| 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 |
+ |
public :: rf_self_excludes |
| 124 |
|
|
| 125 |
|
type :: Electrostatic |
| 126 |
|
integer :: c_ident |
| 150 |
|
|
| 151 |
|
end subroutine setElectrostaticSummationMethod |
| 152 |
|
|
| 153 |
< |
subroutine setElectrostaticCutoffRadius(thisRcut) |
| 153 |
> |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
| 154 |
|
real(kind=dp), intent(in) :: thisRcut |
| 155 |
+ |
real(kind=dp), intent(in) :: thisRsw |
| 156 |
|
defaultCutoff = thisRcut |
| 157 |
+ |
rrf = defaultCutoff |
| 158 |
+ |
rt = thisRsw |
| 159 |
|
haveDefaultCutoff = .true. |
| 160 |
|
end subroutine setElectrostaticCutoffRadius |
| 161 |
|
|
| 170 |
|
dielectric = thisDielectric |
| 171 |
|
haveDielectric = .true. |
| 172 |
|
end subroutine setReactionFieldDielectric |
| 173 |
+ |
|
| 174 |
+ |
subroutine setReactionFieldPrefactor |
| 175 |
+ |
if (haveDefaultCutoff .and. haveDielectric) then |
| 176 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
| 177 |
+ |
preRF = (dielectric-1.0d0) / & |
| 178 |
+ |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
| 179 |
+ |
preRF2 = 2.0d0*preRF |
| 180 |
+ |
preRFCalculated = .true. |
| 181 |
+ |
else if (.not.haveDefaultCutoff) then |
| 182 |
+ |
call handleError("setReactionFieldPrefactor", "Default cutoff not set") |
| 183 |
+ |
else |
| 184 |
+ |
call handleError("setReactionFieldPrefactor", "Dielectric not set") |
| 185 |
+ |
endif |
| 186 |
+ |
end subroutine setReactionFieldPrefactor |
| 187 |
|
|
| 188 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
| 189 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 421 |
|
constERFC = derfc(dampingAlpha*defaultCutoff) |
| 422 |
|
invRootPi = 0.56418958354775628695d0 |
| 423 |
|
alphaPi = 2*dampingAlpha*invRootPi |
| 424 |
< |
|
| 424 |
> |
|
| 425 |
|
haveDWAconstants = .true. |
| 426 |
|
endif |
| 427 |
|
endif |
| 438 |
|
|
| 439 |
|
|
| 440 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 441 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 441 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot, indirect_only) |
| 442 |
|
|
| 443 |
< |
logical, intent(in) :: do_pot |
| 443 |
> |
logical, intent(in) :: do_pot, indirect_only |
| 444 |
|
|
| 445 |
|
integer, intent(in) :: atom1, atom2 |
| 446 |
|
integer :: localError |
| 477 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 478 |
|
real (kind=dp) :: scale, sc2, bigR |
| 479 |
|
real (kind=dp) :: varERFC, varEXP |
| 480 |
+ |
real (kind=dp) :: limScale |
| 481 |
+ |
real (kind=dp) :: preVal, rfVal |
| 482 |
|
|
| 483 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 484 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
| 487 |
|
|
| 488 |
|
if (.not.summationMethodChecked) then |
| 489 |
|
call checkSummationMethod() |
| 459 |
– |
|
| 490 |
|
endif |
| 491 |
|
|
| 492 |
+ |
if (.not.preRFCalculated) then |
| 493 |
+ |
call setReactionFieldPrefactor() |
| 494 |
+ |
endif |
| 495 |
|
|
| 496 |
|
#ifdef IS_MPI |
| 497 |
|
me1 = atid_Row(atom1) |
| 504 |
|
!! some variables we'll need independent of electrostatic type: |
| 505 |
|
|
| 506 |
|
riji = 1.0d0 / rij |
| 507 |
< |
|
| 507 |
> |
|
| 508 |
|
xhat = d(1) * riji |
| 509 |
|
yhat = d(2) * riji |
| 510 |
|
zhat = d(3) * riji |
| 645 |
|
if (j_is_Charge) then |
| 646 |
|
|
| 647 |
|
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 615 |
– |
|
| 648 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
| 649 |
|
vpair = vpair + vterm |
| 650 |
|
epot = epot + sw*vterm |
| 651 |
|
|
| 652 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji*riji - rcuti2*rcuti) |
| 652 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
| 653 |
|
|
| 654 |
|
dudx = dudx + dudr * d(1) |
| 655 |
|
dudy = dudy + dudr * d(2) |
| 656 |
|
dudz = dudz + dudr * d(3) |
| 657 |
|
|
| 658 |
|
elseif (summationMethod .eq. DAMPED_WOLF) then |
| 627 |
– |
|
| 659 |
|
varERFC = derfc(dampingAlpha*rij) |
| 660 |
|
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
| 661 |
|
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
| 662 |
|
vpair = vpair + vterm |
| 663 |
|
epot = epot + sw*vterm |
| 664 |
|
|
| 665 |
< |
dudr = -sw*pre11*q_i*q_j * ( riji*(varERFC*riji*riji & |
| 666 |
< |
+ alphaPi*varEXP) & |
| 667 |
< |
- rcuti*(constERFC*rcuti2 & |
| 668 |
< |
+ alphaPi*constEXP) ) |
| 665 |
> |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
| 666 |
> |
+ alphaPi*varEXP) & |
| 667 |
> |
- (constERFC*rcuti2 & |
| 668 |
> |
+ alphaPi*constEXP)) ) |
| 669 |
|
|
| 670 |
|
dudx = dudx + dudr * d(1) |
| 671 |
|
dudy = dudy + dudr * d(2) |
| 672 |
|
dudz = dudz + dudr * d(3) |
| 673 |
|
|
| 674 |
< |
else |
| 674 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
| 675 |
> |
preVal = pre11 * q_i * q_j |
| 676 |
> |
rfVal = preRF*rij*rij |
| 677 |
> |
vterm = preVal * ( riji + rfVal ) |
| 678 |
> |
|
| 679 |
> |
vpair = vpair + vterm |
| 680 |
> |
epot = epot + sw*vterm |
| 681 |
> |
|
| 682 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
| 683 |
> |
|
| 684 |
> |
dudx = dudx + dudr * xhat |
| 685 |
> |
dudy = dudy + dudr * yhat |
| 686 |
> |
dudz = dudz + dudr * zhat |
| 687 |
|
|
| 688 |
+ |
else |
| 689 |
|
vterm = pre11 * q_i * q_j * riji |
| 690 |
|
vpair = vpair + vterm |
| 691 |
|
epot = epot + sw*vterm |
| 728 |
|
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
| 729 |
|
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
| 730 |
|
|
| 731 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
| 732 |
+ |
ri2 = riji * riji |
| 733 |
+ |
ri3 = ri2 * riji |
| 734 |
+ |
|
| 735 |
+ |
pref = pre12 * q_i * mu_j |
| 736 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
| 737 |
+ |
vpair = vpair + vterm |
| 738 |
+ |
epot = epot + sw*vterm |
| 739 |
+ |
|
| 740 |
+ |
!! this has a + sign in the () because the rij vector is |
| 741 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 742 |
+ |
!! as the point dipole, which is atom j in this case. |
| 743 |
+ |
|
| 744 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
| 745 |
+ |
preRF2*uz_j(1) ) |
| 746 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
| 747 |
+ |
preRF2*uz_j(2) ) |
| 748 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
| 749 |
+ |
preRF2*uz_j(3) ) |
| 750 |
+ |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
| 751 |
+ |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
| 752 |
+ |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
| 753 |
+ |
|
| 754 |
|
else |
| 755 |
|
if (j_is_SplitDipole) then |
| 756 |
|
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 902 |
|
vpair = vpair + vterm |
| 903 |
|
epot = epot + sw*vterm |
| 904 |
|
|
| 838 |
– |
!! this has a + sign in the () because the rij vector is |
| 839 |
– |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 840 |
– |
!! as the point dipole, which is atom j in this case. |
| 841 |
– |
|
| 905 |
|
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
| 906 |
|
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
| 907 |
|
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
| 909 |
|
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
| 910 |
|
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
| 911 |
|
|
| 912 |
< |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
| 913 |
< |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
| 914 |
< |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
| 912 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
| 913 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
| 914 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
| 915 |
|
|
| 916 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
| 917 |
+ |
ri2 = riji * riji |
| 918 |
+ |
ri3 = ri2 * riji |
| 919 |
+ |
|
| 920 |
+ |
pref = pre12 * q_j * mu_i |
| 921 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
| 922 |
+ |
vpair = vpair + vterm |
| 923 |
+ |
epot = epot + sw*vterm |
| 924 |
+ |
|
| 925 |
+ |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
| 926 |
+ |
preRF2*uz_i(1) ) |
| 927 |
+ |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
| 928 |
+ |
preRF2*uz_i(2) ) |
| 929 |
+ |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
| 930 |
+ |
preRF2*uz_i(3) ) |
| 931 |
+ |
|
| 932 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
| 933 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
| 934 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
| 935 |
+ |
|
| 936 |
|
else |
| 937 |
|
if (i_is_SplitDipole) then |
| 938 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 1002 |
|
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
| 1003 |
|
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
| 1004 |
|
|
| 1005 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
| 1006 |
+ |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 1007 |
+ |
|
| 1008 |
+ |
ri2 = riji * riji |
| 1009 |
+ |
ri3 = ri2 * riji |
| 1010 |
+ |
ri4 = ri2 * ri2 |
| 1011 |
+ |
|
| 1012 |
+ |
pref = pre22 * mu_i * mu_j |
| 1013 |
+ |
|
| 1014 |
+ |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
| 1015 |
+ |
preRF2*ct_ij ) |
| 1016 |
+ |
vpair = vpair + vterm |
| 1017 |
+ |
epot = epot + sw*vterm |
| 1018 |
+ |
|
| 1019 |
+ |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
| 1020 |
+ |
|
| 1021 |
+ |
dudx = dudx + sw*pref*3.0d0*ri4 & |
| 1022 |
+ |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 1023 |
+ |
dudy = dudy + sw*pref*3.0d0*ri4 & |
| 1024 |
+ |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 1025 |
+ |
dudz = dudz + sw*pref*3.0d0*ri4 & |
| 1026 |
+ |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 1027 |
+ |
|
| 1028 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
| 1029 |
+ |
- preRF2*uz_j(1)) |
| 1030 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
| 1031 |
+ |
- preRF2*uz_j(2)) |
| 1032 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
| 1033 |
+ |
- preRF2*uz_j(3)) |
| 1034 |
+ |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
| 1035 |
+ |
- preRF2*uz_i(1)) |
| 1036 |
+ |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
| 1037 |
+ |
- preRF2*uz_i(2)) |
| 1038 |
+ |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
| 1039 |
+ |
- preRF2*uz_i(3)) |
| 1040 |
+ |
|
| 1041 |
|
else |
| 1042 |
|
if (i_is_SplitDipole) then |
| 1043 |
|
if (j_is_SplitDipole) then |
| 1199 |
|
|
| 1200 |
|
if (do_pot) then |
| 1201 |
|
#ifdef IS_MPI |
| 1202 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
| 1203 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
| 1202 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
| 1203 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
| 1204 |
|
#else |
| 1205 |
|
pot = pot + epot |
| 1206 |
|
#endif |
| 1305 |
|
return |
| 1306 |
|
end subroutine doElectrostaticPair |
| 1307 |
|
|
| 1308 |
< |
!! calculates the switching functions and their derivatives for a given |
| 1309 |
< |
subroutine calc_switch(r, mu, scale, dscale) |
| 1310 |
< |
|
| 1311 |
< |
real (kind=dp), intent(in) :: r, mu |
| 1312 |
< |
real (kind=dp), intent(inout) :: scale, dscale |
| 1313 |
< |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
| 1314 |
< |
|
| 1315 |
< |
! distances must be in angstroms |
| 1316 |
< |
rl = 2.75d0 |
| 1317 |
< |
ru = 3.75d0 |
| 1318 |
< |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
| 1319 |
< |
minRatio = mulow / (mu*mu) |
| 1320 |
< |
scaleVal = 1.0d0 - minRatio |
| 1308 |
> |
subroutine destroyElectrostaticTypes() |
| 1309 |
> |
|
| 1310 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
| 1311 |
> |
|
| 1312 |
> |
end subroutine destroyElectrostaticTypes |
| 1313 |
> |
|
| 1314 |
> |
subroutine rf_self_self(atom1, eFrame, rfpot, t, do_pot) |
| 1315 |
> |
logical, intent(in) :: do_pot |
| 1316 |
> |
integer, intent(in) :: atom1 |
| 1317 |
> |
integer :: atid1 |
| 1318 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1319 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
| 1320 |
> |
real(kind=dp) :: mu1 |
| 1321 |
> |
real(kind=dp) :: preVal, epot, rfpot |
| 1322 |
> |
real(kind=dp) :: eix, eiy, eiz |
| 1323 |
> |
|
| 1324 |
> |
if (.not.preRFCalculated) then |
| 1325 |
> |
call setReactionFieldPrefactor() |
| 1326 |
> |
endif |
| 1327 |
> |
|
| 1328 |
> |
! this is a local only array, so we use the local atom type id's: |
| 1329 |
> |
atid1 = atid(atom1) |
| 1330 |
|
|
| 1331 |
< |
if (r.lt.rl) then |
| 1332 |
< |
scale = minRatio |
| 1333 |
< |
dscale = 0.0d0 |
| 1334 |
< |
elseif (r.gt.ru) then |
| 1335 |
< |
scale = 1.0d0 |
| 1336 |
< |
dscale = 0.0d0 |
| 1337 |
< |
else |
| 1338 |
< |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
| 1339 |
< |
/ ((ru - rl)**3) |
| 1340 |
< |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
| 1331 |
> |
if (ElectrostaticMap(atid1)%is_Dipole) then |
| 1332 |
> |
mu1 = getDipoleMoment(atid1) |
| 1333 |
> |
|
| 1334 |
> |
preVal = pre22 * preRF2 * mu1*mu1 |
| 1335 |
> |
rfpot = rfpot - 0.5d0*preVal |
| 1336 |
> |
|
| 1337 |
> |
! The self-correction term adds into the reaction field vector |
| 1338 |
> |
|
| 1339 |
> |
eix = preVal * eFrame(3,atom1) |
| 1340 |
> |
eiy = preVal * eFrame(6,atom1) |
| 1341 |
> |
eiz = preVal * eFrame(9,atom1) |
| 1342 |
> |
|
| 1343 |
> |
! once again, this is self-self, so only the local arrays are needed |
| 1344 |
> |
! even for MPI jobs: |
| 1345 |
> |
|
| 1346 |
> |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
| 1347 |
> |
eFrame(9,atom1)*eiy |
| 1348 |
> |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
| 1349 |
> |
eFrame(3,atom1)*eiz |
| 1350 |
> |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
| 1351 |
> |
eFrame(6,atom1)*eix |
| 1352 |
> |
|
| 1353 |
|
endif |
| 1354 |
< |
|
| 1354 |
> |
|
| 1355 |
|
return |
| 1356 |
< |
end subroutine calc_switch |
| 1356 |
> |
end subroutine rf_self_self |
| 1357 |
|
|
| 1358 |
< |
subroutine destroyElectrostaticTypes() |
| 1358 |
> |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, rfpot, & |
| 1359 |
> |
f, t, do_pot) |
| 1360 |
> |
logical, intent(in) :: do_pot |
| 1361 |
> |
integer, intent(in) :: atom1 |
| 1362 |
> |
integer, intent(in) :: atom2 |
| 1363 |
> |
logical :: i_is_Charge, j_is_Charge |
| 1364 |
> |
logical :: i_is_Dipole, j_is_Dipole |
| 1365 |
> |
integer :: atid1 |
| 1366 |
> |
integer :: atid2 |
| 1367 |
> |
real(kind=dp), intent(in) :: rij |
| 1368 |
> |
real(kind=dp), intent(in) :: sw |
| 1369 |
> |
real(kind=dp), intent(in), dimension(3) :: d |
| 1370 |
> |
real(kind=dp), intent(inout) :: vpair |
| 1371 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1372 |
> |
real(kind=dp), dimension(3,nLocal) :: f |
| 1373 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
| 1374 |
> |
real (kind = dp), dimension(3) :: duduz_i |
| 1375 |
> |
real (kind = dp), dimension(3) :: duduz_j |
| 1376 |
> |
real (kind = dp), dimension(3) :: uz_i |
| 1377 |
> |
real (kind = dp), dimension(3) :: uz_j |
| 1378 |
> |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
| 1379 |
> |
real(kind=dp) :: xhat, yhat, zhat |
| 1380 |
> |
real(kind=dp) :: ct_i, ct_j |
| 1381 |
> |
real(kind=dp) :: ri2, ri3, riji, vterm |
| 1382 |
> |
real(kind=dp) :: pref, preVal, rfVal, rfpot |
| 1383 |
> |
real(kind=dp) :: dudx, dudy, dudz, dudr |
| 1384 |
|
|
| 1385 |
< |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
| 1385 |
> |
if (.not.preRFCalculated) then |
| 1386 |
> |
call setReactionFieldPrefactor() |
| 1387 |
> |
endif |
| 1388 |
|
|
| 1389 |
< |
end subroutine destroyElectrostaticTypes |
| 1389 |
> |
dudx = 0.0d0 |
| 1390 |
> |
dudy = 0.0d0 |
| 1391 |
> |
dudz = 0.0d0 |
| 1392 |
|
|
| 1393 |
+ |
riji = 1.0d0/rij |
| 1394 |
+ |
|
| 1395 |
+ |
xhat = d(1) * riji |
| 1396 |
+ |
yhat = d(2) * riji |
| 1397 |
+ |
zhat = d(3) * riji |
| 1398 |
+ |
|
| 1399 |
+ |
! this is a local only array, so we use the local atom type id's: |
| 1400 |
+ |
atid1 = atid(atom1) |
| 1401 |
+ |
atid2 = atid(atom2) |
| 1402 |
+ |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
| 1403 |
+ |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
| 1404 |
+ |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
| 1405 |
+ |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
| 1406 |
+ |
|
| 1407 |
+ |
if (i_is_Charge.and.j_is_Charge) then |
| 1408 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
| 1409 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
| 1410 |
+ |
|
| 1411 |
+ |
preVal = pre11 * q_i * q_j |
| 1412 |
+ |
rfVal = preRF*rij*rij |
| 1413 |
+ |
vterm = preVal * rfVal |
| 1414 |
+ |
|
| 1415 |
+ |
rfpot = rfpot + sw*vterm |
| 1416 |
+ |
|
| 1417 |
+ |
dudr = sw*preVal * 2.0d0*rfVal*riji |
| 1418 |
+ |
|
| 1419 |
+ |
dudx = dudx + dudr * xhat |
| 1420 |
+ |
dudy = dudy + dudr * yhat |
| 1421 |
+ |
dudz = dudz + dudr * zhat |
| 1422 |
+ |
|
| 1423 |
+ |
elseif (i_is_Charge.and.j_is_Dipole) then |
| 1424 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
| 1425 |
+ |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
| 1426 |
+ |
uz_j(1) = eFrame(3,atom2) |
| 1427 |
+ |
uz_j(2) = eFrame(6,atom2) |
| 1428 |
+ |
uz_j(3) = eFrame(9,atom2) |
| 1429 |
+ |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 1430 |
+ |
|
| 1431 |
+ |
ri2 = riji * riji |
| 1432 |
+ |
ri3 = ri2 * riji |
| 1433 |
+ |
|
| 1434 |
+ |
pref = pre12 * q_i * mu_j |
| 1435 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
| 1436 |
+ |
rfpot = rfpot + sw*vterm |
| 1437 |
+ |
|
| 1438 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) - preRF2*uz_j(1) ) |
| 1439 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) - preRF2*uz_j(2) ) |
| 1440 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) - preRF2*uz_j(3) ) |
| 1441 |
+ |
|
| 1442 |
+ |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
| 1443 |
+ |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
| 1444 |
+ |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
| 1445 |
+ |
|
| 1446 |
+ |
elseif (i_is_Dipole.and.j_is_Charge) then |
| 1447 |
+ |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
| 1448 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
| 1449 |
+ |
uz_i(1) = eFrame(3,atom1) |
| 1450 |
+ |
uz_i(2) = eFrame(6,atom1) |
| 1451 |
+ |
uz_i(3) = eFrame(9,atom1) |
| 1452 |
+ |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 1453 |
+ |
|
| 1454 |
+ |
ri2 = riji * riji |
| 1455 |
+ |
ri3 = ri2 * riji |
| 1456 |
+ |
|
| 1457 |
+ |
pref = pre12 * q_j * mu_i |
| 1458 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
| 1459 |
+ |
rfpot = rfpot + sw*vterm |
| 1460 |
+ |
|
| 1461 |
+ |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) - preRF2*uz_i(1) ) |
| 1462 |
+ |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) - preRF2*uz_i(2) ) |
| 1463 |
+ |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) - preRF2*uz_i(3) ) |
| 1464 |
+ |
|
| 1465 |
+ |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
| 1466 |
+ |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
| 1467 |
+ |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
| 1468 |
+ |
|
| 1469 |
+ |
endif |
| 1470 |
+ |
|
| 1471 |
+ |
! accumulate the forces and torques resulting from the RF self term |
| 1472 |
+ |
f(1,atom1) = f(1,atom1) + dudx |
| 1473 |
+ |
f(2,atom1) = f(2,atom1) + dudy |
| 1474 |
+ |
f(3,atom1) = f(3,atom1) + dudz |
| 1475 |
+ |
|
| 1476 |
+ |
f(1,atom2) = f(1,atom2) - dudx |
| 1477 |
+ |
f(2,atom2) = f(2,atom2) - dudy |
| 1478 |
+ |
f(3,atom2) = f(3,atom2) - dudz |
| 1479 |
+ |
|
| 1480 |
+ |
if (i_is_Dipole) then |
| 1481 |
+ |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1482 |
+ |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1483 |
+ |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 1484 |
+ |
elseif (j_is_Dipole) then |
| 1485 |
+ |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 1486 |
+ |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 1487 |
+ |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 1488 |
+ |
endif |
| 1489 |
+ |
|
| 1490 |
+ |
return |
| 1491 |
+ |
end subroutine rf_self_excludes |
| 1492 |
+ |
|
| 1493 |
|
end module electrostatic_module |
