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 |
< |
|
89 |
> |
real(kind=dp), save :: rcuti = 0.0_DP |
90 |
> |
real(kind=dp), save :: rcuti2 = 0.0_DP |
91 |
> |
real(kind=dp), save :: rcuti3 = 0.0_DP |
92 |
> |
real(kind=dp), save :: rcuti4 = 0.0_DP |
93 |
> |
real(kind=dp), save :: alphaPi = 0.0_DP |
94 |
> |
real(kind=dp), save :: invRootPi = 0.0_DP |
95 |
> |
real(kind=dp), save :: rrf = 1.0_DP |
96 |
> |
real(kind=dp), save :: rt = 1.0_DP |
97 |
> |
real(kind=dp), save :: rrfsq = 1.0_DP |
98 |
> |
real(kind=dp), save :: preRF = 0.0_DP |
99 |
> |
real(kind=dp), save :: preRF2 = 0.0_DP |
100 |
> |
|
101 |
|
#ifdef __IFC |
102 |
|
! error function for ifc version > 7. |
103 |
|
double precision, external :: derfc |
115 |
|
public :: doElectrostaticPair |
116 |
|
public :: getCharge |
117 |
|
public :: getDipoleMoment |
110 |
– |
public :: pre22 |
118 |
|
public :: destroyElectrostaticTypes |
119 |
+ |
public :: self_self |
120 |
+ |
public :: rf_self_excludes |
121 |
|
|
122 |
|
type :: Electrostatic |
123 |
|
integer :: c_ident |
147 |
|
|
148 |
|
end subroutine setElectrostaticSummationMethod |
149 |
|
|
150 |
< |
subroutine setElectrostaticCutoffRadius(thisRcut) |
150 |
> |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
151 |
|
real(kind=dp), intent(in) :: thisRcut |
152 |
+ |
real(kind=dp), intent(in) :: thisRsw |
153 |
|
defaultCutoff = thisRcut |
154 |
+ |
rrf = defaultCutoff |
155 |
+ |
rt = thisRsw |
156 |
|
haveDefaultCutoff = .true. |
157 |
|
end subroutine setElectrostaticCutoffRadius |
158 |
|
|
390 |
|
rcuti4 = rcuti2*rcuti2 |
391 |
|
|
392 |
|
if (summationMethod .eq. DAMPED_WOLF) then |
393 |
< |
if (.not.haveDWAconstants) then |
394 |
< |
|
383 |
< |
if (.not.haveDampingAlpha) then |
384 |
< |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
385 |
< |
endif |
386 |
< |
|
387 |
< |
if (.not.haveDefaultCutoff) then |
388 |
< |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
389 |
< |
endif |
390 |
< |
|
391 |
< |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
392 |
< |
constERFC = derfc(dampingAlpha*defaultCutoff) |
393 |
< |
invRootPi = 0.56418958354775628695d0 |
394 |
< |
alphaPi = 2*dampingAlpha*invRootPi |
395 |
< |
|
396 |
< |
haveDWAconstants = .true. |
393 |
> |
if (.not.haveDampingAlpha) then |
394 |
> |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
395 |
|
endif |
396 |
+ |
|
397 |
+ |
if (.not.haveDefaultCutoff) then |
398 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
399 |
+ |
endif |
400 |
+ |
|
401 |
+ |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
402 |
+ |
constERFC = derfc(dampingAlpha*defaultCutoff) |
403 |
+ |
invRootPi = 0.56418958354775628695d0 |
404 |
+ |
alphaPi = 2*dampingAlpha*invRootPi |
405 |
+ |
|
406 |
|
endif |
407 |
|
|
408 |
|
if (summationMethod .eq. REACTION_FIELD) then |
409 |
< |
if (.not.haveDielectric) then |
410 |
< |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
409 |
> |
if (haveDielectric) then |
410 |
> |
defaultCutoff2 = defaultCutoff*defaultCutoff |
411 |
> |
preRF = (dielectric-1.0d0) / & |
412 |
> |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
413 |
> |
preRF2 = 2.0d0*preRF |
414 |
> |
else |
415 |
> |
call handleError("checkSummationMethod", "Dielectric not set") |
416 |
|
endif |
417 |
+ |
|
418 |
|
endif |
419 |
|
|
420 |
|
summationMethodChecked = .true. |
421 |
|
end subroutine checkSummationMethod |
422 |
|
|
423 |
|
|
410 |
– |
|
424 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
425 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
426 |
|
|
432 |
|
real(kind=dp), intent(in) :: rij, r2, sw |
433 |
|
real(kind=dp), intent(in), dimension(3) :: d |
434 |
|
real(kind=dp), intent(inout) :: vpair |
435 |
< |
real(kind=dp), intent(inout), dimension(3) :: fpair |
435 |
> |
real(kind=dp), intent(inout), dimension(3) :: fpair |
436 |
|
|
437 |
|
real( kind = dp ) :: pot |
438 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
461 |
|
real (kind=dp) :: dudx, dudy, dudz |
462 |
|
real (kind=dp) :: scale, sc2, bigR |
463 |
|
real (kind=dp) :: varERFC, varEXP |
464 |
+ |
real (kind=dp) :: limScale |
465 |
+ |
real (kind=dp) :: preVal, rfVal |
466 |
|
|
467 |
|
if (.not.allocated(ElectrostaticMap)) then |
468 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
471 |
|
|
472 |
|
if (.not.summationMethodChecked) then |
473 |
|
call checkSummationMethod() |
459 |
– |
|
474 |
|
endif |
475 |
|
|
462 |
– |
|
476 |
|
#ifdef IS_MPI |
477 |
|
me1 = atid_Row(atom1) |
478 |
|
me2 = atid_Col(atom2) |
484 |
|
!! some variables we'll need independent of electrostatic type: |
485 |
|
|
486 |
|
riji = 1.0d0 / rij |
487 |
< |
|
487 |
> |
|
488 |
|
xhat = d(1) * riji |
489 |
|
yhat = d(2) * riji |
490 |
|
zhat = d(3) * riji |
625 |
|
if (j_is_Charge) then |
626 |
|
|
627 |
|
if (summationMethod .eq. UNDAMPED_WOLF) then |
615 |
– |
|
628 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
629 |
|
vpair = vpair + vterm |
630 |
|
epot = epot + sw*vterm |
631 |
|
|
632 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji*riji - rcuti2*rcuti) |
632 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2) |
633 |
|
|
634 |
< |
dudx = dudx + dudr * d(1) |
635 |
< |
dudy = dudy + dudr * d(2) |
636 |
< |
dudz = dudz + dudr * d(3) |
634 |
> |
dudx = dudx + dudr * xhat |
635 |
> |
dudy = dudy + dudr * yhat |
636 |
> |
dudz = dudz + dudr * zhat |
637 |
|
|
638 |
|
elseif (summationMethod .eq. DAMPED_WOLF) then |
627 |
– |
|
639 |
|
varERFC = derfc(dampingAlpha*rij) |
640 |
|
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
641 |
|
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
642 |
|
vpair = vpair + vterm |
643 |
|
epot = epot + sw*vterm |
644 |
|
|
645 |
< |
dudr = -sw*pre11*q_i*q_j * ( riji*(varERFC*riji*riji & |
646 |
< |
+ alphaPi*varEXP) & |
647 |
< |
- rcuti*(constERFC*rcuti2 & |
648 |
< |
+ alphaPi*constEXP) ) |
645 |
> |
dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
646 |
> |
+ alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
647 |
> |
+ alphaPi*constEXP*rcuti)) ) |
648 |
> |
|
649 |
> |
dudx = dudx + dudr * xhat |
650 |
> |
dudy = dudy + dudr * yhat |
651 |
> |
dudz = dudz + dudr * zhat |
652 |
> |
|
653 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
654 |
> |
preVal = pre11 * q_i * q_j |
655 |
> |
rfVal = preRF*rij*rij |
656 |
> |
vterm = preVal * ( riji + rfVal ) |
657 |
|
|
658 |
< |
dudx = dudx + dudr * d(1) |
659 |
< |
dudy = dudy + dudr * d(2) |
660 |
< |
dudz = dudz + dudr * d(3) |
658 |
> |
vpair = vpair + vterm |
659 |
> |
epot = epot + sw*vterm |
660 |
> |
|
661 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
662 |
> |
|
663 |
> |
dudx = dudx + dudr * xhat |
664 |
> |
dudy = dudy + dudr * yhat |
665 |
> |
dudz = dudz + dudr * zhat |
666 |
|
|
667 |
|
else |
644 |
– |
|
668 |
|
vterm = pre11 * q_i * q_j * riji |
669 |
|
vpair = vpair + vterm |
670 |
|
epot = epot + sw*vterm |
707 |
|
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
708 |
|
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
709 |
|
|
710 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
711 |
+ |
ri2 = riji * riji |
712 |
+ |
ri3 = ri2 * riji |
713 |
+ |
|
714 |
+ |
pref = pre12 * q_i * mu_j |
715 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
716 |
+ |
vpair = vpair + vterm |
717 |
+ |
epot = epot + sw*vterm |
718 |
+ |
|
719 |
+ |
!! this has a + sign in the () because the rij vector is |
720 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
721 |
+ |
!! as the point dipole, which is atom j in this case. |
722 |
+ |
|
723 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
724 |
+ |
preRF2*uz_j(1) ) |
725 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
726 |
+ |
preRF2*uz_j(2) ) |
727 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
728 |
+ |
preRF2*uz_j(3) ) |
729 |
+ |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
730 |
+ |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
731 |
+ |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
732 |
+ |
|
733 |
|
else |
734 |
|
if (j_is_SplitDipole) then |
735 |
|
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
881 |
|
vpair = vpair + vterm |
882 |
|
epot = epot + sw*vterm |
883 |
|
|
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 |
– |
|
884 |
|
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
885 |
|
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
886 |
|
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
888 |
|
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
889 |
|
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
890 |
|
|
891 |
< |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
892 |
< |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
893 |
< |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
891 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
892 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
893 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
894 |
|
|
895 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
896 |
+ |
ri2 = riji * riji |
897 |
+ |
ri3 = ri2 * riji |
898 |
+ |
|
899 |
+ |
pref = pre12 * q_j * mu_i |
900 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
901 |
+ |
vpair = vpair + vterm |
902 |
+ |
epot = epot + sw*vterm |
903 |
+ |
|
904 |
+ |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
905 |
+ |
preRF2*uz_i(1) ) |
906 |
+ |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
907 |
+ |
preRF2*uz_i(2) ) |
908 |
+ |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
909 |
+ |
preRF2*uz_i(3) ) |
910 |
+ |
|
911 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
912 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
913 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
914 |
+ |
|
915 |
|
else |
916 |
|
if (i_is_SplitDipole) then |
917 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
944 |
|
if (j_is_Dipole) then |
945 |
|
|
946 |
|
if (summationMethod .eq. UNDAMPED_WOLF) then |
947 |
+ |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
948 |
+ |
!!$ |
949 |
+ |
!!$ ri2 = riji * riji |
950 |
+ |
!!$ ri3 = ri2 * riji |
951 |
+ |
!!$ ri4 = ri2 * ri2 |
952 |
+ |
!!$ |
953 |
+ |
!!$ pref = pre22 * mu_i * mu_j |
954 |
+ |
!!$ vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
955 |
+ |
!!$ vpair = vpair + vterm |
956 |
+ |
!!$ epot = epot + sw*vterm |
957 |
+ |
!!$ |
958 |
+ |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
959 |
+ |
!!$ |
960 |
+ |
!!$ dudx = dudx + sw*pref*3.0d0*( & |
961 |
+ |
!!$ ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
962 |
+ |
!!$ - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) ) |
963 |
+ |
!!$ dudy = dudy + sw*pref*3.0d0*( & |
964 |
+ |
!!$ ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
965 |
+ |
!!$ - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) ) |
966 |
+ |
!!$ dudz = dudz + sw*pref*3.0d0*( & |
967 |
+ |
!!$ ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
968 |
+ |
!!$ - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) ) |
969 |
+ |
!!$ |
970 |
+ |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
971 |
+ |
!!$ - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat)) |
972 |
+ |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
973 |
+ |
!!$ - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat)) |
974 |
+ |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
975 |
+ |
!!$ - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat)) |
976 |
+ |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
977 |
+ |
!!$ - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat)) |
978 |
+ |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
979 |
+ |
!!$ - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat)) |
980 |
+ |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
981 |
+ |
!!$ - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat)) |
982 |
+ |
|
983 |
+ |
elseif (summationMethod .eq. DAMPED_WOLF) then |
984 |
+ |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
985 |
+ |
|
986 |
|
ri2 = riji * riji |
987 |
|
ri3 = ri2 * riji |
988 |
|
ri4 = ri2 * ri2 |
989 |
+ |
sc2 = scale * scale |
990 |
+ |
|
991 |
+ |
pref = pre22 * mu_i * mu_j |
992 |
+ |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j) |
993 |
+ |
vpair = vpair + vterm |
994 |
+ |
epot = epot + sw*vterm |
995 |
+ |
|
996 |
+ |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
997 |
+ |
|
998 |
+ |
dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
999 |
+ |
dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1000 |
+ |
dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1001 |
+ |
|
1002 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat) |
1003 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat) |
1004 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat) |
1005 |
+ |
|
1006 |
+ |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat) |
1007 |
+ |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat) |
1008 |
+ |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat) |
1009 |
+ |
|
1010 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
1011 |
+ |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1012 |
|
|
1013 |
+ |
ri2 = riji * riji |
1014 |
+ |
ri3 = ri2 * riji |
1015 |
+ |
ri4 = ri2 * ri2 |
1016 |
+ |
|
1017 |
|
pref = pre22 * mu_i * mu_j |
1018 |
< |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
1018 |
> |
|
1019 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
1020 |
> |
preRF2*ct_ij ) |
1021 |
|
vpair = vpair + vterm |
1022 |
|
epot = epot + sw*vterm |
1023 |
|
|
1024 |
|
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1025 |
|
|
1026 |
|
dudx = dudx + sw*pref*3.0d0*ri4 & |
1027 |
< |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
898 |
< |
- sw*pref*3.0d0*rcuti4 & |
899 |
< |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1027 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1028 |
|
dudy = dudy + sw*pref*3.0d0*ri4 & |
1029 |
< |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
902 |
< |
- sw*pref*3.0d0*rcuti4 & |
903 |
< |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1029 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1030 |
|
dudz = dudz + sw*pref*3.0d0*ri4 & |
1031 |
< |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
906 |
< |
- sw*pref*3.0d0*rcuti4 & |
907 |
< |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1031 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1032 |
|
|
1033 |
|
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1034 |
< |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
1034 |
> |
- preRF2*uz_j(1)) |
1035 |
|
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1036 |
< |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
1036 |
> |
- preRF2*uz_j(2)) |
1037 |
|
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1038 |
< |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
1038 |
> |
- preRF2*uz_j(3)) |
1039 |
|
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1040 |
< |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
1040 |
> |
- preRF2*uz_i(1)) |
1041 |
|
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1042 |
< |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
1042 |
> |
- preRF2*uz_i(2)) |
1043 |
|
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1044 |
< |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
1044 |
> |
- preRF2*uz_i(3)) |
1045 |
|
|
1046 |
|
else |
1047 |
|
if (i_is_SplitDipole) then |
1204 |
|
|
1205 |
|
if (do_pot) then |
1206 |
|
#ifdef IS_MPI |
1207 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1208 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1207 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1208 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1209 |
|
#else |
1210 |
|
pot = pot + epot |
1211 |
|
#endif |
1309 |
|
|
1310 |
|
return |
1311 |
|
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 |
1312 |
|
|
1313 |
|
subroutine destroyElectrostaticTypes() |
1314 |
|
|
1315 |
|
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1316 |
+ |
|
1317 |
+ |
end subroutine destroyElectrostaticTypes |
1318 |
+ |
|
1319 |
+ |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
1320 |
+ |
logical, intent(in) :: do_pot |
1321 |
+ |
integer, intent(in) :: atom1 |
1322 |
+ |
integer :: atid1 |
1323 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1324 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1325 |
+ |
real(kind=dp) :: mu1, c1 |
1326 |
+ |
real(kind=dp) :: preVal, epot, mypot |
1327 |
+ |
real(kind=dp) :: eix, eiy, eiz |
1328 |
+ |
|
1329 |
+ |
! this is a local only array, so we use the local atom type id's: |
1330 |
+ |
atid1 = atid(atom1) |
1331 |
+ |
|
1332 |
+ |
if (.not.summationMethodChecked) then |
1333 |
+ |
call checkSummationMethod() |
1334 |
+ |
endif |
1335 |
+ |
|
1336 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
1337 |
+ |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1338 |
+ |
mu1 = getDipoleMoment(atid1) |
1339 |
+ |
|
1340 |
+ |
preVal = pre22 * preRF2 * mu1*mu1 |
1341 |
+ |
mypot = mypot - 0.5d0*preVal |
1342 |
+ |
|
1343 |
+ |
! The self-correction term adds into the reaction field vector |
1344 |
+ |
|
1345 |
+ |
eix = preVal * eFrame(3,atom1) |
1346 |
+ |
eiy = preVal * eFrame(6,atom1) |
1347 |
+ |
eiz = preVal * eFrame(9,atom1) |
1348 |
+ |
|
1349 |
+ |
! once again, this is self-self, so only the local arrays are needed |
1350 |
+ |
! even for MPI jobs: |
1351 |
+ |
|
1352 |
+ |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1353 |
+ |
eFrame(9,atom1)*eiy |
1354 |
+ |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1355 |
+ |
eFrame(3,atom1)*eiz |
1356 |
+ |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1357 |
+ |
eFrame(6,atom1)*eix |
1358 |
+ |
|
1359 |
+ |
endif |
1360 |
+ |
|
1361 |
+ |
elseif (summationMethod .eq. UNDAMPED_WOLF) then |
1362 |
+ |
if (ElectrostaticMap(atid1)%is_Charge) then |
1363 |
+ |
c1 = getCharge(atid1) |
1364 |
+ |
|
1365 |
+ |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1366 |
+ |
endif |
1367 |
+ |
|
1368 |
+ |
elseif (summationMethod .eq. DAMPED_WOLF) then |
1369 |
+ |
if (ElectrostaticMap(atid1)%is_Charge) then |
1370 |
+ |
c1 = getCharge(atid1) |
1371 |
+ |
|
1372 |
+ |
mypot = mypot - (constERFC * rcuti * 0.5_dp + & |
1373 |
+ |
dampingAlpha*invRootPi) * c1 * c1 |
1374 |
+ |
endif |
1375 |
+ |
endif |
1376 |
+ |
|
1377 |
+ |
return |
1378 |
+ |
end subroutine self_self |
1379 |
+ |
|
1380 |
+ |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
1381 |
+ |
f, t, do_pot) |
1382 |
+ |
logical, intent(in) :: do_pot |
1383 |
+ |
integer, intent(in) :: atom1 |
1384 |
+ |
integer, intent(in) :: atom2 |
1385 |
+ |
logical :: i_is_Charge, j_is_Charge |
1386 |
+ |
logical :: i_is_Dipole, j_is_Dipole |
1387 |
+ |
integer :: atid1 |
1388 |
+ |
integer :: atid2 |
1389 |
+ |
real(kind=dp), intent(in) :: rij |
1390 |
+ |
real(kind=dp), intent(in) :: sw |
1391 |
+ |
real(kind=dp), intent(in), dimension(3) :: d |
1392 |
+ |
real(kind=dp), intent(inout) :: vpair |
1393 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1394 |
+ |
real(kind=dp), dimension(3,nLocal) :: f |
1395 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1396 |
+ |
real (kind = dp), dimension(3) :: duduz_i |
1397 |
+ |
real (kind = dp), dimension(3) :: duduz_j |
1398 |
+ |
real (kind = dp), dimension(3) :: uz_i |
1399 |
+ |
real (kind = dp), dimension(3) :: uz_j |
1400 |
+ |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
1401 |
+ |
real(kind=dp) :: xhat, yhat, zhat |
1402 |
+ |
real(kind=dp) :: ct_i, ct_j |
1403 |
+ |
real(kind=dp) :: ri2, ri3, riji, vterm |
1404 |
+ |
real(kind=dp) :: pref, preVal, rfVal, myPot |
1405 |
+ |
real(kind=dp) :: dudx, dudy, dudz, dudr |
1406 |
|
|
1407 |
< |
end subroutine destroyElectrostaticTypes |
1407 |
> |
if (.not.summationMethodChecked) then |
1408 |
> |
call checkSummationMethod() |
1409 |
> |
endif |
1410 |
|
|
1411 |
+ |
dudx = 0.0d0 |
1412 |
+ |
dudy = 0.0d0 |
1413 |
+ |
dudz = 0.0d0 |
1414 |
+ |
|
1415 |
+ |
riji = 1.0d0/rij |
1416 |
+ |
|
1417 |
+ |
xhat = d(1) * riji |
1418 |
+ |
yhat = d(2) * riji |
1419 |
+ |
zhat = d(3) * riji |
1420 |
+ |
|
1421 |
+ |
! this is a local only array, so we use the local atom type id's: |
1422 |
+ |
atid1 = atid(atom1) |
1423 |
+ |
atid2 = atid(atom2) |
1424 |
+ |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
1425 |
+ |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
1426 |
+ |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
1427 |
+ |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
1428 |
+ |
|
1429 |
+ |
if (i_is_Charge.and.j_is_Charge) then |
1430 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1431 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1432 |
+ |
|
1433 |
+ |
preVal = pre11 * q_i * q_j |
1434 |
+ |
rfVal = preRF*rij*rij |
1435 |
+ |
vterm = preVal * rfVal |
1436 |
+ |
|
1437 |
+ |
myPot = myPot + sw*vterm |
1438 |
+ |
|
1439 |
+ |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1440 |
+ |
|
1441 |
+ |
dudx = dudx + dudr * xhat |
1442 |
+ |
dudy = dudy + dudr * yhat |
1443 |
+ |
dudz = dudz + dudr * zhat |
1444 |
+ |
|
1445 |
+ |
elseif (i_is_Charge.and.j_is_Dipole) then |
1446 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1447 |
+ |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
1448 |
+ |
uz_j(1) = eFrame(3,atom2) |
1449 |
+ |
uz_j(2) = eFrame(6,atom2) |
1450 |
+ |
uz_j(3) = eFrame(9,atom2) |
1451 |
+ |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
1452 |
+ |
|
1453 |
+ |
ri2 = riji * riji |
1454 |
+ |
ri3 = ri2 * riji |
1455 |
+ |
|
1456 |
+ |
pref = pre12 * q_i * mu_j |
1457 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1458 |
+ |
myPot = myPot + sw*vterm |
1459 |
+ |
|
1460 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1461 |
+ |
- preRF2*uz_j(1) ) |
1462 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1463 |
+ |
- preRF2*uz_j(2) ) |
1464 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1465 |
+ |
- preRF2*uz_j(3) ) |
1466 |
+ |
|
1467 |
+ |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1468 |
+ |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
1469 |
+ |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
1470 |
+ |
|
1471 |
+ |
elseif (i_is_Dipole.and.j_is_Charge) then |
1472 |
+ |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
1473 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1474 |
+ |
uz_i(1) = eFrame(3,atom1) |
1475 |
+ |
uz_i(2) = eFrame(6,atom1) |
1476 |
+ |
uz_i(3) = eFrame(9,atom1) |
1477 |
+ |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
1478 |
+ |
|
1479 |
+ |
ri2 = riji * riji |
1480 |
+ |
ri3 = ri2 * riji |
1481 |
+ |
|
1482 |
+ |
pref = pre12 * q_j * mu_i |
1483 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1484 |
+ |
myPot = myPot + sw*vterm |
1485 |
+ |
|
1486 |
+ |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1487 |
+ |
- preRF2*uz_i(1) ) |
1488 |
+ |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1489 |
+ |
- preRF2*uz_i(2) ) |
1490 |
+ |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1491 |
+ |
- preRF2*uz_i(3) ) |
1492 |
+ |
|
1493 |
+ |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
1494 |
+ |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
1495 |
+ |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
1496 |
+ |
|
1497 |
+ |
endif |
1498 |
+ |
|
1499 |
+ |
|
1500 |
+ |
! accumulate the forces and torques resulting from the self term |
1501 |
+ |
f(1,atom1) = f(1,atom1) + dudx |
1502 |
+ |
f(2,atom1) = f(2,atom1) + dudy |
1503 |
+ |
f(3,atom1) = f(3,atom1) + dudz |
1504 |
+ |
|
1505 |
+ |
f(1,atom2) = f(1,atom2) - dudx |
1506 |
+ |
f(2,atom2) = f(2,atom2) - dudy |
1507 |
+ |
f(3,atom2) = f(3,atom2) - dudz |
1508 |
+ |
|
1509 |
+ |
if (i_is_Dipole) then |
1510 |
+ |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1511 |
+ |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1512 |
+ |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1513 |
+ |
elseif (j_is_Dipole) then |
1514 |
+ |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1515 |
+ |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1516 |
+ |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1517 |
+ |
endif |
1518 |
+ |
|
1519 |
+ |
return |
1520 |
+ |
end subroutine rf_self_excludes |
1521 |
+ |
|
1522 |
|
end module electrostatic_module |