54 |
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|
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 |
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|
125 |
|
type :: Electrostatic |
126 |
|
integer :: c_ident |
150 |
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|
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 |
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|
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 |