44 |
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45 |
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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 |
54 |
+ |
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) |
63 |
> |
!! number of points for the spline approximations |
64 |
> |
INTEGER, PARAMETER :: np = 3000 |
65 |
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|
66 |
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logical, save :: SC_FF_initialized = .false. |
67 |
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integer, save :: SC_Mixing_Policy |
68 |
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real(kind = dp), save :: SC_rcut |
69 |
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logical, save :: haveRcut = .false. |
70 |
< |
logical, save,:: haveMixingMap = .false. |
70 |
> |
logical, save :: haveMixingMap = .false. |
71 |
> |
logical, save :: useGeometricDistanceMixing = .false. |
72 |
> |
logical, save :: cleanArrays = .true. |
73 |
> |
logical, save :: arraysAllocated = .false. |
74 |
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|
75 |
+ |
|
76 |
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character(len = statusMsgSize) :: errMesg |
77 |
< |
integer :: eam_err |
77 |
> |
integer :: sc_err |
78 |
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|
79 |
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character(len = 200) :: errMsg |
80 |
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character(len=*), parameter :: RoutineName = "Sutton-Chen MODULE" |
81 |
< |
!! Logical that determines if eam arrays should be zeroed |
74 |
< |
logical :: cleanme = .true. |
75 |
< |
logical :: nmflag = .false. |
76 |
< |
|
77 |
< |
|
81 |
> |
|
82 |
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type, private :: SCtype |
83 |
< |
integer :: atid |
84 |
< |
real(kind=dp) :: c |
85 |
< |
real(kind=dp) :: m |
86 |
< |
real(kind=dp) :: n |
87 |
< |
real(kind=dp) :: alpha |
88 |
< |
real(kind=dp) :: epsilon |
83 |
> |
integer :: atid |
84 |
> |
real(kind=dp) :: c |
85 |
> |
real(kind=dp) :: m |
86 |
> |
real(kind=dp) :: n |
87 |
> |
real(kind=dp) :: alpha |
88 |
> |
real(kind=dp) :: epsilon |
89 |
> |
real(kind=dp) :: sc_rcut |
90 |
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end type SCtype |
91 |
+ |
|
92 |
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|
87 |
– |
|
93 |
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!! Arrays for derivatives used in force calculation |
94 |
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real( kind = dp), dimension(:), allocatable :: rho |
95 |
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real( kind = dp), dimension(:), allocatable :: frho |
96 |
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real( kind = dp), dimension(:), allocatable :: dfrhodrho |
97 |
< |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
93 |
< |
|
94 |
< |
|
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 |
104 |
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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 |
106 |
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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 |
107 |
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#endif |
108 |
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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() |
111 |
> |
integer :: currentSCtype = 0 |
112 |
> |
type (SCtype), pointer :: SCtypes(:) => null() |
113 |
> |
integer, pointer :: atidToSCtype(:) => null() |
114 |
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end type SCTypeList |
115 |
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|
116 |
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type (SCTypeList), save :: SCList |
117 |
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118 |
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119 |
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120 |
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|
121 |
< |
type :: MixParameters |
118 |
> |
type:: MixParameters |
119 |
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real(kind=DP) :: alpha |
120 |
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real(kind=DP) :: epsilon |
121 |
< |
real(kind=dp) :: sigma6 |
121 |
> |
real(kind=DP) :: m |
122 |
> |
real(Kind=DP) :: n |
123 |
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real(kind=dp) :: rCut |
124 |
< |
real(kind=dp) :: vpair_pot |
124 |
> |
real(kind=dp) :: vCut |
125 |
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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 |
131 |
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|
134 |
– |
|
135 |
– |
|
136 |
– |
public :: init_SC_FF |
132 |
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public :: setCutoffSC |
133 |
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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 |
142 |
> |
|
143 |
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144 |
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contains |
145 |
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146 |
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147 |
< |
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 |
162 |
– |
|
155 |
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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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|
163 |
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164 |
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!! Assume that atypes has already been set and get the total number of types in atypes |
173 |
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!! Also assume that every member of atypes is a EAM model. |
165 |
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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(EAMList%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 |
|
|
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 |
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subroutine destroySCTypes() |
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 |
– |
|
205 |
– |
if(allocated(SCTypeList)) deallocate(SCTypeList) |
206 |
– |
|
207 |
– |
|
208 |
– |
|
204 |
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end subroutine destroySCTypes |
205 |
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|
211 |
– |
|
212 |
– |
|
206 |
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function getSCCut(atomID) result(cutValue) |
207 |
|
integer, intent(in) :: atomID |
208 |
< |
integer :: eamID |
208 |
> |
integer :: scID |
209 |
|
real(kind=dp) :: cutValue |
210 |
|
|
211 |
< |
eamID = EAMList%atidToEAMType(atomID) |
212 |
< |
cutValue = EAMList%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 |
< |
|
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 |
< |
!! 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 setCutoffSC(rcut, status) |
374 |
> |
subroutine setCutoffSC(rcut) |
375 |
|
real(kind=dp) :: rcut |
393 |
– |
integer :: status |
394 |
– |
status = 0 |
395 |
– |
|
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 |
412 |
< |
integer :: eam_err |
411 |
> |
real( kind = dp) :: drho |
412 |
> |
integer :: sc_err |
413 |
|
|
414 |
|
integer :: atid1,atid2 ! Global atid |
415 |
|
integer :: myid_atom1 ! EAM 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 |
< |
|
472 |
< |
|
473 |
< |
|
446 |
> |
|
447 |
|
end subroutine calc_sc_prepair_rho |
448 |
|
|
449 |
|
|
450 |
< |
!! Calculate the functional F(rho) 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 |
483 |
– |
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. |
490 |
< |
!! 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,eam_err) |
464 |
< |
if (eam_err /= 0 ) then |
463 |
> |
call scatter(rho_row,rho,plan_atom_row,sc_err) |
464 |
> |
if (sc_err /= 0 ) then |
465 |
|
write(errMsg,*) " Error scattering rho_row into rho" |
466 |
|
call handleError(RoutineName,errMesg) |
467 |
|
endif |
468 |
< |
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
469 |
< |
if (eam_err /= 0 ) then |
468 |
> |
call scatter(rho_col,rho_tmp,plan_atom_col,sc_err) |
469 |
> |
if (sc_err /= 0 ) then |
470 |
|
write(errMsg,*) " Error scattering rho_col into rho" |
471 |
|
call handleError(RoutineName,errMesg) |
472 |
|
|
474 |
|
|
475 |
|
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
476 |
|
#endif |
477 |
< |
|
507 |
< |
|
508 |
< |
|
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, eam_err) |
492 |
< |
if (eam_err /= 0) then |
491 |
> |
call gather(frho,frho_row,plan_atom_row, sc_err) |
492 |
> |
if (sc_err /= 0) then |
493 |
|
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
494 |
|
endif |
495 |
< |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, eam_err) |
496 |
< |
if (eam_err /= 0) then |
495 |
> |
call gather(dfrhodrho,dfrhodrho_row,plan_atom_row, sc_err) |
496 |
> |
if (sc_err /= 0) then |
497 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
498 |
|
endif |
499 |
< |
call gather(frho,frho_col,plan_atom_col, eam_err) |
500 |
< |
if (eam_err /= 0) then |
499 |
> |
call gather(frho,frho_col,plan_atom_col, sc_err) |
500 |
> |
if (sc_err /= 0) then |
501 |
|
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
502 |
|
endif |
503 |
< |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, eam_err) |
504 |
< |
if (eam_err /= 0) then |
503 |
> |
call gather(dfrhodrho,dfrhodrho_col,plan_atom_col, sc_err) |
504 |
> |
if (sc_err /= 0) then |
505 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
506 |
|
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 |
507 |
|
#endif |
508 |
|
|
509 |
|
|
510 |
< |
end subroutine calc_eam_preforce_Frho |
511 |
< |
|
547 |
< |
|
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 |
564 |
< |
real( kind = dp ) :: rha,drha,d2rha, dpha |
565 |
< |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
525 |
> |
real( kind = dp ) :: drdx, drdy, drdz |
526 |
> |
real( kind = dp ) :: dvpdr |
527 |
> |
real( kind = dp ) :: rhtmp, drhodr |
528 |
|
real( kind = dp ) :: dudr |
567 |
– |
real( kind = dp ) :: rci,rcj |
568 |
– |
real( kind = dp ) :: drhoidr,drhojdr |
569 |
– |
real( kind = dp ) :: d2rhoidrdr |
570 |
– |
real( kind = dp ) :: d2rhojdrdr |
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 |
|
|
580 |
– |
! write(*,*) "Frho: ", Frho(atom1) |
581 |
– |
|
582 |
– |
phab = 0.0E0_DP |
583 |
– |
dvpdr = 0.0E0_DP |
584 |
– |
d2vpdrdr = 0.0E0_DP |
585 |
– |
|
586 |
– |
if (rij .lt. EAM_rcut) then |
587 |
– |
|
540 |
|
#ifdef IS_MPI |
541 |
|
atid1 = atid_row(atom1) |
542 |
|
atid2 = atid_col(atom2) |
545 |
|
atid2 = atid(atom2) |
546 |
|
#endif |
547 |
|
|
548 |
< |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
549 |
< |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
548 |
> |
mytype_atom1 = SCList%atidToSCType(atid1) |
549 |
> |
mytype_atom2 = SCList%atidTOSCType(atid2) |
550 |
|
|
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 |
– |
|
551 |
|
drdx = d(1)/rij |
552 |
|
drdy = d(2)/rij |
553 |
|
drdz = d(3)/rij |
554 |
+ |
|
555 |
+ |
rcij = MixingMap(mytype_atom1,mytype_atom2)%rCut |
556 |
+ |
vcij = MixingMap(mytype_atom1,mytype_atom2)%vCut |
557 |
+ |
|
558 |
+ |
call lookupUniformSpline1d(MixingMap(mytype_atom1, mytype_atom2)%phi, & |
559 |
+ |
rij, rhtmp, drhodr) |
560 |
|
|
561 |
< |
if (rij.lt.rci) then |
562 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
563 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
612 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
613 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
614 |
< |
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 |
622 |
< |
|
623 |
< |
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) |
630 |
< |
|
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 |
638 |
< |
|
639 |
< |
if (rij.lt.rci) then |
640 |
< |
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 |
648 |
< |
|
649 |
< |
if (rij.lt.rcj) then |
650 |
< |
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
651 |
< |
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
652 |
< |
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
653 |
< |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
654 |
< |
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 |
658 |
< |
|
659 |
< |
drhoidr = drha |
660 |
< |
drhojdr = drhb |
661 |
< |
|
662 |
< |
d2rhoidrdr = d2rha |
663 |
< |
d2rhojdrdr = d2rhb |
664 |
< |
|
665 |
< |
|
561 |
> |
call lookupUniformSpline1d(MixingMap(mytype_atom1, mytype_atom2)%V, & |
562 |
> |
rij, vptmp, dvpdr) |
563 |
> |
|
564 |
|
#ifdef IS_MPI |
565 |
< |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
668 |
< |
+ dvpdr |
669 |
< |
|
565 |
> |
dudr = drhodr*(dfrhodrho_row(atom1) + dfrhodrho_col(atom2)) + dvpdr |
566 |
|
#else |
567 |
< |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
672 |
< |
+ dvpdr |
673 |
< |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
567 |
> |
dudr = drhodr*(dfrhodrho(atom1)+ dfrhodrho(atom2)) + dvpdr |
568 |
|
#endif |
569 |
< |
|
569 |
> |
|
570 |
> |
pot_temp = vptmp - vcij |
571 |
> |
|
572 |
|
fx = dudr * drdx |
573 |
|
fy = dudr * drdy |
574 |
|
fz = dudr * drdz |
575 |
|
|
680 |
– |
|
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 |
< |
|
726 |
< |
if (nmflag) then |
727 |
< |
|
728 |
< |
drhoidr = drha |
729 |
< |
drhojdr = drhb |
730 |
< |
d2rhoidrdr = d2rha |
731 |
< |
d2rhojdrdr = d2rhb |
732 |
< |
|
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) |
739 |
< |
|
740 |
< |
#else |
741 |
< |
|
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 |
< |
|
620 |
> |
end subroutine do_sc_pair |
621 |
|
end module suttonchen |