| 63 |
|
integer, save :: SC_Mixing_Policy |
| 64 |
|
real(kind = dp), save :: SC_rcut |
| 65 |
|
logical, save :: haveRcut = .false. |
| 66 |
< |
logical, save,:: haveMixingMap = .false. |
| 66 |
> |
logical, save :: haveMixingMap = .false. |
| 67 |
> |
logical, save :: useGeometricDistanceMixing = .false. |
| 68 |
|
|
| 69 |
+ |
|
| 70 |
+ |
|
| 71 |
+ |
|
| 72 |
|
character(len = statusMsgSize) :: errMesg |
| 73 |
< |
integer :: eam_err |
| 73 |
> |
integer :: sc_err |
| 74 |
|
|
| 75 |
|
character(len = 200) :: errMsg |
| 76 |
|
character(len=*), parameter :: RoutineName = "Sutton-Chen MODULE" |
| 86 |
|
real(kind=dp) :: n |
| 87 |
|
real(kind=dp) :: alpha |
| 88 |
|
real(kind=dp) :: epsilon |
| 89 |
+ |
real(kind=dp) :: sc_rcut |
| 90 |
|
end type SCtype |
| 91 |
|
|
| 92 |
|
|
| 94 |
|
real( kind = dp), dimension(:), allocatable :: rho |
| 95 |
|
real( kind = dp), dimension(:), allocatable :: frho |
| 96 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
| 92 |
– |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
| 97 |
|
|
| 98 |
|
|
| 99 |
+ |
|
| 100 |
|
!! Arrays for MPI storage |
| 101 |
|
#ifdef IS_MPI |
| 102 |
|
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
| 106 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_row |
| 107 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_col |
| 108 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
| 104 |
– |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col |
| 105 |
– |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
| 109 |
|
#endif |
| 110 |
|
|
| 111 |
|
type, private :: SCTypeList |
| 124 |
|
type :: MixParameters |
| 125 |
|
real(kind=DP) :: alpha |
| 126 |
|
real(kind=DP) :: epsilon |
| 127 |
< |
real(kind=dp) :: sigma6 |
| 127 |
> |
real(kind=DP) :: m |
| 128 |
> |
real(Kind=DP) :: n |
| 129 |
> |
real(kind=DP) :: vpair_pot |
| 130 |
|
real(kind=dp) :: rCut |
| 126 |
– |
real(kind=dp) :: vpair_pot |
| 131 |
|
logical :: rCutWasSet = .false. |
| 132 |
< |
logical :: shiftedPot |
| 129 |
< |
logical :: isSoftCore = .false. |
| 132 |
> |
|
| 133 |
|
end type MixParameters |
| 134 |
|
|
| 135 |
|
type(MixParameters), dimension(:,:), allocatable :: MixingMap |
| 136 |
|
|
| 137 |
|
|
| 138 |
|
|
| 136 |
– |
public :: init_SC_FF |
| 139 |
|
public :: setCutoffSC |
| 140 |
|
public :: do_SC_pair |
| 141 |
|
public :: newSCtype |
| 142 |
|
public :: calc_SC_prepair_rho |
| 143 |
+ |
public :: calc_SC_preforce_Frho |
| 144 |
|
public :: clean_SC |
| 145 |
|
public :: destroySCtypes |
| 146 |
|
public :: getSCCut |
| 147 |
< |
public :: setSCDefaultCutoff |
| 148 |
< |
public :: setSCUniformCutoff |
| 147 |
> |
! public :: setSCDefaultCutoff |
| 148 |
> |
! public :: setSCUniformCutoff |
| 149 |
> |
public :: useGeometricMixing |
| 150 |
|
|
| 151 |
|
contains |
| 152 |
|
|
| 153 |
|
|
| 154 |
< |
subroutine newSCtype(c,m,n,alpha,epsilon,c_ident,status) |
| 155 |
< |
real (kind = dp ) :: lattice_constant |
| 156 |
< |
integer :: eam_nrho |
| 157 |
< |
real (kind = dp ) :: eam_drho |
| 158 |
< |
integer :: eam_nr |
| 159 |
< |
real (kind = dp ) :: eam_dr |
| 160 |
< |
real (kind = dp ) :: rcut |
| 161 |
< |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
| 158 |
< |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
| 159 |
< |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
| 154 |
> |
subroutine newSCtype(c_ident,c,m,n,alpha,epsilon,status) |
| 155 |
> |
real (kind = dp ) :: c ! Density Scaling |
| 156 |
> |
real (kind = dp ) :: m ! Density Exponent |
| 157 |
> |
real (kind = dp ) :: n ! Pair Potential Exponent |
| 158 |
> |
real (kind = dp ) :: alpha ! Length Scaling |
| 159 |
> |
real (kind = dp ) :: epsilon ! Energy Scaling |
| 160 |
> |
|
| 161 |
> |
|
| 162 |
|
integer :: c_ident |
| 163 |
|
integer :: status |
| 164 |
|
|
| 172 |
|
|
| 173 |
|
|
| 174 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
| 173 |
– |
!! Also assume that every member of atypes is a EAM model. |
| 175 |
|
|
| 176 |
|
|
| 177 |
|
! check to see if this is the first time into |
| 178 |
< |
if (.not.associated(EAMList%EAMParams)) then |
| 178 |
> |
if (.not.associated(SCList%SCTypes)) then |
| 179 |
|
call getMatchingElementList(atypes, "is_SuttonChen", .true., nSCtypes, MatchList) |
| 180 |
< |
SCTypeList%nSCtypes = nSCtypes |
| 181 |
< |
allocate(SCTypeList%SCTypes(nSCTypes)) |
| 180 |
> |
SCList%nSCtypes = nSCtypes |
| 181 |
> |
allocate(SCList%SCTypes(nSCTypes)) |
| 182 |
|
nAtypes = getSize(atypes) |
| 183 |
< |
allocate(SCTypeList%atidToSCType(nAtypes)) |
| 183 |
> |
allocate(SCList%atidToSCType(nAtypes)) |
| 184 |
|
end if |
| 185 |
|
|
| 186 |
< |
SCTypeList%currentSCType = SCTypeList%currentSCType + 1 |
| 187 |
< |
current = SCTypeList%currentSCType |
| 186 |
> |
SCList%currentSCType = SCList%currentSCType + 1 |
| 187 |
> |
current = SCList%currentSCType |
| 188 |
|
|
| 189 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 190 |
< |
SCTypeList%atidToSCType(myATID) = current |
| 190 |
> |
SCList%atidToSCType(myATID) = current |
| 191 |
|
|
| 192 |
|
|
| 193 |
|
|
| 194 |
< |
SCTypeList%SCTypes(current)%atid = c_ident |
| 195 |
< |
SCTypeList%SCTypes(current)%alpha = alpha |
| 196 |
< |
SCTypeList%SCTypes(current)%c = c |
| 197 |
< |
SCTypeList%SCTypes(current)%m = m |
| 198 |
< |
SCTypeList%SCTypes(current)%n = n |
| 199 |
< |
SCTypeList%SCTypes(current)%epsilon = epsilon |
| 194 |
> |
SCList%SCTypes(current)%atid = c_ident |
| 195 |
> |
SCList%SCTypes(current)%alpha = alpha |
| 196 |
> |
SCList%SCTypes(current)%c = c |
| 197 |
> |
SCList%SCTypes(current)%m = m |
| 198 |
> |
SCList%SCTypes(current)%n = n |
| 199 |
> |
SCList%SCTypes(current)%epsilon = epsilon |
| 200 |
|
end subroutine newSCtype |
| 201 |
|
|
| 202 |
|
|
| 203 |
|
subroutine destroySCTypes() |
| 204 |
+ |
if (associated(SCList%SCtypes)) then |
| 205 |
+ |
deallocate(SCList%SCTypes) |
| 206 |
+ |
SCList%SCTypes=>null() |
| 207 |
+ |
end if |
| 208 |
+ |
if (associated(SCList%atidToSCtype)) then |
| 209 |
+ |
deallocate(SCList%atidToSCtype) |
| 210 |
+ |
SCList%atidToSCtype=>null() |
| 211 |
+ |
end if |
| 212 |
|
|
| 204 |
– |
|
| 205 |
– |
if(allocated(SCTypeList)) deallocate(SCTypeList) |
| 213 |
|
|
| 207 |
– |
|
| 208 |
– |
|
| 214 |
|
end subroutine destroySCTypes |
| 215 |
|
|
| 216 |
|
|
| 217 |
|
|
| 218 |
|
function getSCCut(atomID) result(cutValue) |
| 219 |
|
integer, intent(in) :: atomID |
| 220 |
< |
integer :: eamID |
| 220 |
> |
integer :: scID |
| 221 |
|
real(kind=dp) :: cutValue |
| 222 |
|
|
| 223 |
< |
eamID = EAMList%atidToEAMType(atomID) |
| 224 |
< |
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
| 223 |
> |
scID = SCList%atidToSCType(atomID) |
| 224 |
> |
cutValue = SCList%SCTypes(scID)%sc_rcut |
| 225 |
|
end function getSCCut |
| 226 |
|
|
| 227 |
|
|
| 259 |
|
n2 = SCList%SCtypes(j)%n |
| 260 |
|
alpha2 = SCList%SCtypes(j)%alpha |
| 261 |
|
|
| 262 |
< |
MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
| 262 |
> |
if (useGeometricDistanceMixing) then |
| 263 |
> |
MixingMap(i,j)%alpha = sqrt(alpha1 * alpha2) !SC formulation |
| 264 |
> |
else |
| 265 |
> |
MixingMap(i,j)%alpha = 0.5_dp * (alpha1 + alpha2) ! Goddard formulation |
| 266 |
> |
endif |
| 267 |
> |
|
| 268 |
> |
MixingMap(i,j)%epsilon = sqrt(e1 * e2) |
| 269 |
|
MixingMap(i,j)%m = 0.5_dp*(m1+m2) |
| 270 |
|
MixingMap(i,j)%n = 0.5_dp*(n1+n2) |
| 271 |
|
MixingMap(i,j)%alpha = 0.5_dp*(alpha1+alpha2) |
| 272 |
|
MixingMap(i,j)%rcut = 2.0_dp *MixingMap(i,j)%alpha |
| 273 |
< |
MixingMap(i,j)%vpair_rcut = MixingMap%epsilon(i,j)* & |
| 274 |
< |
(MixingMap%alpha(i,j)/MixingMap(i,j)%rcut)**MixingMap(i,j)%n |
| 275 |
< |
|
| 273 |
> |
MixingMap(i,j)%vpair_pot = MixingMap(i,j)%epsilon* & |
| 274 |
> |
(MixingMap(i,j)%alpha/MixingMap(i,j)%rcut)**MixingMap(i,j)%n |
| 275 |
> |
if (i.ne.j) then |
| 276 |
> |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
| 277 |
> |
MixingMap(j,i)%m = MixingMap(i,j)%m |
| 278 |
> |
MixingMap(j,i)%n = MixingMap(i,j)%n |
| 279 |
> |
MixingMap(j,i)%alpha = MixingMap(i,j)%alpha |
| 280 |
> |
MixingMap(j,i)%rcut = MixingMap(i,j)%rcut |
| 281 |
> |
MixingMap(j,i)%vpair_pot = MixingMap(i,j)%vpair_pot |
| 282 |
> |
endif |
| 283 |
|
enddo |
| 284 |
|
enddo |
| 285 |
|
|
| 329 |
|
return |
| 330 |
|
end if |
| 331 |
|
|
| 314 |
– |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
| 315 |
– |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
| 316 |
– |
if (alloc_stat /= 0) then |
| 317 |
– |
status = -1 |
| 318 |
– |
return |
| 319 |
– |
end if |
| 320 |
– |
|
| 332 |
|
#ifdef IS_MPI |
| 333 |
|
|
| 334 |
|
if (allocated(rho_tmp)) deallocate(rho_tmp) |
| 357 |
|
status = -1 |
| 358 |
|
return |
| 359 |
|
end if |
| 349 |
– |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
| 350 |
– |
allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat) |
| 351 |
– |
if (alloc_stat /= 0) then |
| 352 |
– |
status = -1 |
| 353 |
– |
return |
| 354 |
– |
end if |
| 360 |
|
|
| 361 |
|
|
| 362 |
|
! Now do column arrays |
| 379 |
|
status = -1 |
| 380 |
|
return |
| 381 |
|
end if |
| 377 |
– |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
| 378 |
– |
allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat) |
| 379 |
– |
if (alloc_stat /= 0) then |
| 380 |
– |
status = -1 |
| 381 |
– |
return |
| 382 |
– |
end if |
| 382 |
|
|
| 383 |
|
#endif |
| 384 |
|
|
| 396 |
|
|
| 397 |
|
end subroutine setCutoffSC |
| 398 |
|
|
| 399 |
+ |
subroutine useGeometricMixing() |
| 400 |
+ |
useGeometricDistanceMixing = .true. |
| 401 |
+ |
haveMixingMap = .false. |
| 402 |
+ |
return |
| 403 |
+ |
end subroutine useGeometricMixing |
| 404 |
+ |
|
| 405 |
|
|
| 406 |
|
|
| 402 |
– |
subroutine clean_EAM() |
| 407 |
|
|
| 408 |
+ |
|
| 409 |
+ |
|
| 410 |
+ |
|
| 411 |
+ |
|
| 412 |
+ |
|
| 413 |
+ |
subroutine clean_SC() |
| 414 |
+ |
|
| 415 |
|
! clean non-IS_MPI first |
| 416 |
|
frho = 0.0_dp |
| 417 |
|
rho = 0.0_dp |
| 426 |
|
dfrhodrho_row = 0.0_dp |
| 427 |
|
dfrhodrho_col = 0.0_dp |
| 428 |
|
#endif |
| 429 |
< |
end subroutine clean_EAM |
| 429 |
> |
end subroutine clean_SC |
| 430 |
|
|
| 431 |
|
|
| 432 |
|
|
| 442 |
|
real(kind = dp) :: rho_j_at_i |
| 443 |
|
|
| 444 |
|
! we don't use the derivatives, dummy variables |
| 445 |
< |
real( kind = dp) :: drho,d2rho |
| 446 |
< |
integer :: eam_err |
| 445 |
> |
real( kind = dp) :: drho |
| 446 |
> |
integer :: sc_err |
| 447 |
|
|
| 448 |
|
integer :: atid1,atid2 ! Global atid |
| 449 |
|
integer :: myid_atom1 ! EAM atid |
| 463 |
|
Atid2 = Atid(Atom2) |
| 464 |
|
#endif |
| 465 |
|
|
| 466 |
< |
Myid_atom1 = SCTypeList%atidtoSCtype(Atid1) |
| 467 |
< |
Myid_atom2 = SCTypeList%atidtoSCtype(Atid2) |
| 466 |
> |
Myid_atom1 = SCList%atidtoSCtype(Atid1) |
| 467 |
> |
Myid_atom2 = SCList%atidtoSCtype(Atid2) |
| 468 |
|
|
| 469 |
|
|
| 470 |
|
|
| 480 |
|
rho(atom1) = rho(atom1) + rho_j_at_i |
| 481 |
|
#endif |
| 482 |
|
|
| 472 |
– |
|
| 473 |
– |
|
| 483 |
|
end subroutine calc_sc_prepair_rho |
| 484 |
|
|
| 485 |
|
|
| 486 |
< |
!! Calculate the functional F(rho) for all local atoms |
| 487 |
< |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
| 486 |
> |
!! Calculate the rho_a for all local atoms |
| 487 |
> |
subroutine calc_sc_preforce_Frho(nlocal,pot) |
| 488 |
|
integer :: nlocal |
| 489 |
|
real(kind=dp) :: pot |
| 490 |
|
integer :: i,j |
| 491 |
|
integer :: atom |
| 492 |
|
real(kind=dp) :: U,U1,U2 |
| 493 |
|
integer :: atype1 |
| 494 |
< |
integer :: me,atid1 |
| 495 |
< |
integer :: n_rho_points |
| 494 |
> |
integer :: atid1 |
| 495 |
> |
integer :: myid |
| 496 |
|
|
| 497 |
|
|
| 498 |
|
cleanme = .true. |
| 499 |
|
!! Scatter the electron density from pre-pair calculation back to local atoms |
| 500 |
|
#ifdef IS_MPI |
| 501 |
< |
call scatter(rho_row,rho,plan_atom_row,eam_err) |
| 502 |
< |
if (eam_err /= 0 ) then |
| 501 |
> |
call scatter(rho_row,rho,plan_atom_row,sc_err) |
| 502 |
> |
if (sc_err /= 0 ) then |
| 503 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
| 504 |
|
call handleError(RoutineName,errMesg) |
| 505 |
|
endif |
| 506 |
< |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
| 507 |
< |
if (eam_err /= 0 ) then |
| 506 |
> |
call scatter(rho_col,rho_tmp,plan_atom_col,sc_err) |
| 507 |
> |
if (sc_err /= 0 ) then |
| 508 |
|
write(errMsg,*) " Error scattering rho_col into rho" |
| 509 |
|
call handleError(RoutineName,errMesg) |
| 510 |
|
|
| 517 |
|
|
| 518 |
|
!! Calculate F(rho) and derivative |
| 519 |
|
do atom = 1, nlocal |
| 520 |
< |
Myid = ScTypeList%atidtoSctype(Atid(atom)) |
| 521 |
< |
frho(atom) = -MixingMap(Myid,Myid)%c * MixingMap(Myid,Myid)%epsilon & |
| 522 |
< |
* sqrt(rho(i)) |
| 520 |
> |
Myid = SCList%atidtoSctype(Atid(atom)) |
| 521 |
> |
frho(atom) = -SCList%SCTypes(Myid)%c * & |
| 522 |
> |
SCList%SCTypes(Myid)%epsilon * sqrt(rho(i)) |
| 523 |
> |
|
| 524 |
|
dfrhodrho(atom) = 0.5_dp*frho(atom)/rho(atom) |
| 515 |
– |
d2frhodrhodrho(atom) = -0.5_dp*dfrhodrho(atom)/rho(atom) |
| 525 |
|
pot = pot + u |
| 526 |
|
enddo |
| 527 |
|
|
| 528 |
< |
#ifdef IS_MPI |
| 528 |
> |
#ifdef IS_MPI |
| 529 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
| 530 |
< |
call gather(frho,frho_row,plan_atom_row, eam_err) |
| 531 |
< |
if (eam_err /= 0) then |
| 530 |
> |
call gather(frho,frho_row,plan_atom_row, sc_err) |
| 531 |
> |
if (sc_err /= 0) then |
| 532 |
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
| 533 |
|
endif |
| 534 |
< |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
| 535 |
< |
if (eam_err /= 0) then |
| 534 |
> |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, sc_err) |
| 535 |
> |
if (sc_err /= 0) then |
| 536 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
| 537 |
|
endif |
| 538 |
< |
call gather(frho,frho_col,plan_atom_col, eam_err) |
| 539 |
< |
if (eam_err /= 0) then |
| 538 |
> |
call gather(frho,frho_col,plan_atom_col, sc_err) |
| 539 |
> |
if (sc_err /= 0) then |
| 540 |
|
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
| 541 |
|
endif |
| 542 |
< |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
| 543 |
< |
if (eam_err /= 0) then |
| 542 |
> |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, sc_err) |
| 543 |
> |
if (sc_err /= 0) then |
| 544 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 545 |
|
endif |
| 537 |
– |
|
| 538 |
– |
if (nmflag) then |
| 539 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
| 540 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
| 541 |
– |
endif |
| 546 |
|
#endif |
| 547 |
|
|
| 548 |
|
|
| 549 |
< |
end subroutine calc_eam_preforce_Frho |
| 549 |
> |
end subroutine calc_sc_preforce_Frho |
| 550 |
|
|
| 551 |
|
|
| 552 |
|
!! Does Sutton-Chen pairwise Force calculation. |
| 553 |
< |
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 553 |
> |
subroutine do_sc_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 554 |
|
pot, f, do_pot) |
| 555 |
|
!Arguments |
| 556 |
|
integer, intent(in) :: atom1, atom2 |
| 563 |
|
logical, intent(in) :: do_pot |
| 564 |
|
|
| 565 |
|
real( kind = dp ) :: drdx,drdy,drdz |
| 566 |
< |
real( kind = dp ) :: d2 |
| 567 |
< |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
| 564 |
< |
real( kind = dp ) :: rha,drha,d2rha, dpha |
| 565 |
< |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
| 566 |
> |
real( kind = dp ) :: dvpdr |
| 567 |
> |
real( kind = dp ) :: drhodr |
| 568 |
|
real( kind = dp ) :: dudr |
| 569 |
< |
real( kind = dp ) :: rci,rcj |
| 569 |
> |
real( kind = dp ) :: rcij |
| 570 |
|
real( kind = dp ) :: drhoidr,drhojdr |
| 569 |
– |
real( kind = dp ) :: d2rhoidrdr |
| 570 |
– |
real( kind = dp ) :: d2rhojdrdr |
| 571 |
|
real( kind = dp ) :: Fx,Fy,Fz |
| 572 |
|
real( kind = dp ) :: r,d2pha,phb,d2phb |
| 573 |
< |
|
| 573 |
> |
real( kind = dp ) :: pot_temp,vptmp |
| 574 |
> |
real( kind = dp ) :: epsilonij,aij,nij,mij,vcij |
| 575 |
|
integer :: id1,id2 |
| 576 |
|
integer :: mytype_atom1 |
| 577 |
|
integer :: mytype_atom2 |
| 580 |
|
|
| 581 |
|
! write(*,*) "Frho: ", Frho(atom1) |
| 582 |
|
|
| 583 |
< |
phab = 0.0E0_DP |
| 583 |
> |
|
| 584 |
|
dvpdr = 0.0E0_DP |
| 584 |
– |
d2vpdrdr = 0.0E0_DP |
| 585 |
|
|
| 586 |
– |
if (rij .lt. EAM_rcut) then |
| 586 |
|
|
| 587 |
|
#ifdef IS_MPI |
| 588 |
|
atid1 = atid_row(atom1) |
| 592 |
|
atid2 = atid(atom2) |
| 593 |
|
#endif |
| 594 |
|
|
| 595 |
< |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
| 596 |
< |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
| 595 |
> |
mytype_atom1 = SCList%atidToSCType(atid1) |
| 596 |
> |
mytype_atom2 = SCList%atidTOSCType(atid2) |
| 597 |
|
|
| 599 |
– |
|
| 600 |
– |
! get cutoff for atom 1 |
| 601 |
– |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 602 |
– |
! get type specific cutoff for atom 2 |
| 603 |
– |
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
| 604 |
– |
|
| 598 |
|
drdx = d(1)/rij |
| 599 |
|
drdy = d(2)/rij |
| 600 |
|
drdz = d(3)/rij |
| 601 |
|
|
| 602 |
< |
if (rij.lt.rci) then |
| 603 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 604 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 605 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
| 606 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
| 607 |
< |
rij, rha,drha,d2rha) |
| 615 |
< |
!! Calculate Phi(r) for atom1. |
| 616 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 617 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 618 |
< |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
| 619 |
< |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
| 620 |
< |
rij, pha,dpha,d2pha) |
| 621 |
< |
endif |
| 602 |
> |
|
| 603 |
> |
epsilonij = MixingMap(mytype_atom1,mytype_atom2)%epsilon |
| 604 |
> |
aij = MixingMap(mytype_atom1,mytype_atom2)%alpha |
| 605 |
> |
nij = MixingMap(mytype_atom1,mytype_atom2)%n |
| 606 |
> |
mij = MixingMap(mytype_atom1,mytype_atom2)%m |
| 607 |
> |
vcij = MixingMap(mytype_atom1,mytype_atom2)%vpair_pot |
| 608 |
|
|
| 609 |
< |
if (rij.lt.rcj) then |
| 624 |
< |
! Calculate rho,drho and d2rho for atom1 |
| 625 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 626 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 627 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
| 628 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
| 629 |
< |
rij, rhb,drhb,d2rhb) |
| 609 |
> |
vptmp = epsilonij*((aij/r)**nij) |
| 610 |
|
|
| 631 |
– |
!! Calculate Phi(r) for atom2. |
| 632 |
– |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 633 |
– |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 634 |
– |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
| 635 |
– |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
| 636 |
– |
rij, phb,dphb,d2phb) |
| 637 |
– |
endif |
| 611 |
|
|
| 612 |
< |
if (rij.lt.rci) then |
| 613 |
< |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 641 |
< |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 642 |
< |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 643 |
< |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
| 644 |
< |
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
| 645 |
< |
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
| 646 |
< |
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
| 647 |
< |
endif |
| 612 |
> |
dvpdr = -nij*vptmp/r |
| 613 |
> |
drhodr = -mij*((aij/r)**mij)/r |
| 614 |
|
|
| 615 |
< |
if (rij.lt.rcj) then |
| 616 |
< |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 617 |
< |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 618 |
< |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 619 |
< |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
| 620 |
< |
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
| 655 |
< |
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
| 656 |
< |
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
| 657 |
< |
endif |
| 615 |
> |
|
| 616 |
> |
dudr = drhodr*(dfrhodrho(atom1)+dfrhodrho(atom2)) & |
| 617 |
> |
+ dvpdr |
| 618 |
> |
|
| 619 |
> |
pot_temp = vptmp + vcij |
| 620 |
> |
|
| 621 |
|
|
| 659 |
– |
drhoidr = drha |
| 660 |
– |
drhojdr = drhb |
| 661 |
– |
|
| 662 |
– |
d2rhoidrdr = d2rha |
| 663 |
– |
d2rhojdrdr = d2rhb |
| 664 |
– |
|
| 665 |
– |
|
| 622 |
|
#ifdef IS_MPI |
| 623 |
< |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
| 623 |
> |
dudr = drhodr*(dfrhodrho_row(atom1)+dfrhodrho_col(atom2)) & |
| 624 |
|
+ dvpdr |
| 625 |
|
|
| 626 |
|
#else |
| 627 |
< |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
| 627 |
> |
dudr = drhodr*(dfrhodrho(atom1)+dfrhodrho(atom2)) & |
| 628 |
|
+ dvpdr |
| 673 |
– |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
| 629 |
|
#endif |
| 630 |
|
|
| 631 |
+ |
|
| 632 |
|
fx = dudr * drdx |
| 633 |
|
fy = dudr * drdy |
| 634 |
|
fz = dudr * drdz |
| 636 |
|
|
| 637 |
|
#ifdef IS_MPI |
| 638 |
|
if (do_pot) then |
| 639 |
< |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
| 640 |
< |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
| 639 |
> |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + (pot_temp)*0.5 |
| 640 |
> |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + (pot_temp)*0.5 |
| 641 |
|
end if |
| 642 |
|
|
| 643 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 650 |
|
#else |
| 651 |
|
|
| 652 |
|
if(do_pot) then |
| 653 |
< |
pot = pot + phab |
| 653 |
> |
pot = pot + pot_temp |
| 654 |
|
end if |
| 655 |
|
|
| 656 |
|
f(1,atom1) = f(1,atom1) + fx |
| 662 |
|
f(3,atom2) = f(3,atom2) - fz |
| 663 |
|
#endif |
| 664 |
|
|
| 665 |
< |
vpair = vpair + phab |
| 665 |
> |
|
| 666 |
|
#ifdef IS_MPI |
| 667 |
|
id1 = AtomRowToGlobal(atom1) |
| 668 |
|
id2 = AtomColToGlobal(atom2) |
| 679 |
|
|
| 680 |
|
endif |
| 681 |
|
|
| 726 |
– |
if (nmflag) then |
| 682 |
|
|
| 683 |
< |
drhoidr = drha |
| 729 |
< |
drhojdr = drhb |
| 730 |
< |
d2rhoidrdr = d2rha |
| 731 |
< |
d2rhojdrdr = d2rhb |
| 683 |
> |
end subroutine do_sc_pair |
| 684 |
|
|
| 733 |
– |
#ifdef IS_MPI |
| 734 |
– |
d2 = d2vpdrdr + & |
| 735 |
– |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
| 736 |
– |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
| 737 |
– |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
| 738 |
– |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
| 685 |
|
|
| 740 |
– |
#else |
| 686 |
|
|
| 742 |
– |
d2 = d2vpdrdr + & |
| 743 |
– |
d2rhoidrdr*dfrhodrho(atom2) + & |
| 744 |
– |
d2rhojdrdr*dfrhodrho(atom1) + & |
| 745 |
– |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
| 746 |
– |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
| 747 |
– |
#endif |
| 748 |
– |
end if |
| 749 |
– |
|
| 750 |
– |
endif |
| 751 |
– |
end subroutine do_eam_pair |
| 752 |
– |
|
| 753 |
– |
|
| 754 |
– |
|
| 687 |
|
end module suttonchen |
