| 44 |
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module suttonchen |
| 47 |
+ |
use definitions |
| 48 |
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use simulation |
| 49 |
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use force_globals |
| 50 |
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use status |
| 51 |
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use atype_module |
| 52 |
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use vector_class |
| 53 |
+ |
use fForceOptions |
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+ |
use interpolation |
| 55 |
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#ifdef IS_MPI |
| 56 |
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use mpiSimulation |
| 57 |
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#endif |
| 60 |
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#define __FORTRAN90 |
| 61 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 62 |
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|
| 63 |
< |
INTEGER, PARAMETER :: DP = selected_real_kind(15) |
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> |
!! number of points for the spline approximations |
| 64 |
> |
INTEGER, PARAMETER :: np = 3000 |
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|
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logical, save :: SC_FF_initialized = .false. |
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integer, save :: SC_Mixing_Policy |
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real(kind = dp), save :: SC_rcut |
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logical, save :: haveRcut = .false. |
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< |
logical, save,:: haveMixingMap = .false. |
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> |
logical, save :: haveMixingMap = .false. |
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> |
logical, save :: useGeometricDistanceMixing = .false. |
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> |
logical, save :: cleanArrays = .true. |
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> |
logical, save :: arraysAllocated = .false. |
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+ |
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character(len = statusMsgSize) :: errMesg |
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integer :: sc_err |
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character(len = 200) :: errMsg |
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character(len=*), parameter :: RoutineName = "Sutton-Chen MODULE" |
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< |
!! Logical that determines if eam arrays should be zeroed |
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< |
logical :: cleanme = .true. |
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< |
logical :: nmflag = .false. |
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< |
|
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< |
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> |
|
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type, private :: SCtype |
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< |
integer :: atid |
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< |
real(kind=dp) :: c |
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< |
real(kind=dp) :: m |
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< |
real(kind=dp) :: n |
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< |
real(kind=dp) :: alpha |
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< |
real(kind=dp) :: epsilon |
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> |
integer :: atid |
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> |
real(kind=dp) :: c |
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> |
real(kind=dp) :: m |
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> |
real(kind=dp) :: n |
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> |
real(kind=dp) :: alpha |
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> |
real(kind=dp) :: epsilon |
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> |
real(kind=dp) :: sc_rcut |
| 90 |
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end type SCtype |
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+ |
|
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|
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– |
|
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!! Arrays for derivatives used in force calculation |
| 94 |
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real( kind = dp), dimension(:), allocatable :: rho |
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real( kind = dp), dimension(:), allocatable :: frho |
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real( kind = dp), dimension(:), allocatable :: dfrhodrho |
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< |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
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< |
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< |
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| 97 |
> |
|
| 98 |
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!! Arrays for MPI storage |
| 99 |
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#ifdef IS_MPI |
| 100 |
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real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
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real( kind = dp),save, dimension(:), allocatable :: rho_row |
| 105 |
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real( kind = dp),save, dimension(:), allocatable :: rho_col |
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real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
| 104 |
– |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col |
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– |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
| 107 |
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#endif |
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| 109 |
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type, private :: SCTypeList |
| 110 |
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integer :: nSCTypes = 0 |
| 111 |
< |
integer :: currentSCtype = 0 |
| 112 |
< |
|
| 113 |
< |
type (SCtype), pointer :: SCtypes(:) => null() |
| 113 |
< |
integer, pointer :: atidToSCtype(:) => null() |
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> |
integer :: currentSCtype = 0 |
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> |
type (SCtype), pointer :: SCtypes(:) => null() |
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> |
integer, pointer :: atidToSCtype(:) => null() |
| 114 |
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end type SCTypeList |
| 115 |
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type (SCTypeList), save :: SCList |
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| 118 |
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| 119 |
< |
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|
| 121 |
< |
type :: MixParameters |
| 118 |
> |
type:: MixParameters |
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real(kind=DP) :: alpha |
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real(kind=DP) :: epsilon |
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< |
real(kind=dp) :: sigma6 |
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> |
real(kind=DP) :: m |
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> |
real(Kind=DP) :: n |
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real(kind=dp) :: rCut |
| 124 |
< |
real(kind=dp) :: vpair_pot |
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> |
real(kind=dp) :: vCut |
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logical :: rCutWasSet = .false. |
| 126 |
< |
logical :: shiftedPot |
| 127 |
< |
logical :: isSoftCore = .false. |
| 126 |
> |
type(cubicSpline) :: V |
| 127 |
> |
type(cubicSpline) :: phi |
| 128 |
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end type MixParameters |
| 129 |
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| 130 |
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type(MixParameters), dimension(:,:), allocatable :: MixingMap |
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|
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– |
|
| 135 |
– |
|
| 136 |
– |
public :: init_SC_FF |
| 132 |
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public :: setCutoffSC |
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public :: do_SC_pair |
| 134 |
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public :: newSCtype |
| 135 |
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public :: calc_SC_prepair_rho |
| 136 |
+ |
public :: calc_SC_preforce_Frho |
| 137 |
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public :: clean_SC |
| 138 |
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public :: destroySCtypes |
| 139 |
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public :: getSCCut |
| 140 |
< |
public :: setSCDefaultCutoff |
| 141 |
< |
public :: setSCUniformCutoff |
| 140 |
> |
! public :: setSCDefaultCutoff |
| 141 |
> |
! public :: setSCUniformCutoff |
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> |
|
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contains |
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< |
subroutine newSCtype(c,m,n,alpha,epsilon,c_ident,status) |
| 148 |
< |
real (kind = dp ) :: lattice_constant |
| 149 |
< |
integer :: eam_nrho |
| 150 |
< |
real (kind = dp ) :: eam_drho |
| 151 |
< |
integer :: eam_nr |
| 152 |
< |
real (kind = dp ) :: eam_dr |
| 156 |
< |
real (kind = dp ) :: rcut |
| 157 |
< |
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 |
| 147 |
> |
subroutine newSCtype(c_ident,c,m,n,alpha,epsilon,status) |
| 148 |
> |
real (kind = dp ) :: c ! Density Scaling |
| 149 |
> |
real (kind = dp ) :: m ! Density Exponent |
| 150 |
> |
real (kind = dp ) :: n ! Pair Potential Exponent |
| 151 |
> |
real (kind = dp ) :: alpha ! Length Scaling |
| 152 |
> |
real (kind = dp ) :: epsilon ! Energy Scaling |
| 153 |
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integer :: c_ident |
| 154 |
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integer :: status |
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– |
|
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integer :: nAtypes,nSCTypes,myATID |
| 156 |
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integer :: maxVals |
| 157 |
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integer :: alloc_stat |
| 162 |
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!! Assume that atypes has already been set and get the total number of types in atypes |
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– |
!! Also assume that every member of atypes is a EAM model. |
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| 166 |
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| 167 |
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! check to see if this is the first time into |
| 168 |
< |
if (.not.associated(SCTypeList%EAMParams)) then |
| 169 |
< |
call getMatchingElementList(atypes, "is_SuttonChen", .true., nSCtypes, MatchList) |
| 170 |
< |
SCTypeList%nSCtypes = nSCtypes |
| 171 |
< |
allocate(SCTypeList%SCTypes(nSCTypes)) |
| 168 |
> |
if (.not.associated(SCList%SCTypes)) then |
| 169 |
> |
call getMatchingElementList(atypes, "is_SC", .true., nSCtypes, MatchList) |
| 170 |
> |
SCList%nSCtypes = nSCtypes |
| 171 |
> |
allocate(SCList%SCTypes(nSCTypes)) |
| 172 |
|
nAtypes = getSize(atypes) |
| 173 |
< |
allocate(SCTypeList%atidToSCType(nAtypes)) |
| 173 |
> |
allocate(SCList%atidToSCType(nAtypes)) |
| 174 |
|
end if |
| 175 |
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|
| 176 |
< |
SCTypeList%currentSCType = SCTypeList%currentSCType + 1 |
| 177 |
< |
current = SCTypeList%currentSCType |
| 176 |
> |
SCList%currentSCType = SCList%currentSCType + 1 |
| 177 |
> |
current = SCList%currentSCType |
| 178 |
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|
| 179 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 180 |
< |
SCTypeList%atidToSCType(myATID) = current |
| 190 |
< |
|
| 191 |
< |
|
| 180 |
> |
SCList%atidToSCType(myATID) = current |
| 181 |
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|
| 182 |
< |
SCTypeList%SCTypes(current)%atid = c_ident |
| 183 |
< |
SCTypeList%SCTypes(current)%alpha = alpha |
| 184 |
< |
SCTypeList%SCTypes(current)%c = c |
| 185 |
< |
SCTypeList%SCTypes(current)%m = m |
| 186 |
< |
SCTypeList%SCTypes(current)%n = n |
| 187 |
< |
SCTypeList%SCTypes(current)%epsilon = epsilon |
| 182 |
> |
SCList%SCTypes(current)%atid = c_ident |
| 183 |
> |
SCList%SCTypes(current)%alpha = alpha |
| 184 |
> |
SCList%SCTypes(current)%c = c |
| 185 |
> |
SCList%SCTypes(current)%m = m |
| 186 |
> |
SCList%SCTypes(current)%n = n |
| 187 |
> |
SCList%SCTypes(current)%epsilon = epsilon |
| 188 |
|
end subroutine newSCtype |
| 189 |
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|
| 190 |
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| 191 |
|
subroutine destroySCTypes() |
| 192 |
< |
|
| 193 |
< |
|
| 194 |
< |
if(allocated(SCTypeList)) deallocate(SCTypeList) |
| 195 |
< |
|
| 196 |
< |
|
| 192 |
> |
if (associated(SCList%SCtypes)) then |
| 193 |
> |
deallocate(SCList%SCTypes) |
| 194 |
> |
SCList%SCTypes=>null() |
| 195 |
> |
end if |
| 196 |
> |
if (associated(SCList%atidToSCtype)) then |
| 197 |
> |
deallocate(SCList%atidToSCtype) |
| 198 |
> |
SCList%atidToSCtype=>null() |
| 199 |
> |
end if |
| 200 |
> |
! Reset Capacity |
| 201 |
> |
SCList%nSCTypes = 0 |
| 202 |
> |
SCList%currentSCtype=0 |
| 203 |
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|
| 204 |
|
end subroutine destroySCTypes |
| 205 |
|
|
| 211 |
– |
|
| 212 |
– |
|
| 206 |
|
function getSCCut(atomID) result(cutValue) |
| 207 |
|
integer, intent(in) :: atomID |
| 208 |
< |
integer :: eamID |
| 208 |
> |
integer :: scID |
| 209 |
|
real(kind=dp) :: cutValue |
| 210 |
|
|
| 211 |
< |
eamID = SCTypeList%atidToEAMType(atomID) |
| 212 |
< |
cutValue = SCTypeList%EAMParams(eamID)%eam_rcut |
| 211 |
> |
scID = SCList%atidToSCType(atomID) |
| 212 |
> |
cutValue = 2.0_dp * SCList%SCTypes(scID)%alpha |
| 213 |
|
end function getSCCut |
| 214 |
|
|
| 222 |
– |
|
| 223 |
– |
|
| 224 |
– |
|
| 215 |
|
subroutine createMixingMap() |
| 216 |
< |
integer :: nSCtypes, i, j |
| 217 |
< |
real ( kind = dp ) :: e1, e2,m1,m2,alpha1,alpha2,n1,n2 |
| 218 |
< |
real ( kind = dp ) :: rcut6, tp6, tp12 |
| 219 |
< |
logical :: isSoftCore1, isSoftCore2, doShift |
| 216 |
> |
integer :: nSCtypes, i, j, k |
| 217 |
> |
real ( kind = dp ) :: e1, e2, m1, m2, alpha1, alpha2, n1, n2 |
| 218 |
> |
real ( kind = dp ) :: epsilon, m, n, alpha, rCut, vCut, dr, r |
| 219 |
> |
real ( kind = dp ), dimension(np) :: rvals, vvals, phivals |
| 220 |
|
|
| 221 |
|
if (SCList%currentSCtype == 0) then |
| 222 |
|
call handleError("SuttonChen", "No members in SCMap") |
| 228 |
|
if (.not. allocated(MixingMap)) then |
| 229 |
|
allocate(MixingMap(nSCtypes, nSCtypes)) |
| 230 |
|
endif |
| 231 |
< |
|
| 231 |
> |
useGeometricDistanceMixing = usesGeometricDistanceMixing() |
| 232 |
|
do i = 1, nSCtypes |
| 233 |
|
|
| 234 |
|
e1 = SCList%SCtypes(i)%epsilon |
| 236 |
|
n1 = SCList%SCtypes(i)%n |
| 237 |
|
alpha1 = SCList%SCtypes(i)%alpha |
| 238 |
|
|
| 239 |
< |
do j = i, nSCtypes |
| 239 |
> |
do j = 1, nSCtypes |
| 240 |
|
|
| 251 |
– |
|
| 241 |
|
e2 = SCList%SCtypes(j)%epsilon |
| 242 |
|
m2 = SCList%SCtypes(j)%m |
| 243 |
|
n2 = SCList%SCtypes(j)%n |
| 244 |
|
alpha2 = SCList%SCtypes(j)%alpha |
| 245 |
|
|
| 246 |
< |
MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
| 247 |
< |
MixingMap(i,j)%m = 0.5_dp*(m1+m2) |
| 248 |
< |
MixingMap(i,j)%n = 0.5_dp*(n1+n2) |
| 249 |
< |
MixingMap(i,j)%alpha = 0.5_dp*(alpha1+alpha2) |
| 250 |
< |
MixingMap(i,j)%rcut = 2.0_dp *MixingMap(i,j)%alpha |
| 251 |
< |
MixingMap(i,j)%vpair_rcut = MixingMap%epsilon(i,j)* & |
| 252 |
< |
(MixingMap%alpha(i,j)/MixingMap(i,j)%rcut)**MixingMap(i,j)%n |
| 246 |
> |
if (useGeometricDistanceMixing) then |
| 247 |
> |
alpha = sqrt(alpha1 * alpha2) !SC formulation |
| 248 |
> |
else |
| 249 |
> |
alpha = 0.5_dp * (alpha1 + alpha2) ! Goddard formulation |
| 250 |
> |
endif |
| 251 |
> |
rcut = 2.0_dp * alpha |
| 252 |
> |
epsilon = sqrt(e1 * e2) |
| 253 |
> |
m = 0.5_dp*(m1+m2) |
| 254 |
> |
n = 0.5_dp*(n1+n2) |
| 255 |
|
|
| 256 |
+ |
dr = (rCut) / dble(np-1) |
| 257 |
+ |
rvals(1) = 0.0_dp |
| 258 |
+ |
vvals(1) = 0.0_dp |
| 259 |
+ |
phivals(1) = 0.0_dp |
| 260 |
+ |
|
| 261 |
+ |
do k = 2, np |
| 262 |
+ |
r = dble(k-1)*dr |
| 263 |
+ |
rvals(k) = r |
| 264 |
+ |
vvals(k) = epsilon*((alpha/r)**n) |
| 265 |
+ |
phivals(k) = (alpha/r)**m |
| 266 |
+ |
enddo |
| 267 |
+ |
|
| 268 |
+ |
vCut = epsilon*((alpha/rCut)**n) |
| 269 |
+ |
|
| 270 |
+ |
call newSpline(MixingMap(i,j)%V, rvals, vvals, .true.) |
| 271 |
+ |
call newSpline(MixingMap(i,j)%phi, rvals, phivals, .true.) |
| 272 |
+ |
|
| 273 |
+ |
MixingMap(i,j)%epsilon = epsilon |
| 274 |
+ |
MixingMap(i,j)%m = m |
| 275 |
+ |
MixingMap(i,j)%n = n |
| 276 |
+ |
MixingMap(i,j)%alpha = alpha |
| 277 |
+ |
MixingMap(i,j)%rCut = rcut |
| 278 |
+ |
MixingMap(i,j)%vCut = vCut |
| 279 |
|
enddo |
| 280 |
|
enddo |
| 281 |
|
|
| 286 |
|
|
| 287 |
|
!! routine checks to see if array is allocated, deallocates array if allocated |
| 288 |
|
!! and then creates the array to the required size |
| 289 |
< |
subroutine allocateSC(status) |
| 290 |
< |
integer, intent(out) :: status |
| 289 |
> |
subroutine allocateSC() |
| 290 |
> |
integer :: status |
| 291 |
|
|
| 292 |
|
#ifdef IS_MPI |
| 293 |
|
integer :: nAtomsInRow |
| 295 |
|
#endif |
| 296 |
|
integer :: alloc_stat |
| 297 |
|
|
| 298 |
< |
|
| 298 |
> |
|
| 299 |
|
status = 0 |
| 300 |
|
#ifdef IS_MPI |
| 301 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 302 |
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 303 |
|
#endif |
| 304 |
|
|
| 291 |
– |
|
| 292 |
– |
|
| 305 |
|
if (allocated(frho)) deallocate(frho) |
| 306 |
|
allocate(frho(nlocal),stat=alloc_stat) |
| 307 |
|
if (alloc_stat /= 0) then |
| 308 |
|
status = -1 |
| 297 |
– |
return |
| 309 |
|
end if |
| 310 |
|
|
| 311 |
|
if (allocated(rho)) deallocate(rho) |
| 312 |
|
allocate(rho(nlocal),stat=alloc_stat) |
| 313 |
|
if (alloc_stat /= 0) then |
| 314 |
|
status = -1 |
| 304 |
– |
return |
| 315 |
|
end if |
| 316 |
|
|
| 317 |
|
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
| 318 |
|
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
| 319 |
|
if (alloc_stat /= 0) then |
| 320 |
|
status = -1 |
| 311 |
– |
return |
| 321 |
|
end if |
| 322 |
|
|
| 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 |
– |
|
| 323 |
|
#ifdef IS_MPI |
| 324 |
|
|
| 325 |
|
if (allocated(rho_tmp)) deallocate(rho_tmp) |
| 326 |
|
allocate(rho_tmp(nlocal),stat=alloc_stat) |
| 327 |
|
if (alloc_stat /= 0) then |
| 328 |
|
status = -1 |
| 327 |
– |
return |
| 329 |
|
end if |
| 330 |
|
|
| 331 |
|
|
| 333 |
|
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
| 334 |
|
if (alloc_stat /= 0) then |
| 335 |
|
status = -1 |
| 335 |
– |
return |
| 336 |
|
end if |
| 337 |
|
if (allocated(rho_row)) deallocate(rho_row) |
| 338 |
|
allocate(rho_row(nAtomsInRow),stat=alloc_stat) |
| 339 |
|
if (alloc_stat /= 0) then |
| 340 |
|
status = -1 |
| 341 |
– |
return |
| 341 |
|
end if |
| 342 |
|
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
| 343 |
|
allocate(dfrhodrho_row(nAtomsInRow),stat=alloc_stat) |
| 344 |
|
if (alloc_stat /= 0) then |
| 345 |
|
status = -1 |
| 347 |
– |
return |
| 346 |
|
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 |
| 347 |
|
|
| 348 |
|
|
| 349 |
|
! Now do column arrays |
| 352 |
|
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
| 353 |
|
if (alloc_stat /= 0) then |
| 354 |
|
status = -1 |
| 363 |
– |
return |
| 355 |
|
end if |
| 356 |
|
if (allocated(rho_col)) deallocate(rho_col) |
| 357 |
|
allocate(rho_col(nAtomsInCol),stat=alloc_stat) |
| 358 |
|
if (alloc_stat /= 0) then |
| 359 |
|
status = -1 |
| 369 |
– |
return |
| 360 |
|
end if |
| 361 |
|
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
| 362 |
|
allocate(dfrhodrho_col(nAtomsInCol),stat=alloc_stat) |
| 363 |
|
if (alloc_stat /= 0) then |
| 364 |
|
status = -1 |
| 375 |
– |
return |
| 365 |
|
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 |
| 366 |
|
|
| 367 |
|
#endif |
| 368 |
< |
|
| 369 |
< |
end subroutine allocateSC |
| 370 |
< |
|
| 371 |
< |
!! C sets rcut to be the largest cutoff of any atype |
| 372 |
< |
!! present in this simulation. Doesn't include all atypes |
| 390 |
< |
!! sim knows about, just those in the simulation. |
| 391 |
< |
subroutine setCutoffSC(rcut, status) |
| 392 |
< |
real(kind=dp) :: rcut |
| 393 |
< |
integer :: status |
| 394 |
< |
status = 0 |
| 368 |
> |
if (status == -1) then |
| 369 |
> |
call handleError("SuttonChen:allocateSC","Error in allocating SC arrays") |
| 370 |
> |
end if |
| 371 |
> |
arraysAllocated = .true. |
| 372 |
> |
end subroutine allocateSC |
| 373 |
|
|
| 374 |
+ |
subroutine setCutoffSC(rcut) |
| 375 |
+ |
real(kind=dp) :: rcut |
| 376 |
|
SC_rcut = rcut |
| 397 |
– |
|
| 377 |
|
end subroutine setCutoffSC |
| 378 |
< |
|
| 379 |
< |
|
| 380 |
< |
|
| 381 |
< |
subroutine clean_EAM() |
| 382 |
< |
|
| 378 |
> |
|
| 379 |
> |
!! This array allocates module arrays if needed and builds mixing map. |
| 380 |
> |
subroutine clean_SC() |
| 381 |
> |
if (.not.arraysAllocated) call allocateSC() |
| 382 |
> |
if (.not.haveMixingMap) call createMixingMap() |
| 383 |
|
! clean non-IS_MPI first |
| 384 |
|
frho = 0.0_dp |
| 385 |
|
rho = 0.0_dp |
| 394 |
|
dfrhodrho_row = 0.0_dp |
| 395 |
|
dfrhodrho_col = 0.0_dp |
| 396 |
|
#endif |
| 397 |
< |
end subroutine clean_EAM |
| 397 |
> |
end subroutine clean_SC |
| 398 |
|
|
| 420 |
– |
|
| 421 |
– |
|
| 399 |
|
!! Calculates rho_r |
| 400 |
< |
subroutine calc_sc_prepair_rho(atom1,atom2,d,r,rijsq) |
| 400 |
> |
subroutine calc_sc_prepair_rho(atom1, atom2, d, r, rijsq, rcut) |
| 401 |
|
integer :: atom1,atom2 |
| 402 |
|
real(kind = dp), dimension(3) :: d |
| 403 |
|
real(kind = dp), intent(inout) :: r |
| 404 |
< |
real(kind = dp), intent(inout) :: rijsq |
| 404 |
> |
real(kind = dp), intent(inout) :: rijsq, rcut |
| 405 |
|
! value of electron density rho do to atom i at atom j |
| 406 |
|
real(kind = dp) :: rho_i_at_j |
| 407 |
|
! value of electron density rho do to atom j at atom i |
| 408 |
|
real(kind = dp) :: rho_j_at_i |
| 409 |
|
|
| 410 |
|
! we don't use the derivatives, dummy variables |
| 411 |
< |
real( kind = dp) :: drho,d2rho |
| 411 |
> |
real( kind = dp) :: drho |
| 412 |
|
integer :: sc_err |
| 413 |
|
|
| 414 |
|
integer :: atid1,atid2 ! Global atid |
| 418 |
|
|
| 419 |
|
! check to see if we need to be cleaned at the start of a force loop |
| 420 |
|
|
| 421 |
+ |
if (cleanArrays) call clean_SC() |
| 422 |
+ |
cleanArrays = .false. |
| 423 |
|
|
| 445 |
– |
|
| 446 |
– |
|
| 424 |
|
#ifdef IS_MPI |
| 425 |
|
Atid1 = Atid_row(Atom1) |
| 426 |
|
Atid2 = Atid_col(Atom2) |
| 429 |
|
Atid2 = Atid(Atom2) |
| 430 |
|
#endif |
| 431 |
|
|
| 432 |
< |
Myid_atom1 = SCTypeList%atidtoSCtype(Atid1) |
| 433 |
< |
Myid_atom2 = SCTypeList%atidtoSCtype(Atid2) |
| 432 |
> |
Myid_atom1 = SCList%atidtoSCtype(Atid1) |
| 433 |
> |
Myid_atom2 = SCList%atidtoSCtype(Atid2) |
| 434 |
> |
|
| 435 |
> |
call lookupUniformSpline(MixingMap(myid_atom1,myid_atom2)%phi, r, & |
| 436 |
> |
rho_i_at_j) |
| 437 |
> |
rho_j_at_i = rho_i_at_j |
| 438 |
|
|
| 458 |
– |
|
| 459 |
– |
|
| 460 |
– |
rho_i_at_j = (MixingMap(Myid_atom1,Myid_atom2)%alpha/r)& |
| 461 |
– |
**MixingMap(Myid_atom1,Myid_atom2)%m |
| 462 |
– |
rho_j_at_i = rho_i_at_j |
| 463 |
– |
|
| 439 |
|
#ifdef IS_MPI |
| 440 |
< |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
| 441 |
< |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
| 440 |
> |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
| 441 |
> |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
| 442 |
|
#else |
| 443 |
< |
rho(atom2) = rho(atom2) + rho_i_at_j |
| 444 |
< |
rho(atom1) = rho(atom1) + rho_j_at_i |
| 443 |
> |
rho(atom2) = rho(atom2) + rho_i_at_j |
| 444 |
> |
rho(atom1) = rho(atom1) + rho_j_at_i |
| 445 |
|
#endif |
| 446 |
< |
|
| 446 |
> |
|
| 447 |
|
end subroutine calc_sc_prepair_rho |
| 448 |
|
|
| 449 |
|
|
| 450 |
< |
!! Calculate the rho_a for all local atoms |
| 451 |
< |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
| 450 |
> |
!! Calculate the rho_a for all local atoms |
| 451 |
> |
subroutine calc_sc_preforce_Frho(nlocal,pot) |
| 452 |
|
integer :: nlocal |
| 453 |
|
real(kind=dp) :: pot |
| 454 |
|
integer :: i,j |
| 455 |
|
integer :: atom |
| 481 |
– |
real(kind=dp) :: U,U1,U2 |
| 456 |
|
integer :: atype1 |
| 457 |
< |
integer :: me,atid1 |
| 458 |
< |
integer :: n_rho_points |
| 457 |
> |
integer :: atid1 |
| 458 |
> |
integer :: myid |
| 459 |
|
|
| 460 |
< |
|
| 461 |
< |
cleanme = .true. |
| 488 |
< |
!! Scatter the electron density from pre-pair calculation back to local atoms |
| 460 |
> |
!! Scatter the electron density from pre-pair calculation back to |
| 461 |
> |
!! local atoms |
| 462 |
|
#ifdef IS_MPI |
| 463 |
|
call scatter(rho_row,rho,plan_atom_row,sc_err) |
| 464 |
|
if (sc_err /= 0 ) then |
| 474 |
|
|
| 475 |
|
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
| 476 |
|
#endif |
| 477 |
< |
|
| 505 |
< |
|
| 506 |
< |
|
| 477 |
> |
|
| 478 |
|
!! Calculate F(rho) and derivative |
| 479 |
|
do atom = 1, nlocal |
| 480 |
< |
Myid = ScTypeList%atidtoSctype(Atid(atom)) |
| 481 |
< |
frho(atom) = -MixingMap(Myid,Myid)%c * MixingMap(Myid,Myid)%epsilon & |
| 482 |
< |
* sqrt(rho(i)) |
| 480 |
> |
Myid = SCList%atidtoSctype(Atid(atom)) |
| 481 |
> |
frho(atom) = - SCList%SCTypes(Myid)%c * & |
| 482 |
> |
SCList%SCTypes(Myid)%epsilon * sqrt(rho(atom)) |
| 483 |
> |
|
| 484 |
|
dfrhodrho(atom) = 0.5_dp*frho(atom)/rho(atom) |
| 485 |
< |
d2frhodrhodrho(atom) = -0.5_dp*dfrhodrho(atom)/rho(atom) |
| 486 |
< |
pot = pot + u |
| 485 |
> |
|
| 486 |
> |
pot = pot + frho(atom) |
| 487 |
|
enddo |
| 488 |
|
|
| 489 |
< |
#ifdef IS_MPI |
| 489 |
> |
#ifdef IS_MPI |
| 490 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
| 491 |
|
call gather(frho,frho_row,plan_atom_row, sc_err) |
| 492 |
|
if (sc_err /= 0) then |
| 504 |
|
if (sc_err /= 0) then |
| 505 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 506 |
|
endif |
| 535 |
– |
|
| 536 |
– |
if (nmflag) then |
| 537 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
| 538 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
| 539 |
– |
endif |
| 507 |
|
#endif |
| 508 |
|
|
| 509 |
|
|
| 510 |
< |
end subroutine calc_eam_preforce_Frho |
| 511 |
< |
|
| 545 |
< |
|
| 510 |
> |
end subroutine calc_sc_preforce_Frho |
| 511 |
> |
|
| 512 |
|
!! Does Sutton-Chen pairwise Force calculation. |
| 513 |
< |
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 513 |
> |
subroutine do_sc_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
| 514 |
|
pot, f, do_pot) |
| 515 |
|
!Arguments |
| 516 |
|
integer, intent(in) :: atom1, atom2 |
| 517 |
< |
real( kind = dp ), intent(in) :: rij, r2 |
| 517 |
> |
real( kind = dp ), intent(in) :: rij, r2, rcut |
| 518 |
|
real( kind = dp ) :: pot, sw, vpair |
| 519 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 520 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 522 |
|
|
| 523 |
|
logical, intent(in) :: do_pot |
| 524 |
|
|
| 525 |
< |
real( kind = dp ) :: drdx,drdy,drdz |
| 526 |
< |
real( kind = dp ) :: d2 |
| 527 |
< |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
| 528 |
< |
real( kind = dp ) :: rha,drha,d2rha, dpha |
| 563 |
< |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
| 564 |
< |
real( kind = dp ) :: dudr |
| 565 |
< |
real( kind = dp ) :: rcij |
| 566 |
< |
real( kind = dp ) :: drhoidr,drhojdr |
| 567 |
< |
real( kind = dp ) :: d2rhoidrdr |
| 568 |
< |
real( kind = dp ) :: d2rhojdrdr |
| 525 |
> |
real( kind = dp ) :: drdx, drdy, drdz |
| 526 |
> |
real( kind = dp ) :: dvpdr |
| 527 |
> |
real( kind = dp ) :: rhtmp, drhodr |
| 528 |
> |
real( kind = dp ) :: dudr |
| 529 |
|
real( kind = dp ) :: Fx,Fy,Fz |
| 530 |
< |
real( kind = dp ) :: r,d2pha,phb,d2phb |
| 531 |
< |
|
| 532 |
< |
integer :: id1,id2 |
| 530 |
> |
real( kind = dp ) :: pot_temp, vptmp |
| 531 |
> |
real( kind = dp ) :: rcij, vcij |
| 532 |
> |
integer :: id1, id2 |
| 533 |
|
integer :: mytype_atom1 |
| 534 |
|
integer :: mytype_atom2 |
| 535 |
< |
integer :: atid1,atid2 |
| 535 |
> |
integer :: atid1, atid2 |
| 536 |
|
!Local Variables |
| 537 |
+ |
|
| 538 |
+ |
cleanArrays = .true. |
| 539 |
|
|
| 578 |
– |
! write(*,*) "Frho: ", Frho(atom1) |
| 579 |
– |
|
| 580 |
– |
phab = 0.0E0_DP |
| 581 |
– |
dvpdr = 0.0E0_DP |
| 582 |
– |
d2vpdrdr = 0.0E0_DP |
| 583 |
– |
|
| 584 |
– |
|
| 540 |
|
#ifdef IS_MPI |
| 541 |
|
atid1 = atid_row(atom1) |
| 542 |
|
atid2 = atid_col(atom2) |
| 545 |
|
atid2 = atid(atom2) |
| 546 |
|
#endif |
| 547 |
|
|
| 548 |
< |
mytype_atom1 = SCTypeList%atidToSCType(atid1) |
| 549 |
< |
mytype_atom2 = SCTypeList%atidTOSCType(atid2) |
| 548 |
> |
mytype_atom1 = SCList%atidToSCType(atid1) |
| 549 |
> |
mytype_atom2 = SCList%atidTOSCType(atid2) |
| 550 |
|
|
| 551 |
|
drdx = d(1)/rij |
| 552 |
|
drdy = d(2)/rij |
| 553 |
|
drdz = d(3)/rij |
| 599 |
– |
|
| 554 |
|
|
| 555 |
< |
epsilonij = MixingMap(mytype_atom1,mytype_atom2)%epsilon |
| 556 |
< |
aij = MixingMap(mytype_atom1,mytype_atom2)%alpha |
| 603 |
< |
nij = MixingMap(mytype_atom1,mytype_atom2)%n |
| 604 |
< |
mij = MixingMap(mytype_atom1,mytype_atom2)%m |
| 605 |
< |
vcij = MixingMap(mytype_atom1,mytype_atom2)%vpair_pot |
| 606 |
< |
|
| 607 |
< |
vptmp = dij*((aij/r)**nij) |
| 608 |
< |
|
| 609 |
< |
|
| 610 |
< |
dvpdr = -nij*vptmp/r |
| 611 |
< |
d2vpdrdr = -dvpdr*(nij+1.0d0)/r |
| 555 |
> |
rcij = MixingMap(mytype_atom1,mytype_atom2)%rCut |
| 556 |
> |
vcij = MixingMap(mytype_atom1,mytype_atom2)%vCut |
| 557 |
|
|
| 558 |
< |
drhodr = -mij*((aij/r)**mij)/r |
| 559 |
< |
d2rhodrdr = -drhodr*(mij+1.0d0)/r |
| 615 |
< |
|
| 616 |
< |
dudr = drhodr*(dfrhodrho(i)+dfrhodrho(j)) & |
| 617 |
< |
+ dvpdr |
| 618 |
< |
|
| 619 |
< |
|
| 558 |
> |
call lookupUniformSpline1d(MixingMap(mytype_atom1, mytype_atom2)%phi, & |
| 559 |
> |
rij, rhtmp, drhodr) |
| 560 |
|
|
| 561 |
+ |
call lookupUniformSpline1d(MixingMap(mytype_atom1, mytype_atom2)%V, & |
| 562 |
+ |
rij, vptmp, dvpdr) |
| 563 |
+ |
|
| 564 |
|
#ifdef IS_MPI |
| 565 |
< |
dudr = drhodr*(dfrhodrho_row(atom1)+dfrhodrho_col(atom2)) & |
| 623 |
< |
+ dvpdr |
| 624 |
< |
|
| 565 |
> |
dudr = drhodr*(dfrhodrho_row(atom1) + dfrhodrho_col(atom2)) + dvpdr |
| 566 |
|
#else |
| 567 |
< |
dudr = drhodr*(dfrhodrho(atom1)+dfrhodrho(atom2)) & |
| 627 |
< |
+ dvpdr |
| 567 |
> |
dudr = drhodr*(dfrhodrho(atom1)+ dfrhodrho(atom2)) + dvpdr |
| 568 |
|
#endif |
| 569 |
< |
|
| 570 |
< |
|
| 569 |
> |
|
| 570 |
> |
pot_temp = vptmp - vcij |
| 571 |
> |
|
| 572 |
|
fx = dudr * drdx |
| 573 |
|
fy = dudr * drdy |
| 574 |
|
fz = dudr * drdz |
| 575 |
|
|
| 635 |
– |
|
| 576 |
|
#ifdef IS_MPI |
| 577 |
|
if (do_pot) then |
| 578 |
< |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
| 579 |
< |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
| 578 |
> |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + (pot_temp)*0.5 |
| 579 |
> |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + (pot_temp)*0.5 |
| 580 |
|
end if |
| 581 |
|
|
| 582 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 589 |
|
#else |
| 590 |
|
|
| 591 |
|
if(do_pot) then |
| 592 |
< |
pot = pot + phab |
| 592 |
> |
pot = pot + pot_temp |
| 593 |
|
end if |
| 594 |
|
|
| 595 |
|
f(1,atom1) = f(1,atom1) + fx |
| 601 |
|
f(3,atom2) = f(3,atom2) - fz |
| 602 |
|
#endif |
| 603 |
|
|
| 604 |
< |
vpair = vpair + phab |
| 604 |
> |
|
| 605 |
|
#ifdef IS_MPI |
| 606 |
|
id1 = AtomRowToGlobal(atom1) |
| 607 |
|
id2 = AtomColToGlobal(atom2) |
| 617 |
|
fpair(3) = fpair(3) + fz |
| 618 |
|
|
| 619 |
|
endif |
| 620 |
< |
|
| 681 |
< |
if (nmflag) then |
| 682 |
< |
|
| 683 |
< |
drhoidr = drha |
| 684 |
< |
drhojdr = drhb |
| 685 |
< |
d2rhoidrdr = d2rha |
| 686 |
< |
d2rhojdrdr = d2rhb |
| 687 |
< |
|
| 688 |
< |
#ifdef IS_MPI |
| 689 |
< |
d2 = d2vpdrdr + & |
| 690 |
< |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
| 691 |
< |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
| 692 |
< |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
| 693 |
< |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
| 694 |
< |
|
| 695 |
< |
#else |
| 696 |
< |
|
| 697 |
< |
d2 = d2vpdrdr + & |
| 698 |
< |
d2rhoidrdr*dfrhodrho(atom2) + & |
| 699 |
< |
d2rhojdrdr*dfrhodrho(atom1) + & |
| 700 |
< |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
| 701 |
< |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
| 702 |
< |
#endif |
| 703 |
< |
end if |
| 704 |
< |
|
| 705 |
< |
endif |
| 706 |
< |
end subroutine do_eam_pair |
| 707 |
< |
|
| 708 |
< |
|
| 709 |
< |
|
| 620 |
> |
end subroutine do_sc_pair |
| 621 |
|
end module suttonchen |
