) deallocate(frho) |
| 247 |
allocate(frho(nlocal),stat=alloc_stat) |
| 248 |
if (alloc_stat /= 0) then |
| 249 |
status = -1 |
| 250 |
return |
| 251 |
end if |
| 252 |
|
| 253 |
if (allocated(rho)) deallocate(rho) |
| 254 |
allocate(rho(nlocal),stat=alloc_stat) |
| 255 |
if (alloc_stat /= 0) then |
| 256 |
status = -1 |
| 257 |
return |
| 258 |
end if |
| 259 |
|
| 260 |
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
| 261 |
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
| 262 |
if (alloc_stat /= 0) then |
| 263 |
status = -1 |
| 264 |
return |
| 265 |
end if |
| 266 |
|
| 267 |
#ifdef IS_MPI |
| 268 |
|
| 269 |
if (allocated(rho_tmp)) deallocate(rho_tmp) |
| 270 |
allocate(rho_tmp(nlocal),stat=alloc_stat) |
| 271 |
if (alloc_stat /= 0) then |
| 272 |
status = -1 |
| 273 |
return |
| 274 |
end if |
| 275 |
|
| 276 |
if (allocated(frho_row)) deallocate(frho_row) |
| 277 |
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
| 278 |
if (alloc_stat /= 0) then |
| 279 |
status = -1 |
| 280 |
return |
| 281 |
end if |
| 282 |
if (allocated(rho_row)) deallocate(rho_row) |
| 283 |
allocate(rho_row(nAtomsInRow),stat=alloc_stat) |
| 284 |
if (alloc_stat /= 0) then |
| 285 |
status = -1 |
| 286 |
return |
| 287 |
end if |
| 288 |
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
| 289 |
allocate(dfrhodrho_row(nAtomsInRow),stat=alloc_stat) |
| 290 |
if (alloc_stat /= 0) then |
| 291 |
status = -1 |
| 292 |
return |
| 293 |
end if |
| 294 |
|
| 295 |
! Now do column arrays |
| 296 |
|
| 297 |
if (allocated(frho_col)) deallocate(frho_col) |
| 298 |
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
| 299 |
if (alloc_stat /= 0) then |
| 300 |
status = -1 |
| 301 |
return |
| 302 |
end if |
| 303 |
if (allocated(rho_col)) deallocate(rho_col) |
| 304 |
allocate(rho_col(nAtomsInCol),stat=alloc_stat) |
| 305 |
if (alloc_stat /= 0) then |
| 306 |
status = -1 |
| 307 |
return |
| 308 |
end if |
| 309 |
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
| 310 |
allocate(dfrhodrho_col(nAtomsInCol),stat=alloc_stat) |
| 311 |
if (alloc_stat /= 0) then |
| 312 |
status = -1 |
| 313 |
return |
| 314 |
end if |
| 315 |
|
| 316 |
#endif |
| 317 |
|
| 318 |
end subroutine init_EAM_FF |
| 319 |
|
| 320 |
subroutine setCutoffEAM(rcut) |
| 321 |
real(kind=dp) :: rcut |
| 322 |
EAM_rcut = rcut |
| 323 |
end subroutine setCutoffEAM |
| 324 |
|
| 325 |
subroutine clean_EAM() |
| 326 |
|
| 327 |
! clean non-IS_MPI first |
| 328 |
frho = 0.0_dp |
| 329 |
rho = 0.0_dp |
| 330 |
dfrhodrho = 0.0_dp |
| 331 |
! clean MPI if needed |
| 332 |
#ifdef IS_MPI |
| 333 |
frho_row = 0.0_dp |
| 334 |
frho_col = 0.0_dp |
| 335 |
rho_row = 0.0_dp |
| 336 |
rho_col = 0.0_dp |
| 337 |
rho_tmp = 0.0_dp |
| 338 |
dfrhodrho_row = 0.0_dp |
| 339 |
dfrhodrho_col = 0.0_dp |
| 340 |
#endif |
| 341 |
end subroutine clean_EAM |
| 342 |
|
| 343 |
subroutine deallocate_EAMType(thisEAMType) |
| 344 |
type (EAMtype), pointer :: thisEAMType |
| 345 |
|
| 346 |
call deleteSpline(thisEAMType%F) |
| 347 |
call deleteSpline(thisEAMType%rho) |
| 348 |
call deleteSpline(thisEAMType%phi) |
| 349 |
call deleteSpline(thisEAMType%Z) |
| 350 |
|
| 351 |
end subroutine deallocate_EAMType |
| 352 |
|
| 353 |
!! Calculates rho_r |
| 354 |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
| 355 |
integer :: atom1, atom2 |
| 356 |
real(kind = dp), dimension(3) :: d |
| 357 |
real(kind = dp), intent(inout) :: r |
| 358 |
real(kind = dp), intent(inout) :: rijsq |
| 359 |
! value of electron density rho do to atom i at atom j |
| 360 |
real(kind = dp) :: rho_i_at_j |
| 361 |
! value of electron density rho do to atom j at atom i |
| 362 |
real(kind = dp) :: rho_j_at_i |
| 363 |
integer :: eam_err |
| 364 |
|
| 365 |
integer :: atid1, atid2 ! Global atid |
| 366 |
integer :: myid_atom1 ! EAM atid |
| 367 |
integer :: myid_atom2 |
| 368 |
|
| 369 |
! check to see if we need to be cleaned at the start of a force loop |
| 370 |
|
| 371 |
#ifdef IS_MPI |
| 372 |
Atid1 = Atid_row(Atom1) |
| 373 |
Atid2 = Atid_col(Atom2) |
| 374 |
#else |
| 375 |
Atid1 = Atid(Atom1) |
| 376 |
Atid2 = Atid(Atom2) |
| 377 |
#endif |
| 378 |
|
| 379 |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
| 380 |
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
| 381 |
|
| 382 |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
| 383 |
|
| 384 |
call lookupUniformSpline(EAMList%EAMParams(myid_atom1)%rho, r, & |
| 385 |
rho_i_at_j) |
| 386 |
|
| 387 |
#ifdef IS_MPI |
| 388 |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
| 389 |
#else |
| 390 |
rho(atom2) = rho(atom2) + rho_i_at_j |
| 391 |
#endif |
| 392 |
endif |
| 393 |
|
| 394 |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
| 395 |
|
| 396 |
call lookupUniformSpline(EAMList%EAMParams(myid_atom2)%rho, r, & |
| 397 |
rho_j_at_i) |
| 398 |
|
| 399 |
#ifdef IS_MPI |
| 400 |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
| 401 |
#else |
| 402 |
rho(atom1) = rho(atom1) + rho_j_at_i |
| 403 |
#endif |
| 404 |
endif |
| 405 |
end subroutine calc_eam_prepair_rho |
| 406 |
|
| 407 |
|
| 408 |
!! Calculate the functional F(rho) for all local atoms |
| 409 |
subroutine calc_eam_preforce_Frho(nlocal, pot) |
| 410 |
integer :: nlocal |
| 411 |
real(kind=dp) :: pot |
| 412 |
integer :: i, j |
| 413 |
integer :: atom |
| 414 |
real(kind=dp) :: U,U1 |
| 415 |
integer :: atype1 |
| 416 |
integer :: me, atid1 |
| 417 |
|
| 418 |
cleanme = .true. |
| 419 |
!! Scatter the electron density from pre-pair calculation back to |
| 420 |
!! local atoms |
| 421 |
#ifdef IS_MPI |
| 422 |
call scatter(rho_row,rho,plan_atom_row,eam_err) |
| 423 |
if (eam_err /= 0 ) then |
| 424 |
write(errMsg,*) " Error scattering rho_row into rho" |
| 425 |
call handleError(RoutineName,errMesg) |
| 426 |
endif |
| 427 |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
| 428 |
if (eam_err /= 0 ) then |
| 429 |
write(errMsg,*) " Error scattering rho_col into rho" |
| 430 |
call handleError(RoutineName,errMesg) |
| 431 |
endif |
| 432 |
|
| 433 |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
| 434 |
#endif |
| 435 |
|
| 436 |
!! Calculate F(rho) and derivative |
| 437 |
do atom = 1, nlocal |
| 438 |
atid1 = atid(atom) |
| 439 |
me = eamList%atidToEAMtype(atid1) |
| 440 |
|
| 441 |
call lookupUniformSpline1d(EAMList%EAMParams(me)%F, rho(atom), & |
| 442 |
u, u1) |
| 443 |
|
| 444 |
frho(atom) = u |
| 445 |
dfrhodrho(atom) = u1 |
| 446 |
pot = pot + u |
| 447 |
|
| 448 |
enddo |
| 449 |
|
| 450 |
#ifdef IS_MPI |
| 451 |
!! communicate f(rho) and derivatives back into row and column arrays |
| 452 |
call gather(frho,frho_row,plan_atom_row, eam_err) |
| 453 |
if (eam_err /= 0) then |
| 454 |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
| 455 |
endif |
| 456 |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
| 457 |
if (eam_err /= 0) then |
| 458 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
| 459 |
endif |
| 460 |
call gather(frho,frho_col,plan_atom_col, eam_err) |
| 461 |
if (eam_err /= 0) then |
| 462 |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
| 463 |
endif |
| 464 |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
| 465 |
if (eam_err /= 0) then |
| 466 |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 467 |
endif |
| 468 |
#endif |
| 469 |
|
| 470 |
|
| 471 |
end subroutine calc_eam_preforce_Frho |
| 472 |
|
| 473 |
!! Does EAM pairwise Force calculation. |
| 474 |
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 475 |
pot, f, do_pot) |
| 476 |
!Arguments |
| 477 |
integer, intent(in) :: atom1, atom2 |
| 478 |
real( kind = dp ), intent(in) :: rij, r2 |
| 479 |
real( kind = dp ) :: pot, sw, vpair |
| 480 |
real( kind = dp ), dimension(3,nLocal) :: f |
| 481 |
real( kind = dp ), intent(in), dimension(3) :: d |
| 482 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 483 |
|
| 484 |
logical, intent(in) :: do_pot |
| 485 |
|
| 486 |
real( kind = dp ) :: drdx, drdy, drdz |
| 487 |
real( kind = dp ) :: phab, pha, dvpdr |
| 488 |
real( kind = dp ) :: rha, drha, dpha |
| 489 |
real( kind = dp ) :: rhb, drhb, dphb |
| 490 |
real( kind = dp ) :: dudr |
| 491 |
real( kind = dp ) :: rci, rcj |
| 492 |
real( kind = dp ) :: drhoidr, drhojdr |
| 493 |
real( kind = dp ) :: Fx, Fy, Fz |
| 494 |
real( kind = dp ) :: r, phb |
| 495 |
|
| 496 |
integer :: id1, id2 |
| 497 |
integer :: mytype_atom1 |
| 498 |
integer :: mytype_atom2 |
| 499 |
integer :: atid1, atid2 |
| 500 |
|
| 501 |
phab = 0.0E0_DP |
| 502 |
dvpdr = 0.0E0_DP |
| 503 |
|
| 504 |
if (rij .lt. EAM_rcut) then |
| 505 |
|
| 506 |
#ifdef IS_MPI |
| 507 |
atid1 = atid_row(atom1) |
| 508 |
atid2 = atid_col(atom2) |
| 509 |
#else |
| 510 |
atid1 = atid(atom1) |
| 511 |
atid2 = atid(atom2) |
| 512 |
#endif |
| 513 |
|
| 514 |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
| 515 |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
| 516 |
|
| 517 |
|
| 518 |
! get cutoff for atom 1 |
| 519 |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 520 |
! get type specific cutoff for atom 2 |
| 521 |
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
| 522 |
|
| 523 |
drdx = d(1)/rij |
| 524 |
drdy = d(2)/rij |
| 525 |
drdz = d(3)/rij |
| 526 |
|
| 527 |
if (rij.lt.rci) then |
| 528 |
|
| 529 |
! Calculate rho and drho for atom1 |
| 530 |
|
| 531 |
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom1)%rho, & |
| 532 |
rij, rha, drha) |
| 533 |
|
| 534 |
! Calculate Phi(r) for atom1. |
| 535 |
|
| 536 |
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom1)%phi, & |
| 537 |
rij, pha, dpha) |
| 538 |
|
| 539 |
endif |
| 540 |
|
| 541 |
if (rij.lt.rcj) then |
| 542 |
|
| 543 |
! Calculate rho and drho for atom2 |
| 544 |
|
| 545 |
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom2)%rho, & |
| 546 |
rij, rhb, drhb) |
| 547 |
|
| 548 |
! Calculate Phi(r) for atom2. |
| 549 |
|
| 550 |
call lookupUniformSpline1d(EAMList%EAMParams(mytype_atom2)%phi, & |
| 551 |
rij, phb, dphb) |
| 552 |
|
| 553 |
endif |
| 554 |
|
| 555 |
if (rij.lt.rci) then |
| 556 |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 557 |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 558 |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 559 |
endif |
| 560 |
|
| 561 |
if (rij.lt.rcj) then |
| 562 |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 563 |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 564 |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 565 |
endif |
| 566 |
|
| 567 |
drhoidr = drha |
| 568 |
drhojdr = drhb |
| 569 |
|
| 570 |
#ifdef IS_MPI |
| 571 |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
| 572 |
+ dvpdr |
| 573 |
|
| 574 |
#else |
| 575 |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
| 576 |
+ dvpdr |
| 577 |
#endif |
| 578 |
|
| 579 |
fx = dudr * drdx |
| 580 |
fy = dudr * drdy |
| 581 |
fz = dudr * drdz |
| 582 |
|
| 583 |
|
| 584 |
#ifdef IS_MPI |
| 585 |
if (do_pot) then |
| 586 |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
| 587 |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
| 588 |
end if |
| 589 |
|
| 590 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 591 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 592 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 593 |
|
| 594 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 595 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 596 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 597 |
#else |
| 598 |
|
| 599 |
if(do_pot) then |
| 600 |
pot = pot + phab |
| 601 |
end if |
| 602 |
|
| 603 |
f(1,atom1) = f(1,atom1) + fx |
| 604 |
f(2,atom1) = f(2,atom1) + fy |
| 605 |
f(3,atom1) = f(3,atom1) + fz |
| 606 |
|
| 607 |
f(1,atom2) = f(1,atom2) - fx |
| 608 |
f(2,atom2) = f(2,atom2) - fy |
| 609 |
f(3,atom2) = f(3,atom2) - fz |
| 610 |
#endif |
| 611 |
|
| 612 |
vpair = vpair + phab |
| 613 |
|
| 614 |
#ifdef IS_MPI |
| 615 |
id1 = AtomRowToGlobal(atom1) |
| 616 |
id2 = AtomColToGlobal(atom2) |
| 617 |
#else |
| 618 |
id1 = atom1 |
| 619 |
id2 = atom2 |
| 620 |
#endif |
| 621 |
|
| 622 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 623 |
|
| 624 |
fpair(1) = fpair(1) + fx |
| 625 |
fpair(2) = fpair(2) + fy |
| 626 |
fpair(3) = fpair(3) + fz |
| 627 |
|
| 628 |
endif |
| 629 |
endif |
| 630 |
end subroutine do_eam_pair |
| 631 |
|
| 632 |
end module eam |
