40 |
|
!! |
41 |
|
|
42 |
|
module eam |
43 |
+ |
use definitions |
44 |
|
use simulation |
45 |
|
use force_globals |
46 |
|
use status |
47 |
|
use atype_module |
48 |
< |
use Vector_class |
48 |
> |
use vector_class |
49 |
> |
use interpolation |
50 |
|
#ifdef IS_MPI |
51 |
|
use mpiSimulation |
52 |
|
#endif |
53 |
|
implicit none |
54 |
|
PRIVATE |
55 |
+ |
#define __FORTRAN90 |
56 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
57 |
|
|
54 |
– |
INTEGER, PARAMETER :: DP = selected_real_kind(15) |
55 |
– |
|
58 |
|
logical, save :: EAM_FF_initialized = .false. |
59 |
|
integer, save :: EAM_Mixing_Policy |
60 |
|
real(kind = dp), save :: EAM_rcut |
65 |
|
|
66 |
|
character(len = 200) :: errMsg |
67 |
|
character(len=*), parameter :: RoutineName = "EAM MODULE" |
68 |
< |
!! Logical that determines if eam arrays should be zeroed |
68 |
> |
!! Logical that determines if eam arrays should be zeroed |
69 |
|
logical :: cleanme = .true. |
68 |
– |
logical :: nmflag = .false. |
70 |
|
|
70 |
– |
|
71 |
|
type, private :: EAMtype |
72 |
|
integer :: eam_atype |
73 |
– |
real( kind = DP ) :: eam_dr |
74 |
– |
integer :: eam_nr |
75 |
– |
integer :: eam_nrho |
73 |
|
real( kind = DP ) :: eam_lattice |
77 |
– |
real( kind = DP ) :: eam_drho |
74 |
|
real( kind = DP ) :: eam_rcut |
75 |
|
integer :: eam_atype_map |
76 |
< |
|
77 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_rvals => null() |
78 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_rhovals => null() |
79 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_F_rho => null() |
84 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_Z_r => null() |
85 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_rho_r => null() |
86 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_phi_r => null() |
87 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp => null() |
88 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp => null() |
89 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp => null() |
90 |
< |
real( kind = DP ), pointer, dimension(:) :: eam_phi_r_pp => null() |
76 |
> |
type(cubicSpline) :: rho |
77 |
> |
type(cubicSpline) :: Z |
78 |
> |
type(cubicSpline) :: F |
79 |
> |
type(cubicSpline) :: phi |
80 |
|
end type EAMtype |
81 |
|
|
93 |
– |
|
82 |
|
!! Arrays for derivatives used in force calculation |
83 |
|
real( kind = dp), dimension(:), allocatable :: frho |
84 |
|
real( kind = dp), dimension(:), allocatable :: rho |
97 |
– |
|
85 |
|
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
99 |
– |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
86 |
|
|
87 |
< |
|
102 |
< |
!! Arrays for MPI storage |
87 |
> |
!! Arrays for MPI storage |
88 |
|
#ifdef IS_MPI |
89 |
|
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
90 |
|
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
93 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_row |
94 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_col |
95 |
|
real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
111 |
– |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col |
112 |
– |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
96 |
|
#endif |
97 |
|
|
98 |
|
type, private :: EAMTypeList |
99 |
|
integer :: n_eam_types = 0 |
100 |
|
integer :: currentAddition = 0 |
101 |
< |
|
101 |
> |
|
102 |
|
type (EAMtype), pointer :: EAMParams(:) => null() |
103 |
+ |
integer, pointer :: atidToEAMType(:) => null() |
104 |
|
end type EAMTypeList |
105 |
|
|
122 |
– |
|
106 |
|
type (eamTypeList), save :: EAMList |
107 |
|
|
108 |
|
!! standard eam stuff |
115 |
|
public :: calc_eam_prepair_rho |
116 |
|
public :: calc_eam_preforce_Frho |
117 |
|
public :: clean_EAM |
118 |
+ |
public :: destroyEAMTypes |
119 |
+ |
public :: getEAMCut |
120 |
+ |
public :: lookupEAMSpline |
121 |
+ |
public :: lookupEAMSpline1d |
122 |
|
|
123 |
|
contains |
124 |
|
|
138 |
– |
|
125 |
|
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
126 |
< |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
141 |
< |
eam_ident,status) |
126 |
> |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho, c_ident, status) |
127 |
|
real (kind = dp ) :: lattice_constant |
128 |
|
integer :: eam_nrho |
129 |
|
real (kind = dp ) :: eam_drho |
130 |
|
integer :: eam_nr |
131 |
|
real (kind = dp ) :: eam_dr |
132 |
|
real (kind = dp ) :: rcut |
133 |
< |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
134 |
< |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
135 |
< |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
136 |
< |
integer :: eam_ident |
133 |
> |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r, rvals |
134 |
> |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r, eam_phi_r |
135 |
> |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho, rhovals |
136 |
> |
integer :: c_ident |
137 |
|
integer :: status |
138 |
|
|
139 |
< |
integer :: nAtypes |
139 |
> |
integer :: nAtypes,nEAMTypes,myATID |
140 |
|
integer :: maxVals |
141 |
|
integer :: alloc_stat |
142 |
< |
integer :: current |
142 |
> |
integer :: current, j |
143 |
|
integer,pointer :: Matchlist(:) => null() |
144 |
|
|
145 |
|
status = 0 |
146 |
|
|
162 |
– |
|
147 |
|
!! Assume that atypes has already been set and get the total number of types in atypes |
148 |
|
!! Also assume that every member of atypes is a EAM model. |
165 |
– |
|
149 |
|
|
150 |
|
! check to see if this is the first time into |
151 |
|
if (.not.associated(EAMList%EAMParams)) then |
152 |
< |
call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
153 |
< |
EAMList%n_eam_types = nAtypes |
154 |
< |
allocate(EAMList%EAMParams(nAtypes)) |
152 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nEAMtypes, MatchList) |
153 |
> |
EAMList%n_eam_types = nEAMtypes |
154 |
> |
allocate(EAMList%EAMParams(nEAMTypes)) |
155 |
> |
nAtypes = getSize(atypes) |
156 |
> |
allocate(EAMList%atidToEAMType(nAtypes)) |
157 |
|
end if |
158 |
|
|
159 |
|
EAMList%currentAddition = EAMList%currentAddition + 1 |
160 |
|
current = EAMList%currentAddition |
176 |
– |
|
161 |
|
|
162 |
< |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
163 |
< |
if (alloc_stat /= 0) then |
180 |
< |
status = -1 |
181 |
< |
return |
182 |
< |
end if |
162 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
163 |
> |
EAMList%atidToEAMType(myATID) = current |
164 |
|
|
165 |
< |
! this is a possible bug, we assume a correspondence between the vector atypes and |
185 |
< |
! EAMAtypes |
186 |
< |
|
187 |
< |
EAMList%EAMParams(current)%eam_atype = eam_ident |
165 |
> |
EAMList%EAMParams(current)%eam_atype = c_ident |
166 |
|
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
189 |
– |
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
190 |
– |
EAMList%EAMParams(current)%eam_drho = eam_drho |
191 |
– |
EAMList%EAMParams(current)%eam_nr = eam_nr |
192 |
– |
EAMList%EAMParams(current)%eam_dr = eam_dr |
167 |
|
EAMList%EAMParams(current)%eam_rcut = rcut |
194 |
– |
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
195 |
– |
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
196 |
– |
EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
168 |
|
|
169 |
+ |
! Build array of r values |
170 |
+ |
do j = 1, eam_nr |
171 |
+ |
rvals(j) = real(j-1,kind=dp) * eam_dr |
172 |
+ |
end do |
173 |
+ |
|
174 |
+ |
! Build array of rho values |
175 |
+ |
do j = 1, eam_nrho |
176 |
+ |
rhovals(j) = real(j-1,kind=dp) * eam_drho |
177 |
+ |
end do |
178 |
+ |
|
179 |
+ |
! convert from eV to kcal / mol: |
180 |
+ |
do j = 1, eam_nrho |
181 |
+ |
eam_F_rho(j) = eam_F_rho(j) * 23.06054E0_DP |
182 |
+ |
end do |
183 |
+ |
|
184 |
+ |
! precompute the pair potential and get it into kcal / mol: |
185 |
+ |
eam_phi_r(1) = 0.0E0_DP |
186 |
+ |
do j = 2, eam_nr |
187 |
+ |
eam_phi_r(j) = 331.999296E0_DP * (eam_Z_r(j)**2) / rvals(j) |
188 |
+ |
enddo |
189 |
+ |
|
190 |
+ |
call newSpline(EAMList%EAMParams(current)%rho, rvals, eam_rho_r, .true.) |
191 |
+ |
call newSpline(EAMList%EAMParams(current)%Z, rvals, eam_Z_r, .true.) |
192 |
+ |
call newSpline(EAMList%EAMParams(current)%F, rhovals, eam_F_rho, .true.) |
193 |
+ |
call newSpline(EAMList%EAMParams(current)%phi, rvals, eam_phi_r, .true.) |
194 |
|
end subroutine newEAMtype |
195 |
|
|
196 |
|
|
197 |
+ |
! kills all eam types entered and sets simulation to uninitalized |
198 |
+ |
subroutine destroyEAMtypes() |
199 |
+ |
integer :: i |
200 |
+ |
type(EAMType), pointer :: tempEAMType=>null() |
201 |
|
|
202 |
+ |
do i = 1, EAMList%n_eam_types |
203 |
+ |
tempEAMType => eamList%EAMParams(i) |
204 |
+ |
call deallocate_EAMType(tempEAMType) |
205 |
+ |
end do |
206 |
+ |
if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams) |
207 |
+ |
eamList%EAMParams => null() |
208 |
+ |
|
209 |
+ |
eamList%n_eam_types = 0 |
210 |
+ |
eamList%currentAddition = 0 |
211 |
+ |
end subroutine destroyEAMtypes |
212 |
+ |
|
213 |
+ |
function getEAMCut(atomID) result(cutValue) |
214 |
+ |
integer, intent(in) :: atomID |
215 |
+ |
integer :: eamID |
216 |
+ |
real(kind=dp) :: cutValue |
217 |
+ |
|
218 |
+ |
eamID = EAMList%atidToEAMType(atomID) |
219 |
+ |
cutValue = EAMList%EAMParams(eamID)%eam_rcut |
220 |
+ |
end function getEAMCut |
221 |
+ |
|
222 |
|
subroutine init_EAM_FF(status) |
223 |
|
integer :: status |
224 |
|
integer :: i,j |
225 |
|
real(kind=dp) :: current_rcut_max |
226 |
+ |
#ifdef IS_MPI |
227 |
+ |
integer :: nAtomsInRow |
228 |
+ |
integer :: nAtomsInCol |
229 |
+ |
#endif |
230 |
|
integer :: alloc_stat |
231 |
|
integer :: number_r, number_rho |
232 |
|
|
209 |
– |
|
233 |
|
status = 0 |
234 |
|
if (EAMList%currentAddition == 0) then |
235 |
|
call handleError("init_EAM_FF","No members in EAMList") |
236 |
|
status = -1 |
237 |
|
return |
238 |
|
end if |
216 |
– |
|
217 |
– |
|
218 |
– |
do i = 1, EAMList%currentAddition |
219 |
– |
|
220 |
– |
! Build array of r values |
221 |
– |
|
222 |
– |
do j = 1,EAMList%EAMParams(i)%eam_nr |
223 |
– |
EAMList%EAMParams(i)%eam_rvals(j) = & |
224 |
– |
real(j-1,kind=dp)* & |
225 |
– |
EAMList%EAMParams(i)%eam_dr |
226 |
– |
end do |
227 |
– |
! Build array of rho values |
228 |
– |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
229 |
– |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
230 |
– |
real(j-1,kind=dp)* & |
231 |
– |
EAMList%EAMParams(i)%eam_drho |
232 |
– |
end do |
233 |
– |
! convert from eV to kcal / mol: |
234 |
– |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
235 |
– |
|
236 |
– |
! precompute the pair potential and get it into kcal / mol: |
237 |
– |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
238 |
– |
do j = 2, EAMList%EAMParams(i)%eam_nr |
239 |
– |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
240 |
– |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
241 |
– |
enddo |
242 |
– |
end do |
243 |
– |
|
244 |
– |
|
245 |
– |
do i = 1, EAMList%currentAddition |
246 |
– |
number_r = EAMList%EAMParams(i)%eam_nr |
247 |
– |
number_rho = EAMList%EAMParams(i)%eam_nrho |
248 |
– |
|
249 |
– |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
250 |
– |
EAMList%EAMParams(i)%eam_rho_r, & |
251 |
– |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
252 |
– |
0.0E0_DP, 0.0E0_DP, 'N') |
253 |
– |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
254 |
– |
EAMList%EAMParams(i)%eam_Z_r, & |
255 |
– |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
256 |
– |
0.0E0_DP, 0.0E0_DP, 'N') |
257 |
– |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
258 |
– |
EAMList%EAMParams(i)%eam_F_rho, & |
259 |
– |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
260 |
– |
0.0E0_DP, 0.0E0_DP, 'N') |
261 |
– |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
262 |
– |
EAMList%EAMParams(i)%eam_phi_r, & |
263 |
– |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
264 |
– |
0.0E0_DP, 0.0E0_DP, 'N') |
265 |
– |
enddo |
266 |
– |
|
267 |
– |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
268 |
– |
!! find the smallest rcut for any eam atype |
269 |
– |
! do i = 2, EAMList%currentAddition |
270 |
– |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
271 |
– |
! end do |
272 |
– |
|
273 |
– |
! EAM_rcut = current_rcut_max |
274 |
– |
! EAM_rcut_orig = current_rcut_max |
275 |
– |
! do i = 1, EAMList%currentAddition |
276 |
– |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
277 |
– |
! end do |
278 |
– |
!! Allocate arrays for force calculation |
279 |
– |
|
280 |
– |
call allocateEAM(alloc_stat) |
281 |
– |
if (alloc_stat /= 0 ) then |
282 |
– |
write(*,*) "allocateEAM failed" |
283 |
– |
status = -1 |
284 |
– |
return |
285 |
– |
endif |
239 |
|
|
240 |
< |
end subroutine init_EAM_FF |
241 |
< |
|
289 |
< |
!! routine checks to see if array is allocated, deallocates array if allocated |
290 |
< |
!! and then creates the array to the required size |
291 |
< |
subroutine allocateEAM(status) |
292 |
< |
integer, intent(out) :: status |
293 |
< |
|
240 |
> |
!! Allocate arrays for force calculation |
241 |
> |
|
242 |
|
#ifdef IS_MPI |
295 |
– |
integer :: nAtomsInRow |
296 |
– |
integer :: nAtomsInCol |
297 |
– |
#endif |
298 |
– |
integer :: alloc_stat |
299 |
– |
|
300 |
– |
|
301 |
– |
status = 0 |
302 |
– |
#ifdef IS_MPI |
243 |
|
nAtomsInRow = getNatomsInRow(plan_atom_row) |
244 |
|
nAtomsInCol = getNatomsInCol(plan_atom_col) |
245 |
|
#endif |
250 |
|
status = -1 |
251 |
|
return |
252 |
|
end if |
253 |
+ |
|
254 |
|
if (allocated(rho)) deallocate(rho) |
255 |
|
allocate(rho(nlocal),stat=alloc_stat) |
256 |
|
if (alloc_stat /= 0) then |
265 |
|
return |
266 |
|
end if |
267 |
|
|
327 |
– |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
328 |
– |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
329 |
– |
if (alloc_stat /= 0) then |
330 |
– |
status = -1 |
331 |
– |
return |
332 |
– |
end if |
333 |
– |
|
268 |
|
#ifdef IS_MPI |
269 |
|
|
270 |
|
if (allocated(rho_tmp)) deallocate(rho_tmp) |
274 |
|
return |
275 |
|
end if |
276 |
|
|
343 |
– |
|
277 |
|
if (allocated(frho_row)) deallocate(frho_row) |
278 |
|
allocate(frho_row(nAtomsInRow),stat=alloc_stat) |
279 |
|
if (alloc_stat /= 0) then |
292 |
|
status = -1 |
293 |
|
return |
294 |
|
end if |
362 |
– |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
363 |
– |
allocate(d2frhodrhodrho_row(nAtomsInRow),stat=alloc_stat) |
364 |
– |
if (alloc_stat /= 0) then |
365 |
– |
status = -1 |
366 |
– |
return |
367 |
– |
end if |
295 |
|
|
296 |
+ |
! Now do column arrays |
297 |
|
|
370 |
– |
! Now do column arrays |
371 |
– |
|
298 |
|
if (allocated(frho_col)) deallocate(frho_col) |
299 |
|
allocate(frho_col(nAtomsInCol),stat=alloc_stat) |
300 |
|
if (alloc_stat /= 0) then |
313 |
|
status = -1 |
314 |
|
return |
315 |
|
end if |
316 |
< |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
391 |
< |
allocate(d2frhodrhodrho_col(nAtomsInCol),stat=alloc_stat) |
392 |
< |
if (alloc_stat /= 0) then |
393 |
< |
status = -1 |
394 |
< |
return |
395 |
< |
end if |
396 |
< |
|
316 |
> |
|
317 |
|
#endif |
318 |
|
|
319 |
< |
end subroutine allocateEAM |
319 |
> |
end subroutine init_EAM_FF |
320 |
|
|
321 |
< |
!! C sets rcut to be the largest cutoff of any atype |
402 |
< |
!! present in this simulation. Doesn't include all atypes |
403 |
< |
!! sim knows about, just those in the simulation. |
404 |
< |
subroutine setCutoffEAM(rcut, status) |
321 |
> |
subroutine setCutoffEAM(rcut) |
322 |
|
real(kind=dp) :: rcut |
406 |
– |
integer :: status |
407 |
– |
status = 0 |
408 |
– |
|
323 |
|
EAM_rcut = rcut |
410 |
– |
|
324 |
|
end subroutine setCutoffEAM |
325 |
|
|
413 |
– |
|
414 |
– |
|
326 |
|
subroutine clean_EAM() |
327 |
< |
|
328 |
< |
! clean non-IS_MPI first |
327 |
> |
|
328 |
> |
! clean non-IS_MPI first |
329 |
|
frho = 0.0_dp |
330 |
|
rho = 0.0_dp |
331 |
|
dfrhodrho = 0.0_dp |
332 |
< |
! clean MPI if needed |
332 |
> |
! clean MPI if needed |
333 |
|
#ifdef IS_MPI |
334 |
|
frho_row = 0.0_dp |
335 |
|
frho_col = 0.0_dp |
341 |
|
#endif |
342 |
|
end subroutine clean_EAM |
343 |
|
|
433 |
– |
|
434 |
– |
|
435 |
– |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
436 |
– |
integer, intent(in) :: eam_n_rho |
437 |
– |
integer, intent(in) :: eam_n_r |
438 |
– |
type (EAMType) :: thisEAMType |
439 |
– |
integer, optional :: stat |
440 |
– |
integer :: alloc_stat |
441 |
– |
|
442 |
– |
|
443 |
– |
|
444 |
– |
if (present(stat)) stat = 0 |
445 |
– |
|
446 |
– |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
447 |
– |
if (alloc_stat /= 0 ) then |
448 |
– |
if (present(stat)) stat = -1 |
449 |
– |
return |
450 |
– |
end if |
451 |
– |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
452 |
– |
if (alloc_stat /= 0 ) then |
453 |
– |
if (present(stat)) stat = -1 |
454 |
– |
return |
455 |
– |
end if |
456 |
– |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
457 |
– |
if (alloc_stat /= 0 ) then |
458 |
– |
if (present(stat)) stat = -1 |
459 |
– |
return |
460 |
– |
end if |
461 |
– |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
462 |
– |
if (alloc_stat /= 0 ) then |
463 |
– |
if (present(stat)) stat = -1 |
464 |
– |
return |
465 |
– |
end if |
466 |
– |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
467 |
– |
if (alloc_stat /= 0 ) then |
468 |
– |
if (present(stat)) stat = -1 |
469 |
– |
return |
470 |
– |
end if |
471 |
– |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
472 |
– |
if (alloc_stat /= 0 ) then |
473 |
– |
if (present(stat)) stat = -1 |
474 |
– |
return |
475 |
– |
end if |
476 |
– |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
477 |
– |
if (alloc_stat /= 0 ) then |
478 |
– |
if (present(stat)) stat = -1 |
479 |
– |
return |
480 |
– |
end if |
481 |
– |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
482 |
– |
if (alloc_stat /= 0 ) then |
483 |
– |
if (present(stat)) stat = -1 |
484 |
– |
return |
485 |
– |
end if |
486 |
– |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
487 |
– |
if (alloc_stat /= 0 ) then |
488 |
– |
if (present(stat)) stat = -1 |
489 |
– |
return |
490 |
– |
end if |
491 |
– |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
492 |
– |
if (alloc_stat /= 0 ) then |
493 |
– |
if (present(stat)) stat = -1 |
494 |
– |
return |
495 |
– |
end if |
496 |
– |
|
497 |
– |
|
498 |
– |
end subroutine allocate_EAMType |
499 |
– |
|
500 |
– |
|
344 |
|
subroutine deallocate_EAMType(thisEAMType) |
345 |
|
type (EAMtype), pointer :: thisEAMType |
346 |
|
|
347 |
< |
! free Arrays in reverse order of allocation... |
348 |
< |
deallocate(thisEAMType%eam_phi_r_pp) |
349 |
< |
deallocate(thisEAMType%eam_rho_r_pp) |
350 |
< |
deallocate(thisEAMType%eam_Z_r_pp) |
351 |
< |
deallocate(thisEAMType%eam_F_rho_pp) |
509 |
< |
deallocate(thisEAMType%eam_phi_r) |
510 |
< |
deallocate(thisEAMType%eam_rho_r) |
511 |
< |
deallocate(thisEAMType%eam_Z_r) |
512 |
< |
deallocate(thisEAMType%eam_F_rho) |
513 |
< |
deallocate(thisEAMType%eam_rhovals) |
514 |
< |
deallocate(thisEAMType%eam_rvals) |
515 |
< |
|
347 |
> |
call deleteSpline(thisEAMType%F) |
348 |
> |
call deleteSpline(thisEAMType%rho) |
349 |
> |
call deleteSpline(thisEAMType%phi) |
350 |
> |
call deleteSpline(thisEAMType%Z) |
351 |
> |
|
352 |
|
end subroutine deallocate_EAMType |
353 |
|
|
354 |
< |
!! Calculates rho_r |
354 |
> |
!! Calculates rho_r |
355 |
|
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
356 |
< |
integer :: atom1,atom2 |
356 |
> |
integer :: atom1, atom2 |
357 |
|
real(kind = dp), dimension(3) :: d |
358 |
|
real(kind = dp), intent(inout) :: r |
359 |
|
real(kind = dp), intent(inout) :: rijsq |
361 |
|
real(kind = dp) :: rho_i_at_j |
362 |
|
! value of electron density rho do to atom j at atom i |
363 |
|
real(kind = dp) :: rho_j_at_i |
528 |
– |
|
529 |
– |
! we don't use the derivatives, dummy variables |
530 |
– |
real( kind = dp) :: drho,d2rho |
364 |
|
integer :: eam_err |
365 |
< |
|
366 |
< |
integer :: myid_atom1 |
367 |
< |
integer :: myid_atom2 |
365 |
> |
|
366 |
> |
integer :: atid1, atid2 ! Global atid |
367 |
> |
integer :: myid_atom1 ! EAM atid |
368 |
> |
integer :: myid_atom2 |
369 |
|
|
370 |
< |
! check to see if we need to be cleaned at the start of a force loop |
537 |
< |
|
370 |
> |
! check to see if we need to be cleaned at the start of a force loop |
371 |
|
|
539 |
– |
|
540 |
– |
|
372 |
|
#ifdef IS_MPI |
373 |
< |
myid_atom1 = atid_Row(atom1) |
374 |
< |
myid_atom2 = atid_Col(atom2) |
373 |
> |
Atid1 = Atid_row(Atom1) |
374 |
> |
Atid2 = Atid_col(Atom2) |
375 |
|
#else |
376 |
< |
myid_atom1 = atid(atom1) |
377 |
< |
myid_atom2 = atid(atom2) |
376 |
> |
Atid1 = Atid(Atom1) |
377 |
> |
Atid2 = Atid(Atom2) |
378 |
|
#endif |
379 |
|
|
380 |
+ |
Myid_atom1 = Eamlist%atidtoeamtype(Atid1) |
381 |
+ |
Myid_atom2 = Eamlist%atidtoeamtype(Atid2) |
382 |
+ |
|
383 |
|
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
384 |
|
|
385 |
+ |
call lookupEAMSpline(EAMList%EAMParams(myid_atom1)%rho, r, & |
386 |
+ |
rho_i_at_j) |
387 |
|
|
552 |
– |
|
553 |
– |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
554 |
– |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
555 |
– |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
556 |
– |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
557 |
– |
r, rho_i_at_j,drho,d2rho) |
558 |
– |
|
559 |
– |
|
560 |
– |
|
388 |
|
#ifdef IS_MPI |
389 |
|
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
390 |
|
#else |
391 |
|
rho(atom2) = rho(atom2) + rho_i_at_j |
392 |
|
#endif |
393 |
< |
! write(*,*) atom1,atom2,r,rho_i_at_j |
567 |
< |
endif |
393 |
> |
endif |
394 |
|
|
395 |
< |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
570 |
< |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
571 |
< |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
572 |
< |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
573 |
< |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
574 |
< |
r, rho_j_at_i,drho,d2rho) |
395 |
> |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
396 |
|
|
397 |
< |
|
398 |
< |
|
399 |
< |
|
397 |
> |
call lookupEAMSpline(EAMList%EAMParams(myid_atom2)%rho, r, & |
398 |
> |
rho_j_at_i) |
399 |
> |
|
400 |
|
#ifdef IS_MPI |
401 |
< |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
401 |
> |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
402 |
|
#else |
403 |
< |
rho(atom1) = rho(atom1) + rho_j_at_i |
403 |
> |
rho(atom1) = rho(atom1) + rho_j_at_i |
404 |
|
#endif |
405 |
< |
endif |
585 |
< |
|
586 |
< |
|
587 |
< |
|
588 |
< |
|
589 |
< |
|
590 |
< |
|
405 |
> |
endif |
406 |
|
end subroutine calc_eam_prepair_rho |
407 |
|
|
408 |
|
|
594 |
– |
|
595 |
– |
|
409 |
|
!! Calculate the functional F(rho) for all local atoms |
410 |
< |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
410 |
> |
subroutine calc_eam_preforce_Frho(nlocal, pot) |
411 |
|
integer :: nlocal |
412 |
|
real(kind=dp) :: pot |
413 |
< |
integer :: i,j |
413 |
> |
integer :: i, j |
414 |
|
integer :: atom |
415 |
< |
real(kind=dp) :: U,U1,U2 |
415 |
> |
real(kind=dp) :: U,U1 |
416 |
|
integer :: atype1 |
417 |
< |
integer :: me |
605 |
< |
integer :: n_rho_points |
417 |
> |
integer :: me, atid1 |
418 |
|
|
607 |
– |
|
419 |
|
cleanme = .true. |
420 |
< |
!! Scatter the electron density from pre-pair calculation back to local atoms |
420 |
> |
!! Scatter the electron density from pre-pair calculation back to |
421 |
> |
!! local atoms |
422 |
|
#ifdef IS_MPI |
423 |
|
call scatter(rho_row,rho,plan_atom_row,eam_err) |
424 |
|
if (eam_err /= 0 ) then |
425 |
< |
write(errMsg,*) " Error scattering rho_row into rho" |
426 |
< |
call handleError(RoutineName,errMesg) |
427 |
< |
endif |
425 |
> |
write(errMsg,*) " Error scattering rho_row into rho" |
426 |
> |
call handleError(RoutineName,errMesg) |
427 |
> |
endif |
428 |
|
call scatter(rho_col,rho_tmp,plan_atom_col,eam_err) |
429 |
|
if (eam_err /= 0 ) then |
430 |
< |
write(errMsg,*) " Error scattering rho_col into rho" |
431 |
< |
call handleError(RoutineName,errMesg) |
432 |
< |
endif |
430 |
> |
write(errMsg,*) " Error scattering rho_col into rho" |
431 |
> |
call handleError(RoutineName,errMesg) |
432 |
> |
endif |
433 |
|
|
434 |
< |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
434 |
> |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
435 |
|
#endif |
436 |
|
|
437 |
< |
|
626 |
< |
|
627 |
< |
!! Calculate F(rho) and derivative |
437 |
> |
!! Calculate F(rho) and derivative |
438 |
|
do atom = 1, nlocal |
439 |
< |
me = atid(atom) |
440 |
< |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
631 |
< |
! Check to see that the density is not greater than the larges rho we have calculated |
632 |
< |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
633 |
< |
call eam_splint(n_rho_points, & |
634 |
< |
EAMList%EAMParams(me)%eam_rhovals, & |
635 |
< |
EAMList%EAMParams(me)%eam_f_rho, & |
636 |
< |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
637 |
< |
rho(atom), & ! Actual Rho |
638 |
< |
u, u1, u2) |
639 |
< |
else |
640 |
< |
! Calculate F(rho with the largest available rho value |
641 |
< |
call eam_splint(n_rho_points, & |
642 |
< |
EAMList%EAMParams(me)%eam_rhovals, & |
643 |
< |
EAMList%EAMParams(me)%eam_f_rho, & |
644 |
< |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
645 |
< |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
646 |
< |
u,u1,u2) |
647 |
< |
end if |
439 |
> |
atid1 = atid(atom) |
440 |
> |
me = eamList%atidToEAMtype(atid1) |
441 |
|
|
442 |
< |
|
442 |
> |
call lookupEAMSpline1d(EAMList%EAMParams(me)%F, rho(atom), & |
443 |
> |
u, u1) |
444 |
> |
|
445 |
|
frho(atom) = u |
446 |
|
dfrhodrho(atom) = u1 |
652 |
– |
d2frhodrhodrho(atom) = u2 |
447 |
|
pot = pot + u |
448 |
|
|
449 |
|
enddo |
450 |
|
|
657 |
– |
|
658 |
– |
|
451 |
|
#ifdef IS_MPI |
452 |
|
!! communicate f(rho) and derivatives back into row and column arrays |
453 |
|
call gather(frho,frho_row,plan_atom_row, eam_err) |
466 |
|
if (eam_err /= 0) then |
467 |
|
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
468 |
|
endif |
677 |
– |
|
678 |
– |
|
679 |
– |
|
680 |
– |
|
681 |
– |
|
682 |
– |
if (nmflag) then |
683 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_atom_row) |
684 |
– |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_atom_col) |
685 |
– |
endif |
469 |
|
#endif |
470 |
|
|
688 |
– |
|
689 |
– |
end subroutine calc_eam_preforce_Frho |
471 |
|
|
472 |
< |
|
473 |
< |
|
693 |
< |
|
472 |
> |
end subroutine calc_eam_preforce_Frho |
473 |
> |
|
474 |
|
!! Does EAM pairwise Force calculation. |
475 |
|
subroutine do_eam_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
476 |
|
pot, f, do_pot) |
483 |
|
real( kind = dp ), intent(inout), dimension(3) :: fpair |
484 |
|
|
485 |
|
logical, intent(in) :: do_pot |
486 |
< |
|
487 |
< |
real( kind = dp ) :: drdx,drdy,drdz |
488 |
< |
real( kind = dp ) :: d2 |
489 |
< |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
490 |
< |
real( kind = dp ) :: rha,drha,d2rha, dpha |
711 |
< |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
486 |
> |
|
487 |
> |
real( kind = dp ) :: drdx, drdy, drdz |
488 |
> |
real( kind = dp ) :: phab, pha, dvpdr |
489 |
> |
real( kind = dp ) :: rha, drha, dpha |
490 |
> |
real( kind = dp ) :: rhb, drhb, dphb |
491 |
|
real( kind = dp ) :: dudr |
492 |
< |
real( kind = dp ) :: rci,rcj |
493 |
< |
real( kind = dp ) :: drhoidr,drhojdr |
494 |
< |
real( kind = dp ) :: d2rhoidrdr |
495 |
< |
real( kind = dp ) :: d2rhojdrdr |
717 |
< |
real( kind = dp ) :: Fx,Fy,Fz |
718 |
< |
real( kind = dp ) :: r,d2pha,phb,d2phb |
492 |
> |
real( kind = dp ) :: rci, rcj |
493 |
> |
real( kind = dp ) :: drhoidr, drhojdr |
494 |
> |
real( kind = dp ) :: Fx, Fy, Fz |
495 |
> |
real( kind = dp ) :: r, phb |
496 |
|
|
497 |
< |
integer :: id1,id2 |
497 |
> |
integer :: id1, id2 |
498 |
|
integer :: mytype_atom1 |
499 |
|
integer :: mytype_atom2 |
500 |
+ |
integer :: atid1, atid2 |
501 |
|
|
724 |
– |
!Local Variables |
725 |
– |
|
726 |
– |
! write(*,*) "Frho: ", Frho(atom1) |
727 |
– |
|
502 |
|
phab = 0.0E0_DP |
503 |
|
dvpdr = 0.0E0_DP |
730 |
– |
d2vpdrdr = 0.0E0_DP |
504 |
|
|
505 |
|
if (rij .lt. EAM_rcut) then |
506 |
|
|
507 |
|
#ifdef IS_MPI |
508 |
< |
mytype_atom1 = atid_row(atom1) |
509 |
< |
mytype_atom2 = atid_col(atom2) |
508 |
> |
atid1 = atid_row(atom1) |
509 |
> |
atid2 = atid_col(atom2) |
510 |
|
#else |
511 |
< |
mytype_atom1 = atid(atom1) |
512 |
< |
mytype_atom2 = atid(atom2) |
511 |
> |
atid1 = atid(atom1) |
512 |
> |
atid2 = atid(atom2) |
513 |
|
#endif |
514 |
+ |
|
515 |
+ |
mytype_atom1 = EAMList%atidToEAMType(atid1) |
516 |
+ |
mytype_atom2 = EAMList%atidTOEAMType(atid2) |
517 |
+ |
|
518 |
+ |
|
519 |
|
! get cutoff for atom 1 |
520 |
|
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
521 |
|
! get type specific cutoff for atom 2 |
522 |
|
rcj = EAMList%EAMParams(mytype_atom2)%eam_rcut |
523 |
< |
|
523 |
> |
|
524 |
|
drdx = d(1)/rij |
525 |
|
drdy = d(2)/rij |
526 |
|
drdz = d(3)/rij |
527 |
< |
|
527 |
> |
|
528 |
|
if (rij.lt.rci) then |
529 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
530 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
531 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
532 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
533 |
< |
rij, rha,drha,d2rha) |
534 |
< |
!! Calculate Phi(r) for atom1. |
535 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
536 |
< |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
537 |
< |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
538 |
< |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
539 |
< |
rij, pha,dpha,d2pha) |
529 |
> |
|
530 |
> |
! Calculate rho and drho for atom1 |
531 |
> |
|
532 |
> |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%rho, & |
533 |
> |
rij, rha, drha) |
534 |
> |
|
535 |
> |
! Calculate Phi(r) for atom1. |
536 |
> |
|
537 |
> |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom1)%phi, & |
538 |
> |
rij, pha, dpha) |
539 |
> |
|
540 |
|
endif |
541 |
|
|
542 |
|
if (rij.lt.rcj) then |
543 |
< |
! Calculate rho,drho and d2rho for atom1 |
544 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
545 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
546 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
547 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
548 |
< |
rij, rhb,drhb,d2rhb) |
549 |
< |
|
550 |
< |
!! Calculate Phi(r) for atom2. |
551 |
< |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
552 |
< |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
553 |
< |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
776 |
< |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
777 |
< |
rij, phb,dphb,d2phb) |
543 |
> |
|
544 |
> |
! Calculate rho and drho for atom2 |
545 |
> |
|
546 |
> |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%rho, & |
547 |
> |
rij, rhb, drhb) |
548 |
> |
|
549 |
> |
! Calculate Phi(r) for atom2. |
550 |
> |
|
551 |
> |
call lookupEAMSpline1d(EAMList%EAMParams(mytype_atom2)%phi, & |
552 |
> |
rij, phb, dphb) |
553 |
> |
|
554 |
|
endif |
555 |
|
|
556 |
|
if (rij.lt.rci) then |
557 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
558 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
559 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
784 |
– |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
785 |
– |
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
786 |
– |
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
787 |
– |
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
560 |
|
endif |
561 |
< |
|
561 |
> |
|
562 |
|
if (rij.lt.rcj) then |
563 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
564 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
565 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
794 |
– |
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
795 |
– |
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
796 |
– |
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
797 |
– |
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
566 |
|
endif |
567 |
< |
|
567 |
> |
|
568 |
|
drhoidr = drha |
569 |
|
drhojdr = drhb |
570 |
|
|
803 |
– |
d2rhoidrdr = d2rha |
804 |
– |
d2rhojdrdr = d2rhb |
805 |
– |
|
806 |
– |
|
571 |
|
#ifdef IS_MPI |
572 |
|
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
573 |
|
+ dvpdr |
575 |
|
#else |
576 |
|
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
577 |
|
+ dvpdr |
814 |
– |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
578 |
|
#endif |
579 |
|
|
580 |
|
fx = dudr * drdx |
584 |
|
|
585 |
|
#ifdef IS_MPI |
586 |
|
if (do_pot) then |
587 |
< |
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
588 |
< |
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
587 |
> |
pot_Row(METALLIC_POT,atom1) = pot_Row(METALLIC_POT,atom1) + phab*0.5 |
588 |
> |
pot_Col(METALLIC_POT,atom2) = pot_Col(METALLIC_POT,atom2) + phab*0.5 |
589 |
|
end if |
590 |
|
|
591 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
592 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
593 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fz |
594 |
< |
|
594 |
> |
|
595 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fx |
596 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
597 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
604 |
|
f(1,atom1) = f(1,atom1) + fx |
605 |
|
f(2,atom1) = f(2,atom1) + fy |
606 |
|
f(3,atom1) = f(3,atom1) + fz |
607 |
< |
|
607 |
> |
|
608 |
|
f(1,atom2) = f(1,atom2) - fx |
609 |
|
f(2,atom2) = f(2,atom2) - fy |
610 |
|
f(3,atom2) = f(3,atom2) - fz |
611 |
|
#endif |
612 |
< |
|
612 |
> |
|
613 |
|
vpair = vpair + phab |
614 |
+ |
|
615 |
|
#ifdef IS_MPI |
616 |
|
id1 = AtomRowToGlobal(atom1) |
617 |
|
id2 = AtomColToGlobal(atom2) |
619 |
|
id1 = atom1 |
620 |
|
id2 = atom2 |
621 |
|
#endif |
622 |
< |
|
622 |
> |
|
623 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
624 |
< |
|
624 |
> |
|
625 |
|
fpair(1) = fpair(1) + fx |
626 |
|
fpair(2) = fpair(2) + fy |
627 |
|
fpair(3) = fpair(3) + fz |
864 |
– |
|
865 |
– |
endif |
866 |
– |
|
867 |
– |
if (nmflag) then |
628 |
|
|
869 |
– |
drhoidr = drha |
870 |
– |
drhojdr = drhb |
871 |
– |
d2rhoidrdr = d2rha |
872 |
– |
d2rhojdrdr = d2rhb |
873 |
– |
|
874 |
– |
#ifdef IS_MPI |
875 |
– |
d2 = d2vpdrdr + & |
876 |
– |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
877 |
– |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
878 |
– |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
879 |
– |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
880 |
– |
|
881 |
– |
#else |
882 |
– |
|
883 |
– |
d2 = d2vpdrdr + & |
884 |
– |
d2rhoidrdr*dfrhodrho(atom2) + & |
885 |
– |
d2rhojdrdr*dfrhodrho(atom1) + & |
886 |
– |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
887 |
– |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
888 |
– |
#endif |
889 |
– |
end if |
890 |
– |
|
891 |
– |
endif |
892 |
– |
end subroutine do_eam_pair |
893 |
– |
|
894 |
– |
|
895 |
– |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
896 |
– |
|
897 |
– |
integer :: atype, nx, j |
898 |
– |
real( kind = DP ), dimension(:) :: xa |
899 |
– |
real( kind = DP ), dimension(:) :: ya |
900 |
– |
real( kind = DP ), dimension(:) :: yppa |
901 |
– |
real( kind = DP ) :: x, y |
902 |
– |
real( kind = DP ) :: dy, d2y |
903 |
– |
real( kind = DP ) :: del, h, a, b, c, d |
904 |
– |
integer :: pp_arraySize |
905 |
– |
|
906 |
– |
|
907 |
– |
! this spline code assumes that the x points are equally spaced |
908 |
– |
! do not attempt to use this code if they are not. |
909 |
– |
|
910 |
– |
|
911 |
– |
! find the closest point with a value below our own: |
912 |
– |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
913 |
– |
|
914 |
– |
! check to make sure we're inside the spline range: |
915 |
– |
if ((j.gt.nx).or.(j.lt.1)) then |
916 |
– |
write(errMSG,*) "EAM_splint: x is outside bounds of spline: ",x,j |
917 |
– |
call handleError(routineName,errMSG) |
918 |
– |
endif |
919 |
– |
! check to make sure we haven't screwed up the calculation of j: |
920 |
– |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
921 |
– |
if (j.ne.nx) then |
922 |
– |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
923 |
– |
call handleError(routineName,errMSG) |
629 |
|
endif |
630 |
|
endif |
631 |
+ |
end subroutine do_eam_pair |
632 |
|
|
633 |
< |
del = xa(j+1) - x |
928 |
< |
h = xa(j+1) - xa(j) |
633 |
> |
subroutine lookupEAMSpline(cs, xval, yval) |
634 |
|
|
635 |
< |
a = del / h |
931 |
< |
b = 1.0E0_DP - a |
932 |
< |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
933 |
< |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
934 |
< |
|
935 |
< |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
936 |
< |
|
937 |
< |
dy = (ya(j+1)-ya(j))/h & |
938 |
< |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
939 |
< |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
940 |
< |
|
941 |
< |
|
942 |
< |
d2y = a*yppa(j) + b*yppa(j+1) |
943 |
< |
|
635 |
> |
implicit none |
636 |
|
|
637 |
< |
end subroutine eam_splint |
638 |
< |
|
639 |
< |
|
640 |
< |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
641 |
< |
|
642 |
< |
|
643 |
< |
! yp1 and ypn are the first derivatives of y at the two endpoints |
644 |
< |
! if boundary is 'L' the lower derivative is used |
953 |
< |
! if boundary is 'U' the upper derivative is used |
954 |
< |
! if boundary is 'B' then both derivatives are used |
955 |
< |
! if boundary is anything else, then both derivatives are assumed to be 0 |
637 |
> |
type (cubicSpline), intent(in) :: cs |
638 |
> |
real( kind = DP ), intent(in) :: xval |
639 |
> |
real( kind = DP ), intent(out) :: yval |
640 |
> |
real( kind = DP ) :: dx |
641 |
> |
integer :: i, j |
642 |
> |
! |
643 |
> |
! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
644 |
> |
! or is nearest to xval. |
645 |
|
|
646 |
< |
integer :: nx, i, k, max_array_size |
646 |
> |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
647 |
|
|
648 |
< |
real( kind = DP ), dimension(:) :: xa |
649 |
< |
real( kind = DP ), dimension(:) :: ya |
961 |
< |
real( kind = DP ), dimension(:) :: yppa |
962 |
< |
real( kind = DP ), dimension(size(xa)) :: u |
963 |
< |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
964 |
< |
character(len=*) :: boundary |
648 |
> |
dx = xval - cs%x(j) |
649 |
> |
yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
650 |
|
|
651 |
< |
! make sure the sizes match |
652 |
< |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
968 |
< |
call handleWarning("EAM_SPLINE","Array size mismatch") |
969 |
< |
end if |
651 |
> |
return |
652 |
> |
end subroutine lookupEAMSpline |
653 |
|
|
654 |
< |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
972 |
< |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
973 |
< |
yppa(1) = -0.5E0_DP |
974 |
< |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
975 |
< |
ya(1))/(xa(2)-xa(1))-yp1) |
976 |
< |
else |
977 |
< |
yppa(1) = 0.0E0_DP |
978 |
< |
u(1) = 0.0E0_DP |
979 |
< |
endif |
654 |
> |
subroutine lookupEAMSpline1d(cs, xval, yval, dydx) |
655 |
|
|
656 |
< |
do i = 2, nx - 1 |
657 |
< |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
658 |
< |
p = sig * yppa(i-1) + 2.0E0_DP |
659 |
< |
yppa(i) = (sig - 1.0E0_DP) / p |
660 |
< |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
661 |
< |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
662 |
< |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
988 |
< |
enddo |
656 |
> |
implicit none |
657 |
> |
|
658 |
> |
type (cubicSpline), intent(in) :: cs |
659 |
> |
real( kind = DP ), intent(in) :: xval |
660 |
> |
real( kind = DP ), intent(out) :: yval, dydx |
661 |
> |
real( kind = DP ) :: dx |
662 |
> |
integer :: i, j |
663 |
|
|
664 |
< |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
665 |
< |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
992 |
< |
qn = 0.5E0_DP |
993 |
< |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
994 |
< |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
995 |
< |
else |
996 |
< |
qn = 0.0E0_DP |
997 |
< |
un = 0.0E0_DP |
998 |
< |
endif |
664 |
> |
! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
665 |
> |
! or is nearest to xval. |
666 |
|
|
667 |
< |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
667 |
> |
|
668 |
> |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
669 |
|
|
670 |
< |
do k = nx-1, 1, -1 |
671 |
< |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
1004 |
< |
enddo |
670 |
> |
dx = xval - cs%x(j) |
671 |
> |
yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
672 |
|
|
673 |
< |
end subroutine eam_spline |
673 |
> |
dydx = cs%b(j) + dx*(2.0d0 * cs%c(j) + 3.0d0 * dx * cs%d(j)) |
674 |
> |
|
675 |
> |
return |
676 |
> |
end subroutine lookupEAMSpline1d |
677 |
|
|
678 |
|
end module eam |