| 49 |
|
use status |
| 50 |
|
use atype_module |
| 51 |
|
use vector_class |
| 52 |
+ |
use fForceOptions |
| 53 |
|
#ifdef IS_MPI |
| 54 |
|
use mpiSimulation |
| 55 |
|
#endif |
| 64 |
|
integer, save :: SC_Mixing_Policy |
| 65 |
|
real(kind = dp), save :: SC_rcut |
| 66 |
|
logical, save :: haveRcut = .false. |
| 67 |
+ |
logical, save :: haveMixingMap = .false. |
| 68 |
+ |
logical, save :: useGeometricDistanceMixing = .false. |
| 69 |
|
|
| 70 |
+ |
|
| 71 |
+ |
|
| 72 |
+ |
|
| 73 |
|
character(len = statusMsgSize) :: errMesg |
| 74 |
< |
integer :: eam_err |
| 74 |
> |
integer :: sc_err |
| 75 |
|
|
| 76 |
|
character(len = 200) :: errMsg |
| 77 |
|
character(len=*), parameter :: RoutineName = "Sutton-Chen MODULE" |
| 87 |
|
real(kind=dp) :: n |
| 88 |
|
real(kind=dp) :: alpha |
| 89 |
|
real(kind=dp) :: epsilon |
| 90 |
+ |
real(kind=dp) :: sc_rcut |
| 91 |
|
end type SCtype |
| 92 |
|
|
| 93 |
|
|
| 94 |
|
!! Arrays for derivatives used in force calculation |
| 88 |
– |
real( kind = dp), dimension(:), allocatable :: frho |
| 95 |
|
real( kind = dp), dimension(:), allocatable :: rho |
| 96 |
< |
|
| 96 |
> |
real( kind = dp), dimension(:), allocatable :: frho |
| 97 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
| 92 |
– |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
| 98 |
|
|
| 99 |
|
|
| 100 |
+ |
|
| 101 |
|
!! Arrays for MPI storage |
| 102 |
|
#ifdef IS_MPI |
| 103 |
|
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
| 107 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_row |
| 108 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_col |
| 109 |
|
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 |
| 110 |
|
#endif |
| 111 |
|
|
| 112 |
|
type, private :: SCTypeList |
| 125 |
|
type :: MixParameters |
| 126 |
|
real(kind=DP) :: alpha |
| 127 |
|
real(kind=DP) :: epsilon |
| 128 |
< |
real(kind=dp) :: sigma6 |
| 128 |
> |
real(kind=DP) :: m |
| 129 |
> |
real(Kind=DP) :: n |
| 130 |
> |
real(kind=DP) :: vpair_pot |
| 131 |
|
real(kind=dp) :: rCut |
| 126 |
– |
real(kind=dp) :: delta |
| 132 |
|
logical :: rCutWasSet = .false. |
| 133 |
< |
logical :: shiftedPot |
| 129 |
< |
logical :: isSoftCore = .false. |
| 133 |
> |
|
| 134 |
|
end type MixParameters |
| 135 |
|
|
| 136 |
|
type(MixParameters), dimension(:,:), allocatable :: MixingMap |
| 137 |
|
|
| 138 |
|
|
| 139 |
|
|
| 136 |
– |
public :: init_SC_FF |
| 140 |
|
public :: setCutoffSC |
| 141 |
|
public :: do_SC_pair |
| 142 |
|
public :: newSCtype |
| 143 |
|
public :: calc_SC_prepair_rho |
| 144 |
+ |
public :: calc_SC_preforce_Frho |
| 145 |
|
public :: clean_SC |
| 146 |
|
public :: destroySCtypes |
| 147 |
|
public :: getSCCut |
| 148 |
+ |
! public :: setSCDefaultCutoff |
| 149 |
+ |
! public :: setSCUniformCutoff |
| 150 |
+ |
|
| 151 |
|
|
| 152 |
|
contains |
| 153 |
|
|
| 154 |
|
|
| 155 |
< |
subroutine newSCtype(c,m,n,alpha,epsilon,c_ident,status) |
| 156 |
< |
real (kind = dp ) :: lattice_constant |
| 157 |
< |
integer :: eam_nrho |
| 158 |
< |
real (kind = dp ) :: eam_drho |
| 159 |
< |
integer :: eam_nr |
| 160 |
< |
real (kind = dp ) :: eam_dr |
| 161 |
< |
real (kind = dp ) :: rcut |
| 162 |
< |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
| 156 |
< |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
| 157 |
< |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
| 155 |
> |
subroutine newSCtype(c_ident,c,m,n,alpha,epsilon,status) |
| 156 |
> |
real (kind = dp ) :: c ! Density Scaling |
| 157 |
> |
real (kind = dp ) :: m ! Density Exponent |
| 158 |
> |
real (kind = dp ) :: n ! Pair Potential Exponent |
| 159 |
> |
real (kind = dp ) :: alpha ! Length Scaling |
| 160 |
> |
real (kind = dp ) :: epsilon ! Energy Scaling |
| 161 |
> |
|
| 162 |
> |
|
| 163 |
|
integer :: c_ident |
| 164 |
|
integer :: status |
| 165 |
|
|
| 166 |
< |
integer :: nAtypes,nEAMTypes,myATID |
| 166 |
> |
integer :: nAtypes,nSCTypes,myATID |
| 167 |
|
integer :: maxVals |
| 168 |
|
integer :: alloc_stat |
| 169 |
|
integer :: current |
| 173 |
|
|
| 174 |
|
|
| 175 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
| 171 |
– |
!! Also assume that every member of atypes is a EAM model. |
| 176 |
|
|
| 177 |
|
|
| 178 |
|
! check to see if this is the first time into |
| 179 |
< |
if (.not.associated(EAMList%EAMParams)) then |
| 180 |
< |
call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList) |
| 181 |
< |
EAMList%n_eam_types = nEAMtypes |
| 182 |
< |
allocate(EAMList%EAMParams(nEAMTypes)) |
| 179 |
> |
if (.not.associated(SCList%SCTypes)) then |
| 180 |
> |
call getMatchingElementList(atypes, "is_SC", .true., nSCtypes, MatchList) |
| 181 |
> |
SCList%nSCtypes = nSCtypes |
| 182 |
> |
allocate(SCList%SCTypes(nSCTypes)) |
| 183 |
|
nAtypes = getSize(atypes) |
| 184 |
< |
allocate(EAMList%atidToEAMType(nAtypes)) |
| 184 |
> |
allocate(SCList%atidToSCType(nAtypes)) |
| 185 |
|
end if |
| 186 |
|
|
| 187 |
< |
EAMList%currentAddition = EAMList%currentAddition + 1 |
| 188 |
< |
current = EAMList%currentAddition |
| 187 |
> |
SCList%currentSCType = SCList%currentSCType + 1 |
| 188 |
> |
current = SCList%currentSCType |
| 189 |
|
|
| 190 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 191 |
< |
EAMList%atidToEAMType(myATID) = current |
| 191 |
> |
SCList%atidToSCType(myATID) = current |
| 192 |
|
|
| 189 |
– |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
| 190 |
– |
if (alloc_stat /= 0) then |
| 191 |
– |
status = -1 |
| 192 |
– |
return |
| 193 |
– |
end if |
| 193 |
|
|
| 194 |
|
|
| 195 |
< |
EAMList%EAMParams(current)%eam_atype = c_ident |
| 196 |
< |
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
| 197 |
< |
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
| 198 |
< |
EAMList%EAMParams(current)%eam_drho = eam_drho |
| 199 |
< |
EAMList%EAMParams(current)%eam_nr = eam_nr |
| 200 |
< |
EAMList%EAMParams(current)%eam_dr = eam_dr |
| 201 |
< |
EAMList%EAMParams(current)%eam_rcut = rcut |
| 203 |
< |
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
| 204 |
< |
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
| 205 |
< |
EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
| 195 |
> |
SCList%SCTypes(current)%atid = c_ident |
| 196 |
> |
SCList%SCTypes(current)%alpha = alpha |
| 197 |
> |
SCList%SCTypes(current)%c = c |
| 198 |
> |
SCList%SCTypes(current)%m = m |
| 199 |
> |
SCList%SCTypes(current)%n = n |
| 200 |
> |
SCList%SCTypes(current)%epsilon = epsilon |
| 201 |
> |
end subroutine newSCtype |
| 202 |
|
|
| 203 |
< |
end subroutine newEAMtype |
| 203 |
> |
|
| 204 |
> |
subroutine destroySCTypes() |
| 205 |
> |
if (associated(SCList%SCtypes)) then |
| 206 |
> |
deallocate(SCList%SCTypes) |
| 207 |
> |
SCList%SCTypes=>null() |
| 208 |
> |
end if |
| 209 |
> |
if (associated(SCList%atidToSCtype)) then |
| 210 |
> |
deallocate(SCList%atidToSCtype) |
| 211 |
> |
SCList%atidToSCtype=>null() |
| 212 |
> |
end if |
| 213 |
|
|
| 214 |
|
|
| 215 |
< |
! kills all eam types entered and sets simulation to uninitalized |
| 211 |
< |
subroutine destroyEAMtypes() |
| 212 |
< |
integer :: i |
| 213 |
< |
type(EAMType), pointer :: tempEAMType=>null() |
| 215 |
> |
end subroutine destroySCTypes |
| 216 |
|
|
| 215 |
– |
do i = 1, EAMList%n_eam_types |
| 216 |
– |
tempEAMType => eamList%EAMParams(i) |
| 217 |
– |
call deallocate_EAMType(tempEAMType) |
| 218 |
– |
end do |
| 219 |
– |
if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams) |
| 220 |
– |
eamList%EAMParams => null() |
| 217 |
|
|
| 218 |
< |
eamList%n_eam_types = 0 |
| 219 |
< |
eamList%currentAddition = 0 |
| 224 |
< |
|
| 225 |
< |
end subroutine destroyEAMtypes |
| 226 |
< |
|
| 227 |
< |
function getEAMCut(atomID) result(cutValue) |
| 218 |
> |
|
| 219 |
> |
function getSCCut(atomID) result(cutValue) |
| 220 |
|
integer, intent(in) :: atomID |
| 221 |
< |
integer :: eamID |
| 221 |
> |
integer :: scID |
| 222 |
|
real(kind=dp) :: cutValue |
| 223 |
|
|
| 224 |
< |
eamID = EAMList%atidToEAMType(atomID) |
| 225 |
< |
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
| 226 |
< |
end function getEAMCut |
| 224 |
> |
scID = SCList%atidToSCType(atomID) |
| 225 |
> |
cutValue = 2.0_dp * SCList%SCTypes(scID)%alpha |
| 226 |
> |
end function getSCCut |
| 227 |
|
|
| 236 |
– |
subroutine init_EAM_FF(status) |
| 237 |
– |
integer :: status |
| 238 |
– |
integer :: i,j |
| 239 |
– |
real(kind=dp) :: current_rcut_max |
| 240 |
– |
integer :: alloc_stat |
| 241 |
– |
integer :: number_r, number_rho |
| 228 |
|
|
| 229 |
|
|
| 230 |
< |
status = 0 |
| 231 |
< |
if (EAMList%currentAddition == 0) then |
| 232 |
< |
call handleError("init_EAM_FF","No members in EAMList") |
| 233 |
< |
status = -1 |
| 230 |
> |
|
| 231 |
> |
subroutine createMixingMap() |
| 232 |
> |
integer :: nSCtypes, i, j |
| 233 |
> |
real ( kind = dp ) :: e1, e2,m1,m2,alpha1,alpha2,n1,n2 |
| 234 |
> |
real ( kind = dp ) :: rcut6, tp6, tp12 |
| 235 |
> |
logical :: isSoftCore1, isSoftCore2, doShift |
| 236 |
> |
|
| 237 |
> |
if (SCList%currentSCtype == 0) then |
| 238 |
> |
call handleError("SuttonChen", "No members in SCMap") |
| 239 |
|
return |
| 240 |
|
end if |
| 241 |
|
|
| 242 |
+ |
nSCtypes = SCList%nSCtypes |
| 243 |
|
|
| 244 |
< |
do i = 1, EAMList%currentAddition |
| 244 |
> |
if (.not. allocated(MixingMap)) then |
| 245 |
> |
allocate(MixingMap(nSCtypes, nSCtypes)) |
| 246 |
> |
endif |
| 247 |
> |
useGeometricDistanceMixing = usesGeometricDistanceMixing() |
| 248 |
> |
do i = 1, nSCtypes |
| 249 |
|
|
| 250 |
< |
! Build array of r values |
| 250 |
> |
e1 = SCList%SCtypes(i)%epsilon |
| 251 |
> |
m1 = SCList%SCtypes(i)%m |
| 252 |
> |
n1 = SCList%SCtypes(i)%n |
| 253 |
> |
alpha1 = SCList%SCtypes(i)%alpha |
| 254 |
|
|
| 255 |
< |
do j = 1,EAMList%EAMParams(i)%eam_nr |
| 256 |
< |
EAMList%EAMParams(i)%eam_rvals(j) = & |
| 258 |
< |
real(j-1,kind=dp)* & |
| 259 |
< |
EAMList%EAMParams(i)%eam_dr |
| 260 |
< |
end do |
| 261 |
< |
! Build array of rho values |
| 262 |
< |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
| 263 |
< |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
| 264 |
< |
real(j-1,kind=dp)* & |
| 265 |
< |
EAMList%EAMParams(i)%eam_drho |
| 266 |
< |
end do |
| 267 |
< |
! convert from eV to kcal / mol: |
| 268 |
< |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
| 255 |
> |
do j = i, nSCtypes |
| 256 |
> |
|
| 257 |
|
|
| 258 |
< |
! precompute the pair potential and get it into kcal / mol: |
| 259 |
< |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
| 260 |
< |
do j = 2, EAMList%EAMParams(i)%eam_nr |
| 261 |
< |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
| 274 |
< |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
| 275 |
< |
enddo |
| 276 |
< |
end do |
| 258 |
> |
e2 = SCList%SCtypes(j)%epsilon |
| 259 |
> |
m2 = SCList%SCtypes(j)%m |
| 260 |
> |
n2 = SCList%SCtypes(j)%n |
| 261 |
> |
alpha2 = SCList%SCtypes(j)%alpha |
| 262 |
|
|
| 263 |
+ |
if (useGeometricDistanceMixing) then |
| 264 |
+ |
MixingMap(i,j)%alpha = sqrt(alpha1 * alpha2) !SC formulation |
| 265 |
+ |
else |
| 266 |
+ |
MixingMap(i,j)%alpha = 0.5_dp * (alpha1 + alpha2) ! Goddard formulation |
| 267 |
+ |
endif |
| 268 |
|
|
| 269 |
< |
do i = 1, EAMList%currentAddition |
| 270 |
< |
number_r = EAMList%EAMParams(i)%eam_nr |
| 271 |
< |
number_rho = EAMList%EAMParams(i)%eam_nrho |
| 272 |
< |
|
| 273 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
| 274 |
< |
EAMList%EAMParams(i)%eam_rho_r, & |
| 275 |
< |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
| 276 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
| 277 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
| 278 |
< |
EAMList%EAMParams(i)%eam_Z_r, & |
| 279 |
< |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
| 280 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
| 281 |
< |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
| 282 |
< |
EAMList%EAMParams(i)%eam_F_rho, & |
| 283 |
< |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
| 284 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
| 295 |
< |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
| 296 |
< |
EAMList%EAMParams(i)%eam_phi_r, & |
| 297 |
< |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
| 298 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
| 269 |
> |
MixingMap(i,j)%epsilon = sqrt(e1 * e2) |
| 270 |
> |
MixingMap(i,j)%m = 0.5_dp*(m1+m2) |
| 271 |
> |
MixingMap(i,j)%n = 0.5_dp*(n1+n2) |
| 272 |
> |
MixingMap(i,j)%alpha = 0.5_dp*(alpha1+alpha2) |
| 273 |
> |
MixingMap(i,j)%rcut = 2.0_dp *MixingMap(i,j)%alpha |
| 274 |
> |
MixingMap(i,j)%vpair_pot = MixingMap(i,j)%epsilon* & |
| 275 |
> |
(MixingMap(i,j)%alpha/MixingMap(i,j)%rcut)**MixingMap(i,j)%n |
| 276 |
> |
if (i.ne.j) then |
| 277 |
> |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
| 278 |
> |
MixingMap(j,i)%m = MixingMap(i,j)%m |
| 279 |
> |
MixingMap(j,i)%n = MixingMap(i,j)%n |
| 280 |
> |
MixingMap(j,i)%alpha = MixingMap(i,j)%alpha |
| 281 |
> |
MixingMap(j,i)%rcut = MixingMap(i,j)%rcut |
| 282 |
> |
MixingMap(j,i)%vpair_pot = MixingMap(i,j)%vpair_pot |
| 283 |
> |
endif |
| 284 |
> |
enddo |
| 285 |
|
enddo |
| 286 |
+ |
|
| 287 |
+ |
haveMixingMap = .true. |
| 288 |
+ |
|
| 289 |
+ |
end subroutine createMixingMap |
| 290 |
+ |
|
| 291 |
|
|
| 301 |
– |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
| 302 |
– |
!! find the smallest rcut for any eam atype |
| 303 |
– |
! do i = 2, EAMList%currentAddition |
| 304 |
– |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
| 305 |
– |
! end do |
| 306 |
– |
|
| 307 |
– |
! EAM_rcut = current_rcut_max |
| 308 |
– |
! EAM_rcut_orig = current_rcut_max |
| 309 |
– |
! do i = 1, EAMList%currentAddition |
| 310 |
– |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
| 311 |
– |
! end do |
| 312 |
– |
!! Allocate arrays for force calculation |
| 313 |
– |
|
| 314 |
– |
call allocateEAM(alloc_stat) |
| 315 |
– |
if (alloc_stat /= 0 ) then |
| 316 |
– |
write(*,*) "allocateEAM failed" |
| 317 |
– |
status = -1 |
| 318 |
– |
return |
| 319 |
– |
endif |
| 320 |
– |
|
| 321 |
– |
end subroutine init_EAM_FF |
| 322 |
– |
|
| 292 |
|
!! routine checks to see if array is allocated, deallocates array if allocated |
| 293 |
|
!! and then creates the array to the required size |
| 294 |
< |
subroutine allocateEAM(status) |
| 294 |
> |
subroutine allocateSC(status) |
| 295 |
|
integer, intent(out) :: status |
| 296 |
|
|
| 297 |
|
#ifdef IS_MPI |
| 307 |
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 308 |
|
#endif |
| 309 |
|
|
| 310 |
+ |
|
| 311 |
+ |
|
| 312 |
|
if (allocated(frho)) deallocate(frho) |
| 313 |
|
allocate(frho(nlocal),stat=alloc_stat) |
| 314 |
< |
if (alloc_stat /= 0) then |
| 314 |
> |
if (alloc_stat /= 0) then |
| 315 |
|
status = -1 |
| 316 |
|
return |
| 317 |
|
end if |
| 318 |
+ |
|
| 319 |
|
if (allocated(rho)) deallocate(rho) |
| 320 |
|
allocate(rho(nlocal),stat=alloc_stat) |
| 321 |
|
if (alloc_stat /= 0) then |
| 330 |
|
return |
| 331 |
|
end if |
| 332 |
|
|
| 361 |
– |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
| 362 |
– |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
| 363 |
– |
if (alloc_stat /= 0) then |
| 364 |
– |
status = -1 |
| 365 |
– |
return |
| 366 |
– |
end if |
| 367 |
– |
|
| 333 |
|
#ifdef IS_MPI |
| 334 |
|
|
| 335 |
|
if (allocated(rho_tmp)) deallocate(rho_tmp) |
| 358 |
|
status = -1 |
| 359 |
|
return |
| 360 |
|
end if |
| 396 |
– |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
| 397 |
– |
allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat) |
| 398 |
– |
if (alloc_stat /= 0) then |
| 399 |
– |
status = -1 |
| 400 |
– |
return |
| 401 |
– |
end if |
| 361 |
|
|
| 362 |
|
|
| 363 |
|
! Now do column arrays |
| 380 |
|
status = -1 |
| 381 |
|
return |
| 382 |
|
end if |
| 424 |
– |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
| 425 |
– |
allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat) |
| 426 |
– |
if (alloc_stat /= 0) then |
| 427 |
– |
status = -1 |
| 428 |
– |
return |
| 429 |
– |
end if |
| 383 |
|
|
| 384 |
|
#endif |
| 385 |
|
|
| 386 |
< |
end subroutine allocateEAM |
| 386 |
> |
end subroutine allocateSC |
| 387 |
|
|
| 388 |
|
!! C sets rcut to be the largest cutoff of any atype |
| 389 |
|
!! present in this simulation. Doesn't include all atypes |
| 390 |
|
!! sim knows about, just those in the simulation. |
| 391 |
< |
subroutine setCutoffEAM(rcut, status) |
| 391 |
> |
subroutine setCutoffSC(rcut, status) |
| 392 |
|
real(kind=dp) :: rcut |
| 393 |
|
integer :: status |
| 394 |
|
status = 0 |
| 395 |
|
|
| 396 |
< |
EAM_rcut = rcut |
| 396 |
> |
SC_rcut = rcut |
| 397 |
|
|
| 398 |
< |
end subroutine setCutoffEAM |
| 398 |
> |
end subroutine setCutoffSC |
| 399 |
|
|
| 400 |
+ |
subroutine clean_SC() |
| 401 |
|
|
| 448 |
– |
|
| 449 |
– |
subroutine clean_EAM() |
| 450 |
– |
|
| 402 |
|
! clean non-IS_MPI first |
| 403 |
|
frho = 0.0_dp |
| 404 |
|
rho = 0.0_dp |
| 413 |
|
dfrhodrho_row = 0.0_dp |
| 414 |
|
dfrhodrho_col = 0.0_dp |
| 415 |
|
#endif |
| 416 |
< |
end subroutine clean_EAM |
| 416 |
> |
end subroutine clean_SC |
| 417 |
|
|
| 418 |
|
|
| 419 |
|
|
| 469 |
– |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
| 470 |
– |
integer, intent(in) :: eam_n_rho |
| 471 |
– |
integer, intent(in) :: eam_n_r |
| 472 |
– |
type (EAMType) :: thisEAMType |
| 473 |
– |
integer, optional :: stat |
| 474 |
– |
integer :: alloc_stat |
| 475 |
– |
|
| 476 |
– |
|
| 477 |
– |
|
| 478 |
– |
if (present(stat)) stat = 0 |
| 479 |
– |
|
| 480 |
– |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
| 481 |
– |
if (alloc_stat /= 0 ) then |
| 482 |
– |
if (present(stat)) stat = -1 |
| 483 |
– |
return |
| 484 |
– |
end if |
| 485 |
– |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
| 486 |
– |
if (alloc_stat /= 0 ) then |
| 487 |
– |
if (present(stat)) stat = -1 |
| 488 |
– |
return |
| 489 |
– |
end if |
| 490 |
– |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
| 491 |
– |
if (alloc_stat /= 0 ) then |
| 492 |
– |
if (present(stat)) stat = -1 |
| 493 |
– |
return |
| 494 |
– |
end if |
| 495 |
– |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
| 496 |
– |
if (alloc_stat /= 0 ) then |
| 497 |
– |
if (present(stat)) stat = -1 |
| 498 |
– |
return |
| 499 |
– |
end if |
| 500 |
– |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
| 501 |
– |
if (alloc_stat /= 0 ) then |
| 502 |
– |
if (present(stat)) stat = -1 |
| 503 |
– |
return |
| 504 |
– |
end if |
| 505 |
– |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
| 506 |
– |
if (alloc_stat /= 0 ) then |
| 507 |
– |
if (present(stat)) stat = -1 |
| 508 |
– |
return |
| 509 |
– |
end if |
| 510 |
– |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
| 511 |
– |
if (alloc_stat /= 0 ) then |
| 512 |
– |
if (present(stat)) stat = -1 |
| 513 |
– |
return |
| 514 |
– |
end if |
| 515 |
– |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
| 516 |
– |
if (alloc_stat /= 0 ) then |
| 517 |
– |
if (present(stat)) stat = -1 |
| 518 |
– |
return |
| 519 |
– |
end if |
| 520 |
– |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
| 521 |
– |
if (alloc_stat /= 0 ) then |
| 522 |
– |
if (present(stat)) stat = -1 |
| 523 |
– |
return |
| 524 |
– |
end if |
| 525 |
– |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
| 526 |
– |
if (alloc_stat /= 0 ) then |
| 527 |
– |
if (present(stat)) stat = -1 |
| 528 |
– |
return |
| 529 |
– |
end if |
| 530 |
– |
|
| 531 |
– |
|
| 532 |
– |
end subroutine allocate_EAMType |
| 533 |
– |
|
| 534 |
– |
|
| 535 |
– |
subroutine deallocate_EAMType(thisEAMType) |
| 536 |
– |
type (EAMtype), pointer :: thisEAMType |
| 537 |
– |
|
| 538 |
– |
! free Arrays in reverse order of allocation... |
| 539 |
– |
if(associated(thisEAMType%eam_phi_r_pp)) deallocate(thisEAMType%eam_phi_r_pp) |
| 540 |
– |
if(associated(thisEAMType%eam_rho_r_pp)) deallocate(thisEAMType%eam_rho_r_pp) |
| 541 |
– |
if(associated(thisEAMType%eam_Z_r_pp)) deallocate(thisEAMType%eam_Z_r_pp) |
| 542 |
– |
if(associated(thisEAMType%eam_F_rho_pp)) deallocate(thisEAMType%eam_F_rho_pp) |
| 543 |
– |
if(associated(thisEAMType%eam_phi_r)) deallocate(thisEAMType%eam_phi_r) |
| 544 |
– |
if(associated(thisEAMType%eam_rho_r)) deallocate(thisEAMType%eam_rho_r) |
| 545 |
– |
if(associated(thisEAMType%eam_Z_r)) deallocate(thisEAMType%eam_Z_r) |
| 546 |
– |
if(associated(thisEAMType%eam_F_rho)) deallocate(thisEAMType%eam_F_rho) |
| 547 |
– |
if(associated(thisEAMType%eam_rhovals)) deallocate(thisEAMType%eam_rhovals) |
| 548 |
– |
if(associated(thisEAMType%eam_rvals)) deallocate(thisEAMType%eam_rvals) |
| 549 |
– |
|
| 550 |
– |
end subroutine deallocate_EAMType |
| 551 |
– |
|
| 420 |
|
!! Calculates rho_r |
| 421 |
< |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
| 421 |
> |
subroutine calc_sc_prepair_rho(atom1,atom2,d,r,rijsq, rcut) |
| 422 |
|
integer :: atom1,atom2 |
| 423 |
|
real(kind = dp), dimension(3) :: d |
| 424 |
|
real(kind = dp), intent(inout) :: r |
| 425 |
< |
real(kind = dp), intent(inout) :: rijsq |
| 425 |
> |
real(kind = dp), intent(inout) :: rijsq, rcut |
| 426 |
|
! value of electron density rho do to atom i at atom j |
| 427 |
|
real(kind = dp) :: rho_i_at_j |
| 428 |
|
! value of electron density rho do to atom j at atom i |
| 429 |
|
real(kind = dp) :: rho_j_at_i |
| 430 |
|
|
| 431 |
|
! we don't use the derivatives, dummy variables |
| 432 |
< |
real( kind = dp) :: drho,d2rho |
| 433 |
< |
integer :: eam_err |
| 432 |
> |
real( kind = dp) :: drho |
| 433 |
> |
integer :: sc_err |
| 434 |
|
|
| 435 |
|
integer :: atid1,atid2 ! Global atid |
| 436 |
|
integer :: myid_atom1 ! EAM atid |
| 450 |
|
Atid2 = Atid(Atom2) |
| 451 |
|
#endif |
| 452 |
|
|
| 453 |
< |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
| 454 |
< |
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
| 453 |
> |
Myid_atom1 = SCList%atidtoSCtype(Atid1) |
| 454 |
> |
Myid_atom2 = SCList%atidtoSCtype(Atid2) |
| 455 |
|
|
| 588 |
– |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
| 456 |
|
|
| 457 |
|
|
| 458 |
< |
|
| 459 |
< |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
| 460 |
< |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
| 594 |
< |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
| 595 |
< |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
| 596 |
< |
r, rho_i_at_j,drho,d2rho) |
| 597 |
< |
|
| 598 |
< |
|
| 458 |
> |
rho_i_at_j = (MixingMap(Myid_atom1,Myid_atom2)%alpha/r)& |
| 459 |
> |
**MixingMap(Myid_atom1,Myid_atom2)%m |
| 460 |
> |
rho_j_at_i = rho_i_at_j |
| 461 |
|
|
| 462 |
|
#ifdef IS_MPI |
| 463 |
|
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
| 602 |
– |
#else |
| 603 |
– |
rho(atom2) = rho(atom2) + rho_i_at_j |
| 604 |
– |
#endif |
| 605 |
– |
! write(*,*) atom1,atom2,r,rho_i_at_j |
| 606 |
– |
endif |
| 607 |
– |
|
| 608 |
– |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
| 609 |
– |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
| 610 |
– |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
| 611 |
– |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
| 612 |
– |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
| 613 |
– |
r, rho_j_at_i,drho,d2rho) |
| 614 |
– |
|
| 615 |
– |
|
| 616 |
– |
|
| 617 |
– |
|
| 618 |
– |
#ifdef IS_MPI |
| 464 |
|
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
| 465 |
|
#else |
| 466 |
+ |
rho(atom2) = rho(atom2) + rho_i_at_j |
| 467 |
|
rho(atom1) = rho(atom1) + rho_j_at_i |
| 468 |
|
#endif |
| 623 |
– |
endif |
| 469 |
|
|
| 470 |
+ |
end subroutine calc_sc_prepair_rho |
| 471 |
|
|
| 472 |
|
|
| 473 |
< |
|
| 474 |
< |
|
| 629 |
< |
|
| 630 |
< |
end subroutine calc_eam_prepair_rho |
| 631 |
< |
|
| 632 |
< |
|
| 633 |
< |
|
| 634 |
< |
|
| 635 |
< |
!! Calculate the functional F(rho) for all local atoms |
| 636 |
< |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
| 473 |
> |
!! Calculate the rho_a for all local atoms |
| 474 |
> |
subroutine calc_sc_preforce_Frho(nlocal,pot) |
| 475 |
|
integer :: nlocal |
| 476 |
|
real(kind=dp) :: pot |
| 477 |
|
integer :: i,j |
| 478 |
|
integer :: atom |
| 479 |
|
real(kind=dp) :: U,U1,U2 |
| 480 |
|
integer :: atype1 |
| 481 |
< |
integer :: me,atid1 |
| 482 |
< |
integer :: n_rho_points |
| 481 |
> |
integer :: atid1 |
| 482 |
> |
integer :: myid |
| 483 |
|
|
| 484 |
|
|
| 485 |
|
cleanme = .true. |
| 486 |
|
!! Scatter the electron density from pre-pair calculation back to local atoms |
| 487 |
|
#ifdef IS_MPI |
| 488 |
< |
call scatter(rho_row,rho,plan_atom_row,eam_err) |
| 489 |
< |
if (eam_err /= 0 ) then |
| 488 |
> |
call scatter(rho_row,rho,plan_atom_row,sc_err) |
| 489 |
> |
if (sc_err /= 0 ) then |
| 490 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
| 491 |
|
call handleError(RoutineName,errMesg) |
| 492 |
|
endif |
| 493 |
< |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
| 494 |
< |
if (eam_err /= 0 ) then |
| 493 |
> |
call scatter(rho_col,rho_tmp,plan_atom_col,sc_err) |
| 494 |
> |
if (sc_err /= 0 ) then |
| 495 |
|
write(errMsg,*) " Error scattering rho_col into rho" |
| 496 |
|
call handleError(RoutineName,errMesg) |
| 497 |
+ |
|
| 498 |
|
endif |
| 499 |
|
|
| 500 |
|
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
| 502 |
|
|
| 503 |
|
|
| 504 |
|
|
| 505 |
< |
!! Calculate F(rho) and derivative |
| 505 |
> |
!! Calculate F(rho) and derivative |
| 506 |
|
do atom = 1, nlocal |
| 507 |
< |
atid1 = atid(atom) |
| 508 |
< |
me = eamList%atidToEAMtype(atid1) |
| 509 |
< |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
| 671 |
< |
! Check to see that the density is not greater than the larges rho we have calculated |
| 672 |
< |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
| 673 |
< |
call eam_splint(n_rho_points, & |
| 674 |
< |
EAMList%EAMParams(me)%eam_rhovals, & |
| 675 |
< |
EAMList%EAMParams(me)%eam_f_rho, & |
| 676 |
< |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
| 677 |
< |
rho(atom), & ! Actual Rho |
| 678 |
< |
u, u1, u2) |
| 679 |
< |
else |
| 680 |
< |
! Calculate F(rho with the largest available rho value |
| 681 |
< |
call eam_splint(n_rho_points, & |
| 682 |
< |
EAMList%EAMParams(me)%eam_rhovals, & |
| 683 |
< |
EAMList%EAMParams(me)%eam_f_rho, & |
| 684 |
< |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
| 685 |
< |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
| 686 |
< |
u,u1,u2) |
| 687 |
< |
end if |
| 507 |
> |
Myid = SCList%atidtoSctype(Atid(atom)) |
| 508 |
> |
frho(atom) = -SCList%SCTypes(Myid)%c * & |
| 509 |
> |
SCList%SCTypes(Myid)%epsilon * sqrt(rho(i)) |
| 510 |
|
|
| 511 |
< |
|
| 690 |
< |
frho(atom) = u |
| 691 |
< |
dfrhodrho(atom) = u1 |
| 692 |
< |
d2frhodrhodrho(atom) = u2 |
| 511 |
> |
dfrhodrho(atom) = 0.5_dp*frho(atom)/rho(atom) |
| 512 |
|
pot = pot + u |
| 694 |
– |
|
| 513 |
|
enddo |
| 514 |
|
|
| 697 |
– |
|
| 698 |
– |
|
| 515 |
|
#ifdef IS_MPI |
| 516 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
| 517 |
< |
call gather(frho,frho_row,plan_atom_row, eam_err) |
| 518 |
< |
if (eam_err /= 0) then |
| 517 |
> |
call gather(frho,frho_row,plan_atom_row, sc_err) |
| 518 |
> |
if (sc_err /= 0) then |
| 519 |
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
| 520 |
|
endif |
| 521 |
< |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
| 522 |
< |
if (eam_err /= 0) then |
| 521 |
> |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, sc_err) |
| 522 |
> |
if (sc_err /= 0) then |
| 523 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
| 524 |
|
endif |
| 525 |
< |
call gather(frho,frho_col,plan_atom_col, eam_err) |
| 526 |
< |
if (eam_err /= 0) then |
| 525 |
> |
call gather(frho,frho_col,plan_atom_col, sc_err) |
| 526 |
> |
if (sc_err /= 0) then |
| 527 |
|
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
| 528 |
|
endif |
| 529 |
< |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
| 530 |
< |
if (eam_err /= 0) then |
| 529 |
> |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, sc_err) |
| 530 |
> |
if (sc_err /= 0) then |
| 531 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 532 |
|
endif |
| 717 |
– |
|
| 718 |
– |
|
| 719 |
– |
|
| 720 |
– |
|
| 721 |
– |
|
| 722 |
– |
if (nmflag) then |
| 723 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
| 724 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
| 725 |
– |
endif |
| 533 |
|
#endif |
| 534 |
+ |
|
| 535 |
+ |
|
| 536 |
+ |
end subroutine calc_sc_preforce_Frho |
| 537 |
|
|
| 538 |
|
|
| 539 |
< |
end subroutine calc_eam_preforce_Frho |
| 540 |
< |
|
| 731 |
< |
|
| 732 |
< |
|
| 733 |
< |
|
| 734 |
< |
!! Does EAM pairwise Force calculation. |
| 735 |
< |
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 539 |
> |
!! Does Sutton-Chen pairwise Force calculation. |
| 540 |
> |
subroutine do_sc_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
| 541 |
|
pot, f, do_pot) |
| 542 |
|
!Arguments |
| 543 |
|
integer, intent(in) :: atom1, atom2 |
| 544 |
< |
real( kind = dp ), intent(in) :: rij, r2 |
| 544 |
> |
real( kind = dp ), intent(in) :: rij, r2, rcut |
| 545 |
|
real( kind = dp ) :: pot, sw, vpair |
| 546 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 547 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 550 |
|
logical, intent(in) :: do_pot |
| 551 |
|
|
| 552 |
|
real( kind = dp ) :: drdx,drdy,drdz |
| 553 |
< |
real( kind = dp ) :: d2 |
| 554 |
< |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
| 750 |
< |
real( kind = dp ) :: rha,drha,d2rha, dpha |
| 751 |
< |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
| 553 |
> |
real( kind = dp ) :: dvpdr |
| 554 |
> |
real( kind = dp ) :: drhodr |
| 555 |
|
real( kind = dp ) :: dudr |
| 556 |
< |
real( kind = dp ) :: rci,rcj |
| 556 |
> |
real( kind = dp ) :: rcij |
| 557 |
|
real( kind = dp ) :: drhoidr,drhojdr |
| 755 |
– |
real( kind = dp ) :: d2rhoidrdr |
| 756 |
– |
real( kind = dp ) :: d2rhojdrdr |
| 558 |
|
real( kind = dp ) :: Fx,Fy,Fz |
| 559 |
|
real( kind = dp ) :: r,d2pha,phb,d2phb |
| 560 |
< |
|
| 560 |
> |
real( kind = dp ) :: pot_temp,vptmp |
| 561 |
> |
real( kind = dp ) :: epsilonij,aij,nij,mij,vcij |
| 562 |
|
integer :: id1,id2 |
| 563 |
|
integer :: mytype_atom1 |
| 564 |
|
integer :: mytype_atom2 |
| 567 |
|
|
| 568 |
|
! write(*,*) "Frho: ", Frho(atom1) |
| 569 |
|
|
| 570 |
< |
phab = 0.0E0_DP |
| 570 |
> |
|
| 571 |
|
dvpdr = 0.0E0_DP |
| 770 |
– |
d2vpdrdr = 0.0E0_DP |
| 572 |
|
|
| 772 |
– |
if (rij .lt. EAM_rcut) then |
| 573 |
|
|
| 574 |
|
#ifdef IS_MPI |
| 575 |
|
atid1 = atid_row(atom1) |
| 579 |
|
atid2 = atid(atom2) |
| 580 |
|
#endif |
| 581 |
|
|
| 582 |
< |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
| 583 |
< |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
| 582 |
> |
mytype_atom1 = SCList%atidToSCType(atid1) |
| 583 |
> |
mytype_atom2 = SCList%atidTOSCType(atid2) |
| 584 |
|
|
| 785 |
– |
|
| 786 |
– |
! get cutoff for atom 1 |
| 787 |
– |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
| 788 |
– |
! get type specific cutoff for atom 2 |
| 789 |
– |
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
| 790 |
– |
|
| 585 |
|
drdx = d(1)/rij |
| 586 |
|
drdy = d(2)/rij |
| 587 |
|
drdz = d(3)/rij |
| 588 |
|
|
| 589 |
< |
if (rij.lt.rci) then |
| 590 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 591 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 592 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
| 593 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
| 594 |
< |
rij, rha,drha,d2rha) |
| 801 |
< |
!! Calculate Phi(r) for atom1. |
| 802 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
| 803 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
| 804 |
< |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
| 805 |
< |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
| 806 |
< |
rij, pha,dpha,d2pha) |
| 807 |
< |
endif |
| 589 |
> |
|
| 590 |
> |
epsilonij = MixingMap(mytype_atom1,mytype_atom2)%epsilon |
| 591 |
> |
aij = MixingMap(mytype_atom1,mytype_atom2)%alpha |
| 592 |
> |
nij = MixingMap(mytype_atom1,mytype_atom2)%n |
| 593 |
> |
mij = MixingMap(mytype_atom1,mytype_atom2)%m |
| 594 |
> |
vcij = MixingMap(mytype_atom1,mytype_atom2)%vpair_pot |
| 595 |
|
|
| 596 |
< |
if (rij.lt.rcj) then |
| 810 |
< |
! Calculate rho,drho and d2rho for atom1 |
| 811 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 812 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 813 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
| 814 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
| 815 |
< |
rij, rhb,drhb,d2rhb) |
| 596 |
> |
vptmp = epsilonij*((aij/r)**nij) |
| 597 |
|
|
| 817 |
– |
!! Calculate Phi(r) for atom2. |
| 818 |
– |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
| 819 |
– |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
| 820 |
– |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
| 821 |
– |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
| 822 |
– |
rij, phb,dphb,d2phb) |
| 823 |
– |
endif |
| 598 |
|
|
| 599 |
< |
if (rij.lt.rci) then |
| 600 |
< |
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 827 |
< |
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 828 |
< |
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 829 |
< |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
| 830 |
< |
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
| 831 |
< |
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
| 832 |
< |
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
| 833 |
< |
endif |
| 599 |
> |
dvpdr = -nij*vptmp/r |
| 600 |
> |
drhodr = -mij*((aij/r)**mij)/r |
| 601 |
|
|
| 602 |
< |
if (rij.lt.rcj) then |
| 603 |
< |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 604 |
< |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 605 |
< |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 606 |
< |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
| 607 |
< |
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
| 841 |
< |
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
| 842 |
< |
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
| 843 |
< |
endif |
| 602 |
> |
|
| 603 |
> |
dudr = drhodr*(dfrhodrho(atom1)+dfrhodrho(atom2)) & |
| 604 |
> |
+ dvpdr |
| 605 |
> |
|
| 606 |
> |
pot_temp = vptmp + vcij |
| 607 |
> |
|
| 608 |
|
|
| 845 |
– |
drhoidr = drha |
| 846 |
– |
drhojdr = drhb |
| 847 |
– |
|
| 848 |
– |
d2rhoidrdr = d2rha |
| 849 |
– |
d2rhojdrdr = d2rhb |
| 850 |
– |
|
| 851 |
– |
|
| 609 |
|
#ifdef IS_MPI |
| 610 |
< |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
| 610 |
> |
dudr = drhodr*(dfrhodrho_row(atom1)+dfrhodrho_col(atom2)) & |
| 611 |
|
+ dvpdr |
| 612 |
|
|
| 613 |
|
#else |
| 614 |
< |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
| 614 |
> |
dudr = drhodr*(dfrhodrho(atom1)+dfrhodrho(atom2)) & |
| 615 |
|
+ dvpdr |
| 859 |
– |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
| 616 |
|
#endif |
| 617 |
|
|
| 618 |
+ |
|
| 619 |
|
fx = dudr * drdx |
| 620 |
|
fy = dudr * drdy |
| 621 |
|
fz = dudr * drdz |
| 623 |
|
|
| 624 |
|
#ifdef IS_MPI |
| 625 |
|
if (do_pot) then |
| 626 |
< |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
| 627 |
< |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
| 626 |
> |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + (pot_temp)*0.5 |
| 627 |
> |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + (pot_temp)*0.5 |
| 628 |
|
end if |
| 629 |
|
|
| 630 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 637 |
|
#else |
| 638 |
|
|
| 639 |
|
if(do_pot) then |
| 640 |
< |
pot = pot + phab |
| 640 |
> |
pot = pot + pot_temp |
| 641 |
|
end if |
| 642 |
|
|
| 643 |
|
f(1,atom1) = f(1,atom1) + fx |
| 649 |
|
f(3,atom2) = f(3,atom2) - fz |
| 650 |
|
#endif |
| 651 |
|
|
| 652 |
< |
vpair = vpair + phab |
| 652 |
> |
|
| 653 |
|
#ifdef IS_MPI |
| 654 |
|
id1 = AtomRowToGlobal(atom1) |
| 655 |
|
id2 = AtomColToGlobal(atom2) |
| 666 |
|
|
| 667 |
|
endif |
| 668 |
|
|
| 912 |
– |
if (nmflag) then |
| 669 |
|
|
| 670 |
< |
drhoidr = drha |
| 915 |
< |
drhojdr = drhb |
| 916 |
< |
d2rhoidrdr = d2rha |
| 917 |
< |
d2rhojdrdr = d2rhb |
| 670 |
> |
end subroutine do_sc_pair |
| 671 |
|
|
| 919 |
– |
#ifdef IS_MPI |
| 920 |
– |
d2 = d2vpdrdr + & |
| 921 |
– |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
| 922 |
– |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
| 923 |
– |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
| 924 |
– |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
| 672 |
|
|
| 926 |
– |
#else |
| 673 |
|
|
| 674 |
< |
d2 = d2vpdrdr + & |
| 929 |
< |
d2rhoidrdr*dfrhodrho(atom2) + & |
| 930 |
< |
d2rhojdrdr*dfrhodrho(atom1) + & |
| 931 |
< |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
| 932 |
< |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
| 933 |
< |
#endif |
| 934 |
< |
end if |
| 935 |
< |
|
| 936 |
< |
endif |
| 937 |
< |
end subroutine do_eam_pair |
| 938 |
< |
|
| 939 |
< |
|
| 940 |
< |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
| 941 |
< |
|
| 942 |
< |
integer :: atype, nx, j |
| 943 |
< |
real( kind = DP ), dimension(:) :: xa |
| 944 |
< |
real( kind = DP ), dimension(:) :: ya |
| 945 |
< |
real( kind = DP ), dimension(:) :: yppa |
| 946 |
< |
real( kind = DP ) :: x, y |
| 947 |
< |
real( kind = DP ) :: dy, d2y |
| 948 |
< |
real( kind = DP ) :: del, h, a, b, c, d |
| 949 |
< |
integer :: pp_arraySize |
| 950 |
< |
|
| 951 |
< |
|
| 952 |
< |
! this spline code assumes that the x points are equally spaced |
| 953 |
< |
! do not attempt to use this code if they are not. |
| 954 |
< |
|
| 955 |
< |
|
| 956 |
< |
! find the closest point with a value below our own: |
| 957 |
< |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
| 958 |
< |
|
| 959 |
< |
! check to make sure we're inside the spline range: |
| 960 |
< |
if ((j.gt.nx).or.(j.lt.1)) then |
| 961 |
< |
write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j |
| 962 |
< |
call handleError(routineName,errMSG) |
| 963 |
< |
endif |
| 964 |
< |
! check to make sure we haven't screwed up the calculation of j: |
| 965 |
< |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
| 966 |
< |
if (j.ne.nx) then |
| 967 |
< |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
| 968 |
< |
call handleError(routineName,errMSG) |
| 969 |
< |
endif |
| 970 |
< |
endif |
| 971 |
< |
|
| 972 |
< |
del = xa(j+1) - x |
| 973 |
< |
h = xa(j+1) - xa(j) |
| 974 |
< |
|
| 975 |
< |
a = del / h |
| 976 |
< |
b = 1.0E0_DP - a |
| 977 |
< |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
| 978 |
< |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
| 979 |
< |
|
| 980 |
< |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
| 981 |
< |
|
| 982 |
< |
dy = (ya(j+1)-ya(j))/h & |
| 983 |
< |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
| 984 |
< |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
| 985 |
< |
|
| 986 |
< |
|
| 987 |
< |
d2y = a*yppa(j) + b*yppa(j+1) |
| 988 |
< |
|
| 989 |
< |
|
| 990 |
< |
end subroutine eam_splint |
| 991 |
< |
|
| 992 |
< |
|
| 993 |
< |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
| 994 |
< |
|
| 995 |
< |
|
| 996 |
< |
! yp1 and ypn are the first derivatives of y at the two endpoints |
| 997 |
< |
! if boundary is 'L' the lower derivative is used |
| 998 |
< |
! if boundary is 'U' the upper derivative is used |
| 999 |
< |
! if boundary is 'B' then both derivatives are used |
| 1000 |
< |
! if boundary is anything else, then both derivatives are assumed to be 0 |
| 1001 |
< |
|
| 1002 |
< |
integer :: nx, i, k, max_array_size |
| 1003 |
< |
|
| 1004 |
< |
real( kind = DP ), dimension(:) :: xa |
| 1005 |
< |
real( kind = DP ), dimension(:) :: ya |
| 1006 |
< |
real( kind = DP ), dimension(:) :: yppa |
| 1007 |
< |
real( kind = DP ), dimension(size(xa)) :: u |
| 1008 |
< |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
| 1009 |
< |
character(len=*) :: boundary |
| 1010 |
< |
|
| 1011 |
< |
! make sure the sizes match |
| 1012 |
< |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
| 1013 |
< |
call handleWarning("EAM_SPLINE","Array size mismatch") |
| 1014 |
< |
end if |
| 1015 |
< |
|
| 1016 |
< |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
| 1017 |
< |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
| 1018 |
< |
yppa(1) = -0.5E0_DP |
| 1019 |
< |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
| 1020 |
< |
ya(1))/(xa(2)-xa(1))-yp1) |
| 1021 |
< |
else |
| 1022 |
< |
yppa(1) = 0.0E0_DP |
| 1023 |
< |
u(1) = 0.0E0_DP |
| 1024 |
< |
endif |
| 1025 |
< |
|
| 1026 |
< |
do i = 2, nx - 1 |
| 1027 |
< |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
| 1028 |
< |
p = sig * yppa(i-1) + 2.0E0_DP |
| 1029 |
< |
yppa(i) = (sig - 1.0E0_DP) / p |
| 1030 |
< |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
| 1031 |
< |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
| 1032 |
< |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
| 1033 |
< |
enddo |
| 1034 |
< |
|
| 1035 |
< |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
| 1036 |
< |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
| 1037 |
< |
qn = 0.5E0_DP |
| 1038 |
< |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
| 1039 |
< |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
| 1040 |
< |
else |
| 1041 |
< |
qn = 0.0E0_DP |
| 1042 |
< |
un = 0.0E0_DP |
| 1043 |
< |
endif |
| 1044 |
< |
|
| 1045 |
< |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
| 1046 |
< |
|
| 1047 |
< |
do k = nx-1, 1, -1 |
| 1048 |
< |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
| 1049 |
< |
enddo |
| 1050 |
< |
|
| 1051 |
< |
end subroutine eam_spline |
| 1052 |
< |
|
| 1053 |
< |
end module eam |
| 674 |
> |
end module suttonchen |
