6 |
|
use vector_class |
7 |
|
use simulation |
8 |
|
use status |
9 |
+ |
use lj |
10 |
|
#ifdef IS_MPI |
11 |
|
use mpiSimulation |
12 |
|
#endif |
25 |
|
|
26 |
|
public :: do_shape_pair |
27 |
|
public :: newShapeType |
28 |
+ |
public :: complete_Shape_FF |
29 |
|
|
30 |
|
|
31 |
|
type, private :: Shape |
73 |
|
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
74 |
|
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
75 |
|
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
76 |
< |
myAtid, status) |
76 |
> |
myATID, status) |
77 |
|
|
78 |
|
integer :: nContactFuncs |
79 |
|
integer :: nRangeFuncs |
80 |
|
integer :: nStrengthFuncs |
81 |
|
integer :: shape_ident |
82 |
|
integer :: status |
83 |
< |
integer :: myAtid |
83 |
> |
integer :: myATID |
84 |
|
integer :: bigL |
85 |
|
integer :: bigM |
86 |
|
integer :: j, me, nShapeTypes, nLJTypes, ntypes, current, alloc_stat |
106 |
|
call getMatchingElementList(atypes, "is_Shape", .true., & |
107 |
|
nShapeTypes, MatchList) |
108 |
|
|
109 |
< |
call getMatchingElementList(atypes, "is_LJ", .true., & |
109 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
110 |
|
nLJTypes, MatchList) |
111 |
|
|
112 |
|
ShapeMap%n_shapes = nShapeTypes + nLJTypes |
115 |
|
|
116 |
|
ntypes = getSize(atypes) |
117 |
|
|
118 |
< |
allocate(ShapeMap%atidToShape(ntypes)) |
118 |
> |
allocate(ShapeMap%atidToShape(0:ntypes)) |
119 |
|
end if |
120 |
|
|
121 |
|
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
128 |
|
return |
129 |
|
endif |
130 |
|
|
131 |
< |
call getElementProperty(atypes, myAtid, "c_ident", me) |
131 |
> |
call getElementProperty(atypes, myATID, 'c_ident', me) |
132 |
> |
|
133 |
|
ShapeMap%atidToShape(me) = current |
134 |
|
ShapeMap%Shapes(current)%atid = me |
135 |
|
ShapeMap%Shapes(current)%nContactFuncs = nContactFuncs |
189 |
|
integer, intent(out) :: stat |
190 |
|
integer :: alloc_stat |
191 |
|
|
192 |
+ |
stat = 0 |
193 |
|
if (associated(myShape%contactFuncLValue)) then |
194 |
|
deallocate(myShape%contactFuncLValue) |
195 |
|
endif |
255 |
|
stat = -1 |
256 |
|
return |
257 |
|
endif |
258 |
< |
|
258 |
> |
|
259 |
|
if (associated(myShape%strengthFuncLValue)) then |
260 |
|
deallocate(myShape%strengthFuncLValue) |
261 |
|
endif |
289 |
|
return |
290 |
|
endif |
291 |
|
|
292 |
+ |
return |
293 |
+ |
|
294 |
|
end subroutine allocateShape |
295 |
|
|
296 |
< |
subroutine init_Shape_FF(status) |
296 |
> |
subroutine complete_Shape_FF(status) |
297 |
|
integer :: status |
298 |
|
integer :: i, j, l, m, lm, function_type |
299 |
< |
real(kind=dp) :: bigSigma, myBigSigma, thisSigma, coeff, Phunc, spi |
294 |
< |
real(kind=dp) :: costheta, cpi, theta, Pi, phi, thisDP |
299 |
> |
real(kind=dp) :: thisDP, sigma |
300 |
|
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, thisIP, current |
301 |
|
logical :: thisProperty |
302 |
|
|
298 |
– |
Pi = 4.0d0 * datan(1.0d0) |
299 |
– |
|
303 |
|
status = 0 |
304 |
|
if (ShapeMap%currentShape == 0) then |
305 |
|
call handleError("init_Shape_FF", "No members in ShapeMap") |
306 |
|
status = -1 |
307 |
|
return |
308 |
|
end if |
309 |
< |
|
307 |
< |
bigSigma = 0.0d0 |
308 |
< |
do i = 1, ShapeMap%currentShape |
309 |
< |
|
310 |
< |
! Scan over theta and phi to |
311 |
< |
! find the largest contact in any direction.... |
312 |
< |
|
313 |
< |
myBigSigma = 0.0d0 |
314 |
< |
|
315 |
< |
do iTheta = 0, nSteps |
316 |
< |
theta = (Pi/2.0d0)*(dble(iTheta)/dble(nSteps)) |
317 |
< |
costheta = cos(theta) |
318 |
< |
|
319 |
< |
call Associated_Legendre(costheta, ShapeMap%Shapes(i)%bigL, & |
320 |
< |
ShapeMap%Shapes(i)%bigM, lmax, plm_i, dlm_i) |
321 |
< |
|
322 |
< |
do iPhi = 0, nSteps |
323 |
< |
phi = -Pi + 2.0d0 * Pi * (dble(iPhi)/dble(nSteps)) |
324 |
< |
cpi = cos(phi) |
325 |
< |
spi = sin(phi) |
326 |
< |
|
327 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(i)%bigM, & |
328 |
< |
CHEBYSHEV_TN, tm_i, dtm_i) |
329 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(i)%bigM, & |
330 |
< |
CHEBYSHEV_UN, um_i, dum_i) |
331 |
< |
|
332 |
< |
thisSigma = 0.0d0 |
333 |
< |
|
334 |
< |
do lm = 1, ShapeMap%Shapes(i)%nContactFuncs |
335 |
< |
|
336 |
< |
l = ShapeMap%Shapes(i)%ContactFuncLValue(lm) |
337 |
< |
m = ShapeMap%Shapes(i)%ContactFuncMValue(lm) |
338 |
< |
coeff = ShapeMap%Shapes(i)%ContactFuncCoefficient(lm) |
339 |
< |
function_type = ShapeMap%Shapes(i)%ContactFunctionType(lm) |
340 |
< |
|
341 |
< |
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
342 |
< |
Phunc = coeff * tm_i(m) |
343 |
< |
else |
344 |
< |
Phunc = coeff * spi * um_i(m-1) |
345 |
< |
endif |
346 |
< |
|
347 |
< |
thisSigma = thisSigma + plm_i(l,m)*Phunc |
348 |
< |
enddo |
349 |
< |
|
350 |
< |
if (thisSigma.gt.myBigSigma) myBigSigma = thisSigma |
351 |
< |
enddo |
352 |
< |
enddo |
353 |
< |
|
354 |
< |
if (myBigSigma.gt.bigSigma) bigSigma = myBigSigma |
355 |
< |
enddo |
356 |
< |
|
309 |
> |
|
310 |
|
nAtypes = getSize(atypes) |
311 |
|
|
312 |
|
if (nAtypes == 0) then |
314 |
|
return |
315 |
|
end if |
316 |
|
|
317 |
< |
do i = 1, nAtypes |
317 |
> |
! atypes comes from c side |
318 |
> |
do i = 0, nAtypes |
319 |
|
|
320 |
< |
call getElementProperty(atypes, i, "is_LJ", thisProperty) |
320 |
> |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
321 |
|
|
322 |
|
if (thisProperty) then |
323 |
|
|
330 |
|
|
331 |
|
ShapeMap%Shapes(current)%isLJ = .true. |
332 |
|
|
333 |
< |
call getElementProperty(atypes, i, "lj_epsilon", thisDP) |
334 |
< |
ShapeMap%Shapes(current)%epsilon = thisDP |
381 |
< |
|
382 |
< |
call getElementProperty(atypes, i, "lj_sigma", thisDP) |
383 |
< |
ShapeMap%Shapes(current)%sigma = thisDP |
384 |
< |
if (thisDP .gt. bigSigma) bigSigma = thisDP |
333 |
> |
ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
334 |
> |
ShapeMap%Shapes(current)%sigma = getSigma(thisIP) |
335 |
|
|
336 |
|
endif |
337 |
|
|
339 |
|
|
340 |
|
haveShapeMap = .true. |
341 |
|
|
342 |
< |
end subroutine init_Shape_FF |
342 |
> |
end subroutine complete_Shape_FF |
343 |
|
|
344 |
|
subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
345 |
|
pot, A, f, t, do_pot) |
346 |
|
|
347 |
+ |
INTEGER, PARAMETER:: LMAX = 64 |
348 |
+ |
INTEGER, PARAMETER:: MMAX = 64 |
349 |
+ |
|
350 |
|
integer, intent(in) :: atom1, atom2 |
351 |
|
real (kind=dp), intent(inout) :: rij, r2 |
352 |
|
real (kind=dp), dimension(3), intent(in) :: d |
438 |
|
real (kind=dp) :: fxji, fyji, fzji, fxjj, fyjj, fzjj |
439 |
|
real (kind=dp) :: fxradial, fyradial, fzradial |
440 |
|
|
441 |
+ |
real (kind=dp) :: plm_i(LMAX,MMAX), dlm_i(LMAX,MMAX) |
442 |
+ |
real (kind=dp) :: plm_j(LMAX,MMAX), dlm_j(LMAX,MMAX) |
443 |
+ |
real (kind=dp) :: tm_i(MMAX), dtm_i(MMAX), um_i(MMAX), dum_i(MMAX) |
444 |
+ |
real (kind=dp) :: tm_j(MMAX), dtm_j(MMAX), um_j(MMAX), dum_j(MMAX) |
445 |
+ |
|
446 |
|
if (.not.haveShapeMap) then |
447 |
|
call handleError("calc_shape", "NO SHAPEMAP!!!!") |
448 |
|
return |
450 |
|
|
451 |
|
!! We assume that the rotation matrices have already been calculated |
452 |
|
!! and placed in the A array. |
453 |
< |
|
453 |
> |
|
454 |
|
r3 = r2*rij |
455 |
|
r5 = r3*r2 |
456 |
|
|
472 |
|
#endif |
473 |
|
|
474 |
|
! use the atid to find the shape type (st) for each atom: |
517 |
– |
|
475 |
|
st1 = ShapeMap%atidToShape(atid1) |
476 |
|
st2 = ShapeMap%atidToShape(atid2) |
477 |
< |
|
477 |
> |
|
478 |
|
if (ShapeMap%Shapes(st1)%isLJ) then |
479 |
+ |
|
480 |
|
sigma_i = ShapeMap%Shapes(st1)%sigma |
481 |
|
s_i = ShapeMap%Shapes(st1)%sigma |
482 |
|
eps_i = ShapeMap%Shapes(st1)%epsilon |
517 |
|
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
518 |
|
|
519 |
|
#endif |
520 |
< |
|
520 |
> |
|
521 |
|
xi2 = xi*xi |
522 |
|
yi2 = yi*yi |
523 |
|
zi2 = zi*zi |
526 |
|
proji3 = proji*proji*proji |
527 |
|
|
528 |
|
cti = zi / rij |
529 |
+ |
|
530 |
|
dctidx = - zi * xi / r3 |
531 |
|
dctidy = - zi * yi / r3 |
532 |
|
dctidz = 1.0d0 / rij - zi2 / r3 |
551 |
|
dspiduz = xi * (1.0d0 / proji - yi2 / proji3) + (xi * yi2 / proji3) |
552 |
|
|
553 |
|
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigL, & |
554 |
< |
ShapeMap%Shapes(st1)%bigM, lmax, plm_i, dlm_i) |
554 |
> |
ShapeMap%Shapes(st1)%bigM, LMAX, & |
555 |
> |
plm_i, dlm_i) |
556 |
|
|
557 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, & |
557 |
> |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
558 |
|
CHEBYSHEV_TN, tm_i, dtm_i) |
559 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, & |
559 |
> |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
560 |
|
CHEBYSHEV_UN, um_i, dum_i) |
561 |
|
|
562 |
|
sigma_i = 0.0d0 |
588 |
|
function_type = ShapeMap%Shapes(st1)%ContactFunctionType(lm) |
589 |
|
|
590 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
591 |
+ |
! write(*,*) tm_i(m), ' is tm_i' |
592 |
|
Phunc = coeff * tm_i(m) |
593 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
594 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
607 |
|
endif |
608 |
|
|
609 |
|
sigma_i = sigma_i + plm_i(l,m)*Phunc |
610 |
< |
|
610 |
> |
write(*,*) plm_i(l,m), l, m |
611 |
|
dsigmaidx = dsigmaidx + plm_i(l,m)*dPhuncdX + & |
612 |
|
Phunc * dlm_i(l,m) * dctidx |
613 |
|
dsigmaidy = dsigmaidy + plm_i(l,m)*dPhuncdY + & |
689 |
|
dPhuncdUy = coeff*(spi * dum_i(m-1)*dcpiduy + dspiduy *um_i(m-1)) |
690 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
691 |
|
endif |
692 |
< |
|
692 |
> |
!write(*,*) eps_i, plm_i(l,m), Phunc |
693 |
|
eps_i = eps_i + plm_i(l,m)*Phunc |
694 |
|
|
695 |
|
depsidx = depsidx + plm_i(l,m)*dPhuncdX + & |
786 |
|
dspjduz = xj * (1.0d0 / projj - yi2 / projj3) + (xj * yj2 / projj3) |
787 |
|
|
788 |
|
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigL, & |
789 |
< |
ShapeMap%Shapes(st2)%bigM, lmax, plm_j, dlm_j) |
789 |
> |
ShapeMap%Shapes(st2)%bigM, LMAX, & |
790 |
> |
plm_j, dlm_j) |
791 |
|
|
792 |
< |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, & |
792 |
> |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
793 |
|
CHEBYSHEV_TN, tm_j, dtm_j) |
794 |
< |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, & |
794 |
> |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
795 |
|
CHEBYSHEV_UN, um_j, dum_j) |
796 |
|
|
797 |
|
sigma_j = 0.0d0 |
977 |
|
dsduxj = 0.5*dsjdux |
978 |
|
dsduyj = 0.5*dsjduy |
979 |
|
dsduzj = 0.5*dsjduz |
980 |
< |
|
980 |
> |
!write(*,*) eps_i, eps_j |
981 |
|
eps = sqrt(eps_i * eps_j) |
982 |
|
|
983 |
|
depsdxi = eps_j * depsidx / (2.0d0 * eps) |
1155 |
|
|
1156 |
|
end subroutine do_shape_pair |
1157 |
|
|
1158 |
< |
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1159 |
< |
|
1158 |
> |
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1159 |
> |
|
1160 |
|
! Purpose: Compute the associated Legendre functions |
1161 |
|
! Plm(x) and their derivatives Plm'(x) |
1162 |
|
! Input : x --- Argument of Plm(x) |
1173 |
|
! The original Fortran77 codes can be found here: |
1174 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1175 |
|
|
1176 |
< |
real (kind=8), intent(in) :: x |
1177 |
< |
integer, intent(in) :: l, m, lmax |
1178 |
< |
real (kind=8), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1176 |
> |
real (kind=dp), intent(in) :: x |
1177 |
> |
integer, intent(in) :: l, m, lmax |
1178 |
> |
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1179 |
|
integer :: i, j, ls |
1180 |
< |
real (kind=8) :: xq, xs |
1180 |
> |
real (kind=dp) :: xq, xs |
1181 |
|
|
1182 |
|
! zero out both arrays: |
1183 |
|
DO I = 0, m |
1184 |
|
DO J = 0, l |
1185 |
< |
PLM(J,I) = 0.0D0 |
1186 |
< |
DLM(J,I) = 0.0D0 |
1185 |
> |
PLM(J,I) = 0.0_dp |
1186 |
> |
DLM(J,I) = 0.0_dp |
1187 |
|
end DO |
1188 |
|
end DO |
1189 |
|
|
1216 |
|
DO I = 1, l |
1217 |
|
PLM(I, I) = -LS*(2.0D0*I-1.0D0)*XQ*PLM(I-1, I-1) |
1218 |
|
enddo |
1219 |
< |
|
1219 |
> |
|
1220 |
|
DO I = 0, l |
1221 |
|
PLM(I, I+1)=(2.0D0*I+1.0D0)*X*PLM(I, I) |
1222 |
|
enddo |
1223 |
< |
|
1223 |
> |
|
1224 |
|
DO I = 0, l |
1225 |
|
DO J = I+2, m |
1226 |
|
PLM(I, J)=((2.0D0*J-1.0D0)*X*PLM(I,J-1) - & |
1227 |
|
(I+J-1.0D0)*PLM(I,J-2))/(J-I) |
1228 |
|
end DO |
1229 |
|
end DO |
1230 |
< |
|
1230 |
> |
|
1231 |
|
DLM(0, 0)=0.0D0 |
1270 |
– |
|
1232 |
|
DO J = 1, m |
1233 |
|
DLM(0, J)=LS*J*(PLM(0,J-1)-X*PLM(0,J))/XS |
1234 |
|
end DO |
1235 |
< |
|
1235 |
> |
|
1236 |
|
DO I = 1, l |
1237 |
|
DO J = I, m |
1238 |
|
DLM(I,J) = LS*I*X*PLM(I, J)/XS + (J+I)*(J-I+1.0D0)/XQ*PLM(I-1, J) |
1239 |
|
end DO |
1240 |
|
end DO |
1241 |
< |
|
1241 |
> |
|
1242 |
|
RETURN |
1243 |
|
END SUBROUTINE Associated_Legendre |
1244 |
|
|
1245 |
|
|
1246 |
< |
subroutine Orthogonal_Polynomial(x, m, function_type, pl, dpl) |
1246 |
> |
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
1247 |
|
|
1248 |
|
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
1249 |
|
! or Ln(x) or Hn(x), and their derivatives |
1265 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1266 |
|
|
1267 |
|
real(kind=8), intent(in) :: x |
1268 |
< |
integer, intent(in):: m |
1268 |
> |
integer, intent(in):: m, mmax |
1269 |
|
integer, intent(in):: function_type |
1270 |
< |
real(kind=8), dimension(0:m), intent(inout) :: pl, dpl |
1270 |
> |
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
1271 |
|
|
1272 |
|
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
1273 |
|
integer :: k |
1322 |
|
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1323 |
|
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1324 |
|
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1325 |
< |
myAtid, status) |
1325 |
> |
myATID, status) |
1326 |
|
|
1327 |
|
use definitions |
1328 |
|
use shapes, only: newShapeType |
1331 |
|
integer :: nRangeFuncs |
1332 |
|
integer :: nStrengthFuncs |
1333 |
|
integer :: status |
1334 |
< |
integer :: myAtid |
1334 |
> |
integer :: myATID |
1335 |
|
|
1336 |
|
integer, dimension(nContactFuncs) :: ContactFuncLValue |
1337 |
|
integer, dimension(nContactFuncs) :: ContactFuncMValue |
1351 |
|
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1352 |
|
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1353 |
|
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1354 |
< |
myAtid, status) |
1354 |
> |
myATID, status) |
1355 |
|
|
1356 |
|
return |
1357 |
|
end subroutine makeShape |
1358 |
+ |
|
1359 |
+ |
subroutine completeShapeFF(status) |
1360 |
+ |
|
1361 |
+ |
use shapes, only: complete_Shape_FF |
1362 |
+ |
|
1363 |
+ |
integer, intent(out) :: status |
1364 |
+ |
integer :: myStatus |
1365 |
+ |
|
1366 |
+ |
myStatus = 0 |
1367 |
+ |
|
1368 |
+ |
call complete_Shape_FF(myStatus) |
1369 |
+ |
|
1370 |
+ |
status = myStatus |
1371 |
+ |
|
1372 |
+ |
return |
1373 |
+ |
end subroutine completeShapeFF |
1374 |
+ |
|