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 |
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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 |
69 |
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logical, save :: haveRcut = .false. |
70 |
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logical, save :: haveMixingMap = .false. |
71 |
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logical, save :: useGeometricDistanceMixing = .false. |
72 |
+ |
logical, save :: cleanArrays = .true. |
73 |
+ |
logical, save :: arraysAllocated = .false. |
74 |
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|
75 |
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|
71 |
– |
|
72 |
– |
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76 |
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character(len = statusMsgSize) :: errMesg |
77 |
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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 |
79 |
< |
logical :: cleanme = .true. |
80 |
< |
logical :: nmflag = .false. |
81 |
< |
|
82 |
< |
|
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 |
89 |
< |
real(kind=dp) :: sc_rcut |
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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|
93 |
– |
|
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 |
< |
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99 |
< |
|
100 |
< |
|
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 |
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() |
117 |
< |
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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123 |
< |
|
124 |
< |
|
125 |
< |
type :: MixParameters |
118 |
> |
type:: MixParameters |
119 |
|
real(kind=DP) :: alpha |
120 |
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real(kind=DP) :: epsilon |
121 |
< |
real(kind=DP) :: m |
121 |
> |
real(kind=DP) :: m |
122 |
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real(Kind=DP) :: n |
130 |
– |
real(kind=DP) :: vpair_pot |
123 |
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real(kind=dp) :: rCut |
124 |
+ |
real(kind=dp) :: vCut |
125 |
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logical :: rCutWasSet = .false. |
126 |
< |
|
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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|
138 |
– |
|
139 |
– |
|
132 |
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public :: setCutoffSC |
133 |
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public :: do_SC_pair |
134 |
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public :: newSCtype |
150 |
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real (kind = dp ) :: n ! Pair Potential Exponent |
151 |
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real (kind = dp ) :: alpha ! Length Scaling |
152 |
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real (kind = dp ) :: epsilon ! Energy Scaling |
161 |
– |
|
162 |
– |
|
153 |
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integer :: c_ident |
154 |
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integer :: status |
165 |
– |
|
155 |
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integer :: nAtypes,nSCTypes,myATID |
156 |
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integer :: maxVals |
157 |
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integer :: alloc_stat |
178 |
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|
179 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
180 |
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SCList%atidToSCType(myATID) = current |
192 |
– |
|
193 |
– |
|
181 |
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|
182 |
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SCList%SCTypes(current)%atid = c_ident |
183 |
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SCList%SCTypes(current)%alpha = alpha |
197 |
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deallocate(SCList%atidToSCtype) |
198 |
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SCList%atidToSCtype=>null() |
199 |
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end if |
200 |
+ |
! Reset Capacity |
201 |
+ |
SCList%nSCTypes = 0 |
202 |
+ |
SCList%currentSCtype=0 |
203 |
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|
214 |
– |
|
204 |
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end subroutine destroySCTypes |
205 |
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|
217 |
– |
|
218 |
– |
|
206 |
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function getSCCut(atomID) result(cutValue) |
207 |
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integer, intent(in) :: atomID |
208 |
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integer :: scID |
212 |
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cutValue = 2.0_dp * SCList%SCTypes(scID)%alpha |
213 |
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end function getSCCut |
214 |
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228 |
– |
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229 |
– |
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230 |
– |
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215 |
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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 |
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|
221 |
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if (SCList%currentSCtype == 0) then |
222 |
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call handleError("SuttonChen", "No members in SCMap") |
236 |
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n1 = SCList%SCtypes(i)%n |
237 |
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alpha1 = SCList%SCtypes(i)%alpha |
238 |
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239 |
< |
do j = i, nSCtypes |
239 |
> |
do j = 1, nSCtypes |
240 |
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257 |
– |
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241 |
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e2 = SCList%SCtypes(j)%epsilon |
242 |
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m2 = SCList%SCtypes(j)%m |
243 |
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n2 = SCList%SCtypes(j)%n |
244 |
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alpha2 = SCList%SCtypes(j)%alpha |
245 |
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|
246 |
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if (useGeometricDistanceMixing) then |
247 |
< |
MixingMap(i,j)%alpha = sqrt(alpha1 * alpha2) !SC formulation |
247 |
> |
alpha = sqrt(alpha1 * alpha2) !SC formulation |
248 |
|
else |
249 |
< |
MixingMap(i,j)%alpha = 0.5_dp * (alpha1 + alpha2) ! Goddard formulation |
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 |
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|
256 |
< |
MixingMap(i,j)%epsilon = sqrt(e1 * e2) |
257 |
< |
MixingMap(i,j)%m = 0.5_dp*(m1+m2) |
258 |
< |
MixingMap(i,j)%n = 0.5_dp*(n1+n2) |
259 |
< |
MixingMap(i,j)%alpha = 0.5_dp*(alpha1+alpha2) |
260 |
< |
MixingMap(i,j)%rcut = 2.0_dp *MixingMap(i,j)%alpha |
261 |
< |
MixingMap(i,j)%vpair_pot = MixingMap(i,j)%epsilon* & |
262 |
< |
(MixingMap(i,j)%alpha/MixingMap(i,j)%rcut)**MixingMap(i,j)%n |
263 |
< |
if (i.ne.j) then |
264 |
< |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
265 |
< |
MixingMap(j,i)%m = MixingMap(i,j)%m |
266 |
< |
MixingMap(j,i)%n = MixingMap(i,j)%n |
267 |
< |
MixingMap(j,i)%alpha = MixingMap(i,j)%alpha |
268 |
< |
MixingMap(j,i)%rcut = MixingMap(i,j)%rcut |
269 |
< |
MixingMap(j,i)%vpair_pot = MixingMap(i,j)%vpair_pot |
270 |
< |
endif |
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 |
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|
286 |
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|
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 |
|
|
310 |
– |
|
311 |
– |
|
305 |
|
if (allocated(frho)) deallocate(frho) |
306 |
|
allocate(frho(nlocal),stat=alloc_stat) |
307 |
|
if (alloc_stat /= 0) then |
308 |
|
status = -1 |
316 |
– |
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 |
323 |
– |
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 |
330 |
– |
return |
321 |
|
end if |
322 |
|
|
323 |
|
#ifdef IS_MPI |
326 |
|
allocate(rho_tmp(nlocal),stat=alloc_stat) |
327 |
|
if (alloc_stat /= 0) then |
328 |
|
status = -1 |
339 |
– |
return |
329 |
|
end if |
330 |
|
|
331 |
|
|
333 |
|
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
334 |
|
if (alloc_stat /= 0) then |
335 |
|
status = -1 |
347 |
– |
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 |
353 |
– |
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 |
359 |
– |
return |
346 |
|
end if |
347 |
|
|
348 |
|
|
352 |
|
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
353 |
|
if (alloc_stat /= 0) then |
354 |
|
status = -1 |
369 |
– |
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 |
375 |
– |
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 |
381 |
– |
return |
365 |
|
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 |
375 |
< |
!! 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 |
395 |
< |
|
374 |
> |
subroutine setCutoffSC(rcut) |
375 |
> |
real(kind=dp) :: rcut |
376 |
|
SC_rcut = rcut |
397 |
– |
|
377 |
|
end subroutine setCutoffSC |
378 |
< |
|
378 |
> |
|
379 |
> |
!! This array allocates module arrays if needed and builds mixing map. |
380 |
|
subroutine clean_SC() |
381 |
< |
|
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 |
396 |
|
#endif |
397 |
|
end subroutine clean_SC |
398 |
|
|
418 |
– |
|
419 |
– |
|
399 |
|
!! Calculates rho_r |
400 |
< |
subroutine calc_sc_prepair_rho(atom1,atom2,d,r,rijsq, rcut) |
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 |
418 |
|
|
419 |
|
! check to see if we need to be cleaned at the start of a force loop |
420 |
|
|
421 |
< |
if (.not.haveMixingMap) call createMixingMap() |
421 |
> |
if (cleanArrays) call clean_SC() |
422 |
> |
cleanArrays = .false. |
423 |
|
|
444 |
– |
|
424 |
|
#ifdef IS_MPI |
425 |
|
Atid1 = Atid_row(Atom1) |
426 |
|
Atid2 = Atid_col(Atom2) |
431 |
|
|
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 |
|
|
456 |
– |
|
457 |
– |
|
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 |
– |
|
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 |
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 |
479 |
– |
real(kind=dp) :: U,U1,U2 |
456 |
|
integer :: atype1 |
457 |
|
integer :: atid1 |
458 |
|
integer :: myid |
459 |
|
|
460 |
< |
|
461 |
< |
cleanme = .true. |
486 |
< |
!! 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 |
< |
|
503 |
< |
|
504 |
< |
|
477 |
> |
|
478 |
|
!! Calculate F(rho) and derivative |
479 |
|
do atom = 1, nlocal |
480 |
|
Myid = SCList%atidtoSctype(Atid(atom)) |
481 |
< |
frho(atom) = -SCList%SCTypes(Myid)%c * & |
482 |
< |
SCList%SCTypes(Myid)%epsilon * sqrt(rho(i)) |
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 |
< |
pot = pot + u |
485 |
> |
|
486 |
> |
pot = pot + frho(atom) |
487 |
|
enddo |
488 |
|
|
489 |
|
#ifdef IS_MPI |
507 |
|
#endif |
508 |
|
|
509 |
|
|
510 |
< |
end subroutine calc_sc_preforce_Frho |
511 |
< |
|
538 |
< |
|
510 |
> |
end subroutine calc_sc_preforce_Frho |
511 |
> |
|
512 |
|
!! Does Sutton-Chen pairwise Force calculation. |
513 |
|
subroutine do_sc_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
514 |
|
pot, f, do_pot) |
522 |
|
|
523 |
|
logical, intent(in) :: do_pot |
524 |
|
|
525 |
< |
real( kind = dp ) :: drdx,drdy,drdz |
525 |
> |
real( kind = dp ) :: drdx, drdy, drdz |
526 |
|
real( kind = dp ) :: dvpdr |
527 |
< |
real( kind = dp ) :: drhodr |
527 |
> |
real( kind = dp ) :: rhtmp, drhodr |
528 |
|
real( kind = dp ) :: dudr |
556 |
– |
real( kind = dp ) :: rcij |
557 |
– |
real( kind = dp ) :: drhoidr,drhojdr |
529 |
|
real( kind = dp ) :: Fx,Fy,Fz |
530 |
< |
real( kind = dp ) :: r,d2pha,phb,d2phb |
531 |
< |
real( kind = dp ) :: pot_temp,vptmp |
532 |
< |
real( kind = dp ) :: epsilonij,aij,nij,mij,vcij |
562 |
< |
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 |
|
|
568 |
– |
! write(*,*) "Frho: ", Frho(atom1) |
569 |
– |
|
570 |
– |
|
571 |
– |
dvpdr = 0.0E0_DP |
572 |
– |
|
573 |
– |
|
540 |
|
#ifdef IS_MPI |
541 |
|
atid1 = atid_row(atom1) |
542 |
|
atid2 = atid_col(atom2) |
551 |
|
drdx = d(1)/rij |
552 |
|
drdy = d(2)/rij |
553 |
|
drdz = d(3)/rij |
588 |
– |
|
554 |
|
|
555 |
< |
epsilonij = MixingMap(mytype_atom1,mytype_atom2)%epsilon |
556 |
< |
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 |
< |
vptmp = epsilonij*((aij/r)**nij) |
597 |
< |
|
598 |
< |
|
599 |
< |
dvpdr = -nij*vptmp/r |
600 |
< |
drhodr = -mij*((aij/r)**mij)/r |
601 |
< |
|
555 |
> |
rcij = MixingMap(mytype_atom1,mytype_atom2)%rCut |
556 |
> |
vcij = MixingMap(mytype_atom1,mytype_atom2)%vCut |
557 |
|
|
558 |
< |
dudr = drhodr*(dfrhodrho(atom1)+dfrhodrho(atom2)) & |
559 |
< |
+ dvpdr |
605 |
< |
|
606 |
< |
pot_temp = vptmp + vcij |
607 |
< |
|
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)) & |
611 |
< |
+ dvpdr |
612 |
< |
|
565 |
> |
dudr = drhodr*(dfrhodrho_row(atom1) + dfrhodrho_col(atom2)) + dvpdr |
566 |
|
#else |
567 |
< |
dudr = drhodr*(dfrhodrho(atom1)+dfrhodrho(atom2)) & |
615 |
< |
+ 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 |
|
|
623 |
– |
|
576 |
|
#ifdef IS_MPI |
577 |
|
if (do_pot) then |
578 |
|
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + (pot_temp)*0.5 |
617 |
|
fpair(3) = fpair(3) + fz |
618 |
|
|
619 |
|
endif |
668 |
– |
|
669 |
– |
|
620 |
|
end subroutine do_sc_pair |
671 |
– |
|
672 |
– |
|
673 |
– |
|
621 |
|
end module suttonchen |