| 54 |
|
|
| 55 |
|
PRIVATE |
| 56 |
|
|
| 57 |
+ |
|
| 58 |
|
#define __FORTRAN90 |
| 59 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 60 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 61 |
|
|
| 62 |
+ |
|
| 63 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
| 64 |
|
!! all were computed assuming distances are measured in angstroms |
| 65 |
|
!! Charge-Charge, assuming charges are measured in electrons |
| 78 |
|
integer, save :: summationMethod = NONE |
| 79 |
|
logical, save :: summationMethodChecked = .false. |
| 80 |
|
real(kind=DP), save :: defaultCutoff = 0.0_DP |
| 81 |
+ |
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
| 82 |
|
logical, save :: haveDefaultCutoff = .false. |
| 83 |
|
real(kind=DP), save :: dampingAlpha = 0.0_DP |
| 84 |
|
logical, save :: haveDampingAlpha = .false. |
| 85 |
< |
real(kind=DP), save :: dielectric = 0.0_DP |
| 85 |
> |
real(kind=DP), save :: dielectric = 1.0_DP |
| 86 |
|
logical, save :: haveDielectric = .false. |
| 87 |
|
real(kind=DP), save :: constERFC = 0.0_DP |
| 88 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
| 89 |
|
logical, save :: haveDWAconstants = .false. |
| 90 |
< |
real(kind=dp), save :: rcuti = 0.0_dp |
| 91 |
< |
real(kind=dp), save :: rcuti2 = 0.0_dp |
| 92 |
< |
real(kind=dp), save :: rcuti3 = 0.0_dp |
| 93 |
< |
real(kind=dp), save :: rcuti4 = 0.0_dp |
| 94 |
< |
real(kind=dp), save :: alphaPi = 0.0_dp |
| 95 |
< |
real(kind=dp), save :: invRootPi = 0.0_dp |
| 96 |
< |
|
| 90 |
> |
real(kind=dp), save :: rcuti = 0.0_DP |
| 91 |
> |
real(kind=dp), save :: rcuti2 = 0.0_DP |
| 92 |
> |
real(kind=dp), save :: rcuti3 = 0.0_DP |
| 93 |
> |
real(kind=dp), save :: rcuti4 = 0.0_DP |
| 94 |
> |
real(kind=dp), save :: alphaPi = 0.0_DP |
| 95 |
> |
real(kind=dp), save :: invRootPi = 0.0_DP |
| 96 |
> |
real(kind=dp), save :: rrf = 1.0_DP |
| 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 |
| 104 |
|
! error function for ifc version > 7. |
| 105 |
|
double precision, external :: derfc |
| 109 |
|
public :: setElectrostaticCutoffRadius |
| 110 |
|
public :: setDampedWolfAlpha |
| 111 |
|
public :: setReactionFieldDielectric |
| 112 |
+ |
public :: setReactionFieldPrefactor |
| 113 |
|
public :: newElectrostaticType |
| 114 |
|
public :: setCharge |
| 115 |
|
public :: setDipoleMoment |
| 118 |
|
public :: doElectrostaticPair |
| 119 |
|
public :: getCharge |
| 120 |
|
public :: getDipoleMoment |
| 110 |
– |
public :: pre22 |
| 121 |
|
public :: destroyElectrostaticTypes |
| 122 |
+ |
public :: rf_self_self |
| 123 |
|
|
| 124 |
|
type :: Electrostatic |
| 125 |
|
integer :: c_ident |
| 149 |
|
|
| 150 |
|
end subroutine setElectrostaticSummationMethod |
| 151 |
|
|
| 152 |
< |
subroutine setElectrostaticCutoffRadius(thisRcut) |
| 152 |
> |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
| 153 |
|
real(kind=dp), intent(in) :: thisRcut |
| 154 |
+ |
real(kind=dp), intent(in) :: thisRsw |
| 155 |
|
defaultCutoff = thisRcut |
| 156 |
+ |
rrf = defaultCutoff |
| 157 |
+ |
rt = thisRsw |
| 158 |
|
haveDefaultCutoff = .true. |
| 159 |
|
end subroutine setElectrostaticCutoffRadius |
| 160 |
|
|
| 170 |
|
haveDielectric = .true. |
| 171 |
|
end subroutine setReactionFieldDielectric |
| 172 |
|
|
| 173 |
+ |
subroutine setReactionFieldPrefactor |
| 174 |
+ |
if (haveDefaultCutoff .and. haveDielectric) then |
| 175 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
| 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") |
| 182 |
+ |
else |
| 183 |
+ |
call handleError("setReactionFieldPrefactor", "Dielectric not set") |
| 184 |
+ |
endif |
| 185 |
+ |
end subroutine setReactionFieldPrefactor |
| 186 |
+ |
|
| 187 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
| 188 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 189 |
|
|
| 420 |
|
constERFC = derfc(dampingAlpha*defaultCutoff) |
| 421 |
|
invRootPi = 0.56418958354775628695d0 |
| 422 |
|
alphaPi = 2*dampingAlpha*invRootPi |
| 423 |
< |
|
| 423 |
> |
|
| 424 |
|
haveDWAconstants = .true. |
| 425 |
|
endif |
| 426 |
|
endif |
| 476 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 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() |
| 459 |
– |
|
| 489 |
|
endif |
| 490 |
|
|
| 491 |
+ |
if (.not.preRFCalculated) then |
| 492 |
+ |
call setReactionFieldPrefactor() |
| 493 |
+ |
endif |
| 494 |
|
|
| 495 |
|
#ifdef IS_MPI |
| 496 |
|
me1 = atid_Row(atom1) |
| 503 |
|
!! some variables we'll need independent of electrostatic type: |
| 504 |
|
|
| 505 |
|
riji = 1.0d0 / rij |
| 506 |
< |
|
| 506 |
> |
|
| 507 |
|
xhat = d(1) * riji |
| 508 |
|
yhat = d(2) * riji |
| 509 |
|
zhat = d(3) * riji |
| 644 |
|
if (j_is_Charge) then |
| 645 |
|
|
| 646 |
|
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 615 |
– |
|
| 647 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
| 648 |
|
vpair = vpair + vterm |
| 649 |
|
epot = epot + sw*vterm |
| 650 |
|
|
| 651 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji*riji - rcuti2*rcuti) |
| 651 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
| 652 |
|
|
| 653 |
|
dudx = dudx + dudr * d(1) |
| 654 |
|
dudy = dudy + dudr * d(2) |
| 655 |
|
dudz = dudz + dudr * d(3) |
| 656 |
|
|
| 657 |
|
elseif (summationMethod .eq. DAMPED_WOLF) then |
| 627 |
– |
|
| 658 |
|
varERFC = derfc(dampingAlpha*rij) |
| 659 |
|
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
| 660 |
|
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
| 661 |
|
vpair = vpair + vterm |
| 662 |
|
epot = epot + sw*vterm |
| 663 |
|
|
| 664 |
< |
dudr = -sw*pre11*q_i*q_j * ( riji*(varERFC*riji*riji & |
| 665 |
< |
+ alphaPi*varEXP) & |
| 666 |
< |
- rcuti*(constERFC*rcuti2 & |
| 667 |
< |
+ alphaPi*constEXP) ) |
| 664 |
> |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
| 665 |
> |
+ alphaPi*varEXP) & |
| 666 |
> |
- (constERFC*rcuti2 & |
| 667 |
> |
+ alphaPi*constEXP)) ) |
| 668 |
|
|
| 669 |
|
dudx = dudx + dudr * d(1) |
| 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 |
| 1002 |
|
if (j_is_SplitDipole) then |
| 1158 |
|
|
| 1159 |
|
if (do_pot) then |
| 1160 |
|
#ifdef IS_MPI |
| 1161 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
| 1162 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
| 1161 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
| 1162 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
| 1163 |
|
#else |
| 1164 |
|
pot = pot + epot |
| 1165 |
|
#endif |
| 1263 |
|
|
| 1264 |
|
return |
| 1265 |
|
end subroutine doElectrostaticPair |
| 1188 |
– |
|
| 1189 |
– |
!! calculates the switching functions and their derivatives for a given |
| 1190 |
– |
subroutine calc_switch(r, mu, scale, dscale) |
| 1191 |
– |
|
| 1192 |
– |
real (kind=dp), intent(in) :: r, mu |
| 1193 |
– |
real (kind=dp), intent(inout) :: scale, dscale |
| 1194 |
– |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
| 1195 |
– |
|
| 1196 |
– |
! distances must be in angstroms |
| 1197 |
– |
rl = 2.75d0 |
| 1198 |
– |
ru = 3.75d0 |
| 1199 |
– |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
| 1200 |
– |
minRatio = mulow / (mu*mu) |
| 1201 |
– |
scaleVal = 1.0d0 - minRatio |
| 1202 |
– |
|
| 1203 |
– |
if (r.lt.rl) then |
| 1204 |
– |
scale = minRatio |
| 1205 |
– |
dscale = 0.0d0 |
| 1206 |
– |
elseif (r.gt.ru) then |
| 1207 |
– |
scale = 1.0d0 |
| 1208 |
– |
dscale = 0.0d0 |
| 1209 |
– |
else |
| 1210 |
– |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
| 1211 |
– |
/ ((ru - rl)**3) |
| 1212 |
– |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
| 1213 |
– |
endif |
| 1214 |
– |
|
| 1215 |
– |
return |
| 1216 |
– |
end subroutine calc_switch |
| 1266 |
|
|
| 1267 |
|
subroutine destroyElectrostaticTypes() |
| 1268 |
|
|
| 1270 |
|
|
| 1271 |
|
end subroutine destroyElectrostaticTypes |
| 1272 |
|
|
| 1273 |
+ |
subroutine rf_self_self(atom1, eFrame, rfpot, t, do_pot) |
| 1274 |
+ |
logical, intent(in) :: do_pot |
| 1275 |
+ |
integer, intent(in) :: atom1 |
| 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 |
+ |
! 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 |
+ |
! 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 |
+ |
! 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 |
+ |
|
| 1308 |
+ |
endif |
| 1309 |
+ |
|
| 1310 |
+ |
return |
| 1311 |
+ |
end subroutine rf_self_self |
| 1312 |
+ |
|
| 1313 |
|
end module electrostatic_module |
