97 |
|
real(kind=dp), save :: rt = 1.0_DP |
98 |
|
real(kind=dp), save :: rrfsq = 1.0_DP |
99 |
|
real(kind=dp), save :: preRF = 0.0_DP |
100 |
+ |
real(kind=dp), save :: preRF2 = 0.0_DP |
101 |
|
logical, save :: preRFCalculated = .false. |
102 |
|
|
103 |
|
#ifdef __IFC |
118 |
|
public :: doElectrostaticPair |
119 |
|
public :: getCharge |
120 |
|
public :: getDipoleMoment |
120 |
– |
public :: pre22 |
121 |
|
public :: destroyElectrostaticTypes |
122 |
< |
public :: accumulate_rf |
123 |
< |
public :: accumulate_self_rf |
124 |
< |
public :: reaction_field_final |
125 |
< |
public :: rf_correct_forces |
122 |
> |
public :: rf_self_self |
123 |
|
|
124 |
|
type :: Electrostatic |
125 |
|
integer :: c_ident |
173 |
|
subroutine setReactionFieldPrefactor |
174 |
|
if (haveDefaultCutoff .and. haveDielectric) then |
175 |
|
defaultCutoff2 = defaultCutoff*defaultCutoff |
176 |
< |
preRF = pre22 * 2.0d0*(dielectric-1.0d0) / & |
176 |
> |
preRF = (dielectric-1.0d0) / & |
177 |
|
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
178 |
+ |
preRF2 = 2.0d0*preRF |
179 |
|
preRFCalculated = .true. |
180 |
|
else if (.not.haveDefaultCutoff) then |
181 |
|
call handleError("setReactionFieldPrefactor", "Default cutoff not set") |
477 |
|
real (kind=dp) :: scale, sc2, bigR |
478 |
|
real (kind=dp) :: varERFC, varEXP |
479 |
|
real (kind=dp) :: limScale |
480 |
+ |
real (kind=dp) :: preVal, rfVal |
481 |
|
|
482 |
|
if (.not.allocated(ElectrostaticMap)) then |
483 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
486 |
|
|
487 |
|
if (.not.summationMethodChecked) then |
488 |
|
call checkSummationMethod() |
490 |
– |
|
489 |
|
endif |
490 |
|
|
491 |
+ |
if (.not.preRFCalculated) then |
492 |
+ |
call setReactionFieldPrefactor() |
493 |
+ |
endif |
494 |
|
|
495 |
|
#ifdef IS_MPI |
496 |
|
me1 = atid_Row(atom1) |
644 |
|
if (j_is_Charge) then |
645 |
|
|
646 |
|
if (summationMethod .eq. UNDAMPED_WOLF) then |
646 |
– |
|
647 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
648 |
|
vpair = vpair + vterm |
649 |
|
epot = epot + sw*vterm |
655 |
|
dudz = dudz + dudr * d(3) |
656 |
|
|
657 |
|
elseif (summationMethod .eq. DAMPED_WOLF) then |
658 |
– |
|
658 |
|
varERFC = derfc(dampingAlpha*rij) |
659 |
|
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
660 |
|
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
670 |
|
dudy = dudy + dudr * d(2) |
671 |
|
dudz = dudz + dudr * d(3) |
672 |
|
|
673 |
< |
else |
673 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
674 |
> |
preVal = pre11 * q_i * q_j |
675 |
> |
rfVal = preRF*rij*rij |
676 |
> |
vterm = preVal * ( riji + rfVal ) |
677 |
> |
vpair = vpair + vterm |
678 |
> |
epot = epot + sw*vterm |
679 |
> |
|
680 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
681 |
> |
|
682 |
> |
dudx = dudx + dudr * xhat |
683 |
> |
dudy = dudy + dudr * yhat |
684 |
> |
dudz = dudz + dudr * zhat |
685 |
|
|
686 |
+ |
else |
687 |
|
vterm = pre11 * q_i * q_j * riji |
688 |
|
vpair = vpair + vterm |
689 |
|
epot = epot + sw*vterm |
960 |
|
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
961 |
|
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
962 |
|
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
963 |
+ |
|
964 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
965 |
+ |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
966 |
+ |
|
967 |
+ |
ri2 = riji * riji |
968 |
+ |
ri3 = ri2 * riji |
969 |
+ |
ri4 = ri2 * ri2 |
970 |
+ |
|
971 |
+ |
pref = pre22 * mu_i * mu_j |
972 |
+ |
|
973 |
+ |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
974 |
+ |
preRF2*ct_ij ) |
975 |
+ |
vpair = vpair + vterm |
976 |
+ |
epot = epot + sw*vterm |
977 |
+ |
|
978 |
+ |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
979 |
+ |
|
980 |
+ |
dudx = dudx + sw*pref*3.0d0*ri4 & |
981 |
+ |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
982 |
+ |
dudy = dudy + sw*pref*3.0d0*ri4 & |
983 |
+ |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
984 |
+ |
dudz = dudz + sw*pref*3.0d0*ri4 & |
985 |
+ |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
986 |
+ |
|
987 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
988 |
+ |
- preRF2*uz_j(1)) |
989 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
990 |
+ |
- preRF2*uz_j(2)) |
991 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
992 |
+ |
- preRF2*uz_j(3)) |
993 |
+ |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
994 |
+ |
- preRF2*uz_i(1)) |
995 |
+ |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
996 |
+ |
- preRF2*uz_i(2)) |
997 |
+ |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
998 |
+ |
- preRF2*uz_i(3)) |
999 |
|
|
1000 |
|
else |
1001 |
|
if (i_is_SplitDipole) then |
1270 |
|
|
1271 |
|
end subroutine destroyElectrostaticTypes |
1272 |
|
|
1273 |
< |
subroutine accumulate_rf(atom1, atom2, rij, eFrame, taper) |
1274 |
< |
|
1228 |
< |
integer, intent(in) :: atom1, atom2 |
1229 |
< |
real (kind = dp), intent(in) :: rij |
1230 |
< |
real (kind = dp), dimension(9,nLocal) :: eFrame |
1231 |
< |
|
1232 |
< |
integer :: me1, me2 |
1233 |
< |
real (kind = dp), intent(in) :: taper |
1234 |
< |
real (kind = dp):: mu1, mu2 |
1235 |
< |
real (kind = dp), dimension(3) :: ul1 |
1236 |
< |
real (kind = dp), dimension(3) :: ul2 |
1237 |
< |
|
1238 |
< |
integer :: localError |
1239 |
< |
|
1240 |
< |
#ifdef IS_MPI |
1241 |
< |
me1 = atid_Row(atom1) |
1242 |
< |
ul1(1) = eFrame_Row(3,atom1) |
1243 |
< |
ul1(2) = eFrame_Row(6,atom1) |
1244 |
< |
ul1(3) = eFrame_Row(9,atom1) |
1245 |
< |
|
1246 |
< |
me2 = atid_Col(atom2) |
1247 |
< |
ul2(1) = eFrame_Col(3,atom2) |
1248 |
< |
ul2(2) = eFrame_Col(6,atom2) |
1249 |
< |
ul2(3) = eFrame_Col(9,atom2) |
1250 |
< |
#else |
1251 |
< |
me1 = atid(atom1) |
1252 |
< |
ul1(1) = eFrame(3,atom1) |
1253 |
< |
ul1(2) = eFrame(6,atom1) |
1254 |
< |
ul1(3) = eFrame(9,atom1) |
1255 |
< |
|
1256 |
< |
me2 = atid(atom2) |
1257 |
< |
ul2(1) = eFrame(3,atom2) |
1258 |
< |
ul2(2) = eFrame(6,atom2) |
1259 |
< |
ul2(3) = eFrame(9,atom2) |
1260 |
< |
#endif |
1261 |
< |
|
1262 |
< |
mu1 = getDipoleMoment(me1) |
1263 |
< |
mu2 = getDipoleMoment(me2) |
1264 |
< |
|
1265 |
< |
#ifdef IS_MPI |
1266 |
< |
rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
1267 |
< |
rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
1268 |
< |
rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
1269 |
< |
|
1270 |
< |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
1271 |
< |
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
1272 |
< |
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
1273 |
< |
#else |
1274 |
< |
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
1275 |
< |
rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
1276 |
< |
rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
1277 |
< |
|
1278 |
< |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
1279 |
< |
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
1280 |
< |
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
1281 |
< |
#endif |
1282 |
< |
return |
1283 |
< |
end subroutine accumulate_rf |
1284 |
< |
|
1285 |
< |
subroutine accumulate_self_rf(atom1, mu1, eFrame) |
1286 |
< |
|
1273 |
> |
subroutine rf_self_self(atom1, eFrame, rfpot, t, do_pot) |
1274 |
> |
logical, intent(in) :: do_pot |
1275 |
|
integer, intent(in) :: atom1 |
1276 |
< |
real(kind=dp), intent(in) :: mu1 |
1276 |
> |
integer :: atid1 |
1277 |
|
real(kind=dp), dimension(9,nLocal) :: eFrame |
1278 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1279 |
+ |
real(kind=dp) :: mu1 |
1280 |
+ |
real(kind=dp) :: preVal, epot, rfpot |
1281 |
+ |
real(kind=dp) :: eix, eiy, eiz |
1282 |
|
|
1283 |
< |
!! should work for both MPI and non-MPI version since this is not pairwise. |
1284 |
< |
rf(1,atom1) = rf(1,atom1) + eFrame(3,atom1)*mu1 |
1285 |
< |
rf(2,atom1) = rf(2,atom1) + eFrame(6,atom1)*mu1 |
1286 |
< |
rf(3,atom1) = rf(3,atom1) + eFrame(9,atom1)*mu1 |
1283 |
> |
! this is a local only array, so we use the local atom type id's: |
1284 |
> |
atid1 = atid(atom1) |
1285 |
> |
|
1286 |
> |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1287 |
> |
mu1 = getDipoleMoment(atid1) |
1288 |
> |
|
1289 |
> |
preVal = pre22 * preRF2 * mu1*mu1 |
1290 |
> |
rfpot = rfpot - 0.5d0*preVal |
1291 |
|
|
1292 |
< |
return |
1293 |
< |
end subroutine accumulate_self_rf |
1292 |
> |
! The self-correction term adds into the reaction field vector |
1293 |
> |
|
1294 |
> |
eix = preVal * eFrame(3,atom1) |
1295 |
> |
eiy = preVal * eFrame(6,atom1) |
1296 |
> |
eiz = preVal * eFrame(9,atom1) |
1297 |
|
|
1298 |
< |
subroutine reaction_field_final(a1, mu1, eFrame, rfpot, t, do_pot) |
1298 |
> |
! once again, this is self-self, so only the local arrays are needed |
1299 |
> |
! even for MPI jobs: |
1300 |
> |
|
1301 |
> |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1302 |
> |
eFrame(9,atom1)*eiy |
1303 |
> |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1304 |
> |
eFrame(3,atom1)*eiz |
1305 |
> |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1306 |
> |
eFrame(6,atom1)*eix |
1307 |
|
|
1301 |
– |
integer, intent(in) :: a1 |
1302 |
– |
real (kind=dp), intent(in) :: mu1 |
1303 |
– |
real (kind=dp), intent(inout) :: rfpot |
1304 |
– |
logical, intent(in) :: do_pot |
1305 |
– |
real (kind = dp), dimension(9,nLocal) :: eFrame |
1306 |
– |
real (kind = dp), dimension(3,nLocal) :: t |
1307 |
– |
|
1308 |
– |
integer :: localError |
1309 |
– |
|
1310 |
– |
if (.not.preRFCalculated) then |
1311 |
– |
call setReactionFieldPrefactor() |
1308 |
|
endif |
1309 |
< |
|
1314 |
< |
! compute torques on dipoles: |
1315 |
< |
! pre converts from mu in units of debye to kcal/mol |
1316 |
< |
|
1317 |
< |
! The torque contribution is dipole cross reaction_field |
1318 |
< |
|
1319 |
< |
t(1,a1) = t(1,a1) + preRF*mu1*(eFrame(6,a1)*rf(3,a1) - & |
1320 |
< |
eFrame(9,a1)*rf(2,a1)) |
1321 |
< |
t(2,a1) = t(2,a1) + preRF*mu1*(eFrame(9,a1)*rf(1,a1) - & |
1322 |
< |
eFrame(3,a1)*rf(3,a1)) |
1323 |
< |
t(3,a1) = t(3,a1) + preRF*mu1*(eFrame(3,a1)*rf(2,a1) - & |
1324 |
< |
eFrame(6,a1)*rf(1,a1)) |
1325 |
< |
|
1326 |
< |
! the potential contribution is -1/2 dipole dot reaction_field |
1327 |
< |
|
1328 |
< |
if (do_pot) then |
1329 |
< |
rfpot = rfpot - 0.5d0 * preRF * mu1 * & |
1330 |
< |
(rf(1,a1)*eFrame(3,a1) + rf(2,a1)*eFrame(6,a1) + & |
1331 |
< |
rf(3,a1)*eFrame(9,a1)) |
1332 |
< |
endif |
1333 |
< |
|
1309 |
> |
|
1310 |
|
return |
1311 |
< |
end subroutine reaction_field_final |
1311 |
> |
end subroutine rf_self_self |
1312 |
|
|
1337 |
– |
subroutine rf_correct_forces(atom1, atom2, d, rij, eFrame, taper, f, fpair) |
1338 |
– |
|
1339 |
– |
integer, intent(in) :: atom1, atom2 |
1340 |
– |
real(kind=dp), dimension(3), intent(in) :: d |
1341 |
– |
real(kind=dp), intent(in) :: rij, taper |
1342 |
– |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1343 |
– |
real( kind = dp ), dimension(3,nLocal) :: f |
1344 |
– |
real( kind = dp ), dimension(3), intent(inout) :: fpair |
1345 |
– |
|
1346 |
– |
real (kind = dp), dimension(3) :: ul1 |
1347 |
– |
real (kind = dp), dimension(3) :: ul2 |
1348 |
– |
real (kind = dp) :: dtdr |
1349 |
– |
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
1350 |
– |
integer :: me1, me2, id1, id2 |
1351 |
– |
real (kind = dp) :: mu1, mu2 |
1352 |
– |
|
1353 |
– |
integer :: localError |
1354 |
– |
|
1355 |
– |
if (.not.preRFCalculated) then |
1356 |
– |
call setReactionFieldPrefactor() |
1357 |
– |
endif |
1358 |
– |
|
1359 |
– |
if (rij.le.rrf) then |
1360 |
– |
|
1361 |
– |
if (rij.lt.rt) then |
1362 |
– |
dtdr = 0.0d0 |
1363 |
– |
else |
1364 |
– |
! write(*,*) 'rf correct in taper region' |
1365 |
– |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
1366 |
– |
endif |
1367 |
– |
|
1368 |
– |
#ifdef IS_MPI |
1369 |
– |
me1 = atid_Row(atom1) |
1370 |
– |
ul1(1) = eFrame_Row(3,atom1) |
1371 |
– |
ul1(2) = eFrame_Row(6,atom1) |
1372 |
– |
ul1(3) = eFrame_Row(9,atom1) |
1373 |
– |
|
1374 |
– |
me2 = atid_Col(atom2) |
1375 |
– |
ul2(1) = eFrame_Col(3,atom2) |
1376 |
– |
ul2(2) = eFrame_Col(6,atom2) |
1377 |
– |
ul2(3) = eFrame_Col(9,atom2) |
1378 |
– |
#else |
1379 |
– |
me1 = atid(atom1) |
1380 |
– |
ul1(1) = eFrame(3,atom1) |
1381 |
– |
ul1(2) = eFrame(6,atom1) |
1382 |
– |
ul1(3) = eFrame(9,atom1) |
1383 |
– |
|
1384 |
– |
me2 = atid(atom2) |
1385 |
– |
ul2(1) = eFrame(3,atom2) |
1386 |
– |
ul2(2) = eFrame(6,atom2) |
1387 |
– |
ul2(3) = eFrame(9,atom2) |
1388 |
– |
#endif |
1389 |
– |
|
1390 |
– |
mu1 = getDipoleMoment(me1) |
1391 |
– |
mu2 = getDipoleMoment(me2) |
1392 |
– |
|
1393 |
– |
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
1394 |
– |
|
1395 |
– |
dudx = - preRF*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
1396 |
– |
dudy = - preRF*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
1397 |
– |
dudz = - preRF*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
1398 |
– |
|
1399 |
– |
#ifdef IS_MPI |
1400 |
– |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
1401 |
– |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
1402 |
– |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
1403 |
– |
|
1404 |
– |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
1405 |
– |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
1406 |
– |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
1407 |
– |
#else |
1408 |
– |
f(1,atom1) = f(1,atom1) + dudx |
1409 |
– |
f(2,atom1) = f(2,atom1) + dudy |
1410 |
– |
f(3,atom1) = f(3,atom1) + dudz |
1411 |
– |
|
1412 |
– |
f(1,atom2) = f(1,atom2) - dudx |
1413 |
– |
f(2,atom2) = f(2,atom2) - dudy |
1414 |
– |
f(3,atom2) = f(3,atom2) - dudz |
1415 |
– |
#endif |
1416 |
– |
|
1417 |
– |
#ifdef IS_MPI |
1418 |
– |
id1 = AtomRowToGlobal(atom1) |
1419 |
– |
id2 = AtomColToGlobal(atom2) |
1420 |
– |
#else |
1421 |
– |
id1 = atom1 |
1422 |
– |
id2 = atom2 |
1423 |
– |
#endif |
1424 |
– |
|
1425 |
– |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1426 |
– |
|
1427 |
– |
fpair(1) = fpair(1) + dudx |
1428 |
– |
fpair(2) = fpair(2) + dudy |
1429 |
– |
fpair(3) = fpair(3) + dudz |
1430 |
– |
|
1431 |
– |
endif |
1432 |
– |
|
1433 |
– |
end if |
1434 |
– |
return |
1435 |
– |
end subroutine rf_correct_forces |
1436 |
– |
|
1313 |
|
end module electrostatic_module |