| 1 |
!! |
| 2 |
!! Copyright (c) 2005, 2009 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. Redistributions of source code must retain the above copyright |
| 10 |
!! notice, this list of conditions and the following disclaimer. |
| 11 |
!! |
| 12 |
!! 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
!! notice, this list of conditions and the following disclaimer in the |
| 14 |
!! documentation and/or other materials provided with the |
| 15 |
!! distribution. |
| 16 |
!! |
| 17 |
!! This software is provided "AS IS," without a warranty of any |
| 18 |
!! kind. All express or implied conditions, representations and |
| 19 |
!! warranties, including any implied warranty of merchantability, |
| 20 |
!! fitness for a particular purpose or non-infringement, are hereby |
| 21 |
!! excluded. The University of Notre Dame and its licensors shall not |
| 22 |
!! be liable for any damages suffered by licensee as a result of |
| 23 |
!! using, modifying or distributing the software or its |
| 24 |
!! derivatives. In no event will the University of Notre Dame or its |
| 25 |
!! licensors be liable for any lost revenue, profit or data, or for |
| 26 |
!! direct, indirect, special, consequential, incidental or punitive |
| 27 |
!! damages, however caused and regardless of the theory of liability, |
| 28 |
!! arising out of the use of or inability to use software, even if the |
| 29 |
!! University of Notre Dame has been advised of the possibility of |
| 30 |
!! such damages. |
| 31 |
!! |
| 32 |
!! SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
!! research, please cite the appropriate papers when you publish your |
| 34 |
!! work. Good starting points are: |
| 35 |
!! |
| 36 |
!! [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
!! [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
!! [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
!! [4] Vardeman & Gezelter, in progress (2009). |
| 40 |
!! |
| 41 |
module eam |
| 42 |
use definitions |
| 43 |
use simulation |
| 44 |
use force_globals |
| 45 |
use status |
| 46 |
use atype_module |
| 47 |
use vector_class |
| 48 |
use interpolation |
| 49 |
implicit none |
| 50 |
PRIVATE |
| 51 |
#define __FORTRAN90 |
| 52 |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 53 |
|
| 54 |
logical, save :: EAM_FF_initialized = .false. |
| 55 |
integer, save :: EAM_Mixing_Policy |
| 56 |
real(kind = dp), save :: EAM_rcut |
| 57 |
logical, save :: haveRcut = .false. |
| 58 |
|
| 59 |
character(len = statusMsgSize) :: errMesg |
| 60 |
integer :: eam_err |
| 61 |
|
| 62 |
character(len = 200) :: errMsg |
| 63 |
character(len=*), parameter :: RoutineName = "EAM MODULE" |
| 64 |
!! Logical that determines if eam arrays should be zeroed |
| 65 |
logical :: cleanme = .true. |
| 66 |
|
| 67 |
type, private :: EAMtype |
| 68 |
integer :: eam_atype |
| 69 |
real( kind = DP ) :: eam_lattice |
| 70 |
real( kind = DP ) :: eam_rcut |
| 71 |
integer :: eam_atype_map |
| 72 |
type(cubicSpline) :: rho |
| 73 |
type(cubicSpline) :: Z |
| 74 |
type(cubicSpline) :: F |
| 75 |
type(cubicSpline) :: phi |
| 76 |
end type EAMtype |
| 77 |
|
| 78 |
|
| 79 |
type, private :: EAMTypeList |
| 80 |
integer :: n_eam_types = 0 |
| 81 |
integer :: currentAddition = 0 |
| 82 |
|
| 83 |
type (EAMtype), pointer :: EAMParams(:) => null() |
| 84 |
integer, pointer :: atidToEAMType(:) => null() |
| 85 |
end type EAMTypeList |
| 86 |
|
| 87 |
type (eamTypeList), save :: EAMList |
| 88 |
|
| 89 |
!! standard eam stuff |
| 90 |
|
| 91 |
|
| 92 |
public :: setCutoffEAM |
| 93 |
public :: do_eam_pair |
| 94 |
public :: newEAMtype |
| 95 |
public :: calc_eam_prepair_rho |
| 96 |
public :: calc_eam_preforce_Frho |
| 97 |
public :: destroyEAMTypes |
| 98 |
public :: getEAMCut |
| 99 |
public :: lookupEAMSpline |
| 100 |
public :: lookupEAMSpline1d |
| 101 |
|
| 102 |
contains |
| 103 |
|
| 104 |
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
| 105 |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, c_ident, status) |
| 106 |
real (kind = dp ) :: lattice_constant |
| 107 |
integer :: eam_nrho |
| 108 |
real (kind = dp ) :: eam_drho |
| 109 |
integer :: eam_nr |
| 110 |
real (kind = dp ) :: eam_dr |
| 111 |
real (kind = dp ) :: rcut |
| 112 |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r, rvals |
| 113 |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r, eam_phi_r |
| 114 |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho, rhovals |
| 115 |
integer :: c_ident |
| 116 |
integer :: status |
| 117 |
|
| 118 |
integer :: nAtypes,nEAMTypes,myATID |
| 119 |
integer :: maxVals |
| 120 |
integer :: alloc_stat |
| 121 |
integer :: current, j |
| 122 |
integer,pointer :: Matchlist(:) => null() |
| 123 |
|
| 124 |
status = 0 |
| 125 |
|
| 126 |
!! Assume that atypes has already been set and get the total number of types in atypes |
| 127 |
!! Also assume that every member of atypes is a EAM model. |
| 128 |
|
| 129 |
! check to see if this is the first time into |
| 130 |
if (.not.associated(EAMList%EAMParams)) then |
| 131 |
call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList) |
| 132 |
EAMList%n_eam_types = nEAMtypes |
| 133 |
allocate(EAMList%EAMParams(nEAMTypes)) |
| 134 |
nAtypes = getSize(atypes) |
| 135 |
allocate(EAMList%atidToEAMType(nAtypes)) |
| 136 |
end if |
| 137 |
|
| 138 |
EAMList%currentAddition = EAMList%currentAddition + 1 |
| 139 |
current = EAMList%currentAddition |
| 140 |
|
| 141 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 142 |
EAMList%atidToEAMType(myATID) = current |
| 143 |
|
| 144 |
EAMList%EAMParams(current)%eam_atype = c_ident |
| 145 |
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
| 146 |
EAMList%EAMParams(current)%eam_rcut = rcut |
| 147 |
|
| 148 |
! Build array of r values |
| 149 |
do j = 1, eam_nr |
| 150 |
rvals(j) = real(j-1,kind=dp) * eam_dr |
| 151 |
end do |
| 152 |
|
| 153 |
! Build array of rho values |
| 154 |
do j = 1, eam_nrho |
| 155 |
rhovals(j) = real(j-1,kind=dp) * eam_drho |
| 156 |
end do |
| 157 |
|
| 158 |
! convert from eV to kcal / mol: |
| 159 |
do j = 1, eam_nrho |
| 160 |
eam_F_rho(j) = eam_F_rho(j) * 23.06054E0_DP |
| 161 |
end do |
| 162 |
|
| 163 |
! precompute the pair potential and get it into kcal / mol: |
| 164 |
eam_phi_r(1) = 0.0E0_DP |
| 165 |
do j = 2, eam_nr |
| 166 |
eam_phi_r(j) = 331.999296E0_DP * (eam_Z_r(j)**2) / rvals(j) |
| 167 |
enddo |
| 168 |
|
| 169 |
call newSpline(EAMList%EAMParams(current)%rho, rvals, eam_rho_r, .true.) |
| 170 |
call newSpline(EAMList%EAMParams(current)%Z, rvals, eam_Z_r, .true.) |
| 171 |
call newSpline(EAMList%EAMParams(current)%F, rhovals, eam_F_rho, .true.) |
| 172 |
call newSpline(EAMList%EAMParams(current)%phi, rvals, eam_phi_r, .true.) |
| 173 |
end subroutine newEAMtype |
| 174 |
|
| 175 |
|
| 176 |
! kills all eam types entered and sets simulation to uninitalized |
| 177 |
subroutine destroyEAMtypes() |
| 178 |
integer :: i |
| 179 |
type(EAMType), pointer :: tempEAMType=>null() |
| 180 |
|
| 181 |
do i = 1, EAMList%n_eam_types |
| 182 |
tempEAMType => eamList%EAMParams(i) |
| 183 |
call deallocate_EAMType(tempEAMType) |
| 184 |
end do |
| 185 |
if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams) |
| 186 |
eamList%EAMParams => null() |
| 187 |
|
| 188 |
eamList%n_eam_types = 0 |
| 189 |
eamList%currentAddition = 0 |
| 190 |
end subroutine destroyEAMtypes |
| 191 |
|
| 192 |
function getEAMCut(atomID) result(cutValue) |
| 193 |
integer, intent(in) :: atomID |
| 194 |
integer :: eamID |
| 195 |
real(kind=dp) :: cutValue |
| 196 |
|
| 197 |
eamID = EAMList%atidToEAMType(atomID) |
| 198 |
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
| 199 |
end function getEAMCut |
| 200 |
|
| 201 |
|
| 202 |
subroutine setCutoffEAM(rcut) |
| 203 |
real(kind=dp) :: rcut |
| 204 |
EAM_rcut = rcut |
| 205 |
end subroutine setCutoffEAM |
| 206 |
|
| 207 |
|
| 208 |
subroutine deallocate_EAMType(thisEAMType) |
| 209 |
type (EAMtype), pointer :: thisEAMType |
| 210 |
|
| 211 |
call deleteSpline(thisEAMType%F) |
| 212 |
call deleteSpline(thisEAMType%rho) |
| 213 |
call deleteSpline(thisEAMType%phi) |
| 214 |
call deleteSpline(thisEAMType%Z) |
| 215 |
|
| 216 |
end subroutine deallocate_EAMType |
| 217 |
|
| 218 |
!! Calculates rho_r |
| 219 |
subroutine calc_eam_prepair_rho(atid1, atid2, d, r, rijsq, rho_i_at_j, rho_j_at_i) |
| 220 |
integer :: Atid1, Atid2 |
| 221 |
real(kind = dp), dimension(3) :: d |
| 222 |
real(kind = dp), intent(inout) :: r |
| 223 |
real(kind = dp), intent(inout) :: rijsq |
| 224 |
! value of electron density rho do to atom i at atom j |
| 225 |
real(kind = dp), intent(inout) :: rho_i_at_j |
| 226 |
! value of electron density rho do to atom j at atom i |
| 227 |
real(kind = dp), intent(inout) :: rho_j_at_i |
| 228 |
real(kind = dp) :: rci, rcj |
| 229 |
integer :: eam_err |
| 230 |
|
| 231 |
integer :: myid_atom1 ! EAM atid |
| 232 |
integer :: myid_atom2 |
| 233 |
|
| 234 |
! check to see if we need to be cleaned at the start of a force loop |
| 235 |
|
| 236 |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
| 237 |
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
| 238 |
|
| 239 |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
| 240 |
|
| 241 |
! get cutoff for atom 1 |
| 242 |
rci = EAMList%EAMParams(myid_atom1)%eam_rcut |
| 243 |
! get type specific cutoff for atom 2 |
| 244 |
rcj = EAMList%EAMParams(myid_atom2)%eam_rcut |
| 245 |
|
| 246 |
if (r.lt.rci) then |
| 247 |
call lookupEAMSpline(EAMList%EAMParams(myid_atom1)%rho, r, & |
| 248 |
rho_i_at_j) |
| 249 |
endif |
| 250 |
|
| 251 |
if (r.lt.rcj) then |
| 252 |
call lookupEAMSpline(EAMList%EAMParams(myid_atom2)%rho, r, & |
| 253 |
rho_j_at_i) |
| 254 |
endif |
| 255 |
endif |
| 256 |
end subroutine calc_eam_prepair_rho |
| 257 |
|
| 258 |
|
| 259 |
!! Calculate the functional F(rho) for all local atoms |
| 260 |
subroutine calc_eam_preforce_Frho(nlocal, pot, particle_pot) |
| 261 |
integer :: nlocal |
| 262 |
real(kind=dp) :: pot |
| 263 |
integer :: i, j |
| 264 |
integer :: atom |
| 265 |
real(kind=dp) :: U,U1 |
| 266 |
real( kind = dp ), dimension(nlocal) :: particle_pot |
| 267 |
integer :: atype1 |
| 268 |
integer :: me, atid1 |
| 269 |
|
| 270 |
! cleanme = .true. |
| 271 |
!! Calculate F(rho) and derivative |
| 272 |
do atom = 1, nlocal |
| 273 |
atid1 = atid(atom) |
| 274 |
me = eamList%atidToEAMtype(atid1) |
| 275 |
|
| 276 |
call lookupEAMSpline1d(EAMList%EAMParams(me)%F, rho(atom), & |
| 277 |
u, u1) |
| 278 |
|
| 279 |
frho(atom) = u |
| 280 |
dfrhodrho(atom) = u1 |
| 281 |
pot = pot + u |
| 282 |
particle_pot(atom) = particle_pot(atom) + u |
| 283 |
|
| 284 |
enddo |
| 285 |
|
| 286 |
end subroutine calc_eam_preforce_Frho |
| 287 |
|
| 288 |
!! Does EAM pairwise Force calculation. |
| 289 |
subroutine do_eam_pair(atid1, atid2, d, rij, r2, sw, vpair, & |
| 290 |
fpair, pot, f1, rho_i, rho_j, dfrhodrho_i, dfrhodrho_j, & |
| 291 |
fshift_i, fshift_j) |
| 292 |
!Arguments |
| 293 |
integer, intent(in) :: atid1, atid2 |
| 294 |
real( kind = dp ), intent(in) :: rij, r2 |
| 295 |
real( kind = dp ) :: pot, sw, vpair |
| 296 |
real( kind = dp ), dimension(3) :: f1 |
| 297 |
real( kind = dp ), intent(in), dimension(3) :: d |
| 298 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 299 |
real( kind = dp ), intent(inout) :: dfrhodrho_i, dfrhodrho_j |
| 300 |
real( kind = dp ), intent(inout) :: rho_i, rho_j |
| 301 |
real( kind = dp ), intent(inout):: fshift_i, fshift_j |
| 302 |
|
| 303 |
real( kind = dp ) :: drdx, drdy, drdz |
| 304 |
real( kind = dp ) :: phab, pha, dvpdr |
| 305 |
real( kind = dp ) :: rha, drha, dpha |
| 306 |
real( kind = dp ) :: rhb, drhb, dphb |
| 307 |
real( kind = dp ) :: dudr |
| 308 |
real( kind = dp ) :: rci, rcj |
| 309 |
real( kind = dp ) :: drhoidr, drhojdr |
| 310 |
real( kind = dp ) :: Fx, Fy, Fz |
| 311 |
real( kind = dp ) :: r, phb |
| 312 |
real( kind = dp ) :: u1, u2 |
| 313 |
|
| 314 |
integer :: id1, id2 |
| 315 |
integer :: mytype_atom1 |
| 316 |
integer :: mytype_atom2 |
| 317 |
|
| 318 |
phab = 0.0E0_DP |
| 319 |
dvpdr = 0.0E0_DP |
| 320 |
|
| 321 |
if (rij .lt. EAM_rcut) then |
| 322 |
|
| 323 |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
| 324 |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
| 325 |
|
| 326 |
|
| 327 |
! get cutoff for atom 1 |
| 328 |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 329 |
! get type specific cutoff for atom 2 |
| 330 |
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
| 331 |
|
| 332 |
drdx = d(1)/rij |
| 333 |
drdy = d(2)/rij |
| 334 |
drdz = d(3)/rij |
| 335 |
|
| 336 |
if (rij.lt.rci) then |
| 337 |
|
| 338 |
! Calculate rho and drho for atom1 |
| 339 |
|
| 340 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%rho, & |
| 341 |
rij, rha, drha) |
| 342 |
|
| 343 |
! Calculate Phi(r) for atom1. |
| 344 |
|
| 345 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%phi, & |
| 346 |
rij, pha, dpha) |
| 347 |
|
| 348 |
endif |
| 349 |
|
| 350 |
if (rij.lt.rcj) then |
| 351 |
|
| 352 |
! Calculate rho and drho for atom2 |
| 353 |
|
| 354 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%rho, & |
| 355 |
rij, rhb, drhb) |
| 356 |
|
| 357 |
! Calculate Phi(r) for atom2. |
| 358 |
|
| 359 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%phi, & |
| 360 |
rij, phb, dphb) |
| 361 |
|
| 362 |
endif |
| 363 |
|
| 364 |
if (rij.lt.rci) then |
| 365 |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 366 |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 367 |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 368 |
endif |
| 369 |
|
| 370 |
if (rij.lt.rcj) then |
| 371 |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 372 |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 373 |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 374 |
endif |
| 375 |
|
| 376 |
drhoidr = drha |
| 377 |
drhojdr = drhb |
| 378 |
|
| 379 |
dudr = drhojdr*dfrhodrho_i + drhoidr*dfrhodrho_j + dvpdr |
| 380 |
|
| 381 |
|
| 382 |
fx = dudr * drdx |
| 383 |
fy = dudr * drdy |
| 384 |
fz = dudr * drdz |
| 385 |
|
| 386 |
! particle_pot is the difference between the full potential |
| 387 |
! and the full potential without the presence of a particular |
| 388 |
! particle (atom1). |
| 389 |
! |
| 390 |
! This reduces the density at other particle locations, so |
| 391 |
! we need to recompute the density at atom2 assuming atom1 |
| 392 |
! didn't contribute. This then requires recomputing the |
| 393 |
! density functional for atom2 as well. |
| 394 |
! |
| 395 |
! Most of the particle_pot heavy lifting comes from the |
| 396 |
! pair interaction, and will be handled by vpair. |
| 397 |
|
| 398 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%F, & |
| 399 |
rho_i-rhb, fshift_i, u1) |
| 400 |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%F, & |
| 401 |
rho_j-rha, fshift_j, u2) |
| 402 |
|
| 403 |
pot = pot + phab |
| 404 |
|
| 405 |
f1(1) = f1(1) + fx |
| 406 |
f1(2) = f1(2) + fy |
| 407 |
f1(3) = f1(3) + fz |
| 408 |
|
| 409 |
vpair = vpair + phab |
| 410 |
|
| 411 |
endif |
| 412 |
end subroutine do_eam_pair |
| 413 |
|
| 414 |
subroutine lookupEAMSpline(cs, xval, yval) |
| 415 |
|
| 416 |
implicit none |
| 417 |
|
| 418 |
type (cubicSpline), intent(in) :: cs |
| 419 |
real( kind = DP ), intent(in) :: xval |
| 420 |
real( kind = DP ), intent(out) :: yval |
| 421 |
real( kind = DP ) :: dx |
| 422 |
integer :: i, j |
| 423 |
! |
| 424 |
! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
| 425 |
! or is nearest to xval. |
| 426 |
|
| 427 |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
| 428 |
|
| 429 |
dx = xval - cs%x(j) |
| 430 |
yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
| 431 |
|
| 432 |
return |
| 433 |
end subroutine lookupEAMSpline |
| 434 |
|
| 435 |
subroutine lookupEAMSpline1d(cs, xval, yval, dydx) |
| 436 |
|
| 437 |
implicit none |
| 438 |
|
| 439 |
type (cubicSpline), intent(in) :: cs |
| 440 |
real( kind = DP ), intent(in) :: xval |
| 441 |
real( kind = DP ), intent(out) :: yval, dydx |
| 442 |
real( kind = DP ) :: dx |
| 443 |
integer :: i, j |
| 444 |
|
| 445 |
! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
| 446 |
! or is nearest to xval. |
| 447 |
|
| 448 |
|
| 449 |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
| 450 |
|
| 451 |
dx = xval - cs%x(j) |
| 452 |
yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
| 453 |
|
| 454 |
dydx = cs%b(j) + dx*(2.0d0 * cs%c(j) + 3.0d0 * dx * cs%d(j)) |
| 455 |
|
| 456 |
return |
| 457 |
end subroutine lookupEAMSpline1d |
| 458 |
|
| 459 |
end module eam |
