47 |
|
use vector_class |
48 |
|
use simulation |
49 |
|
use status |
50 |
+ |
use interpolation |
51 |
|
#ifdef IS_MPI |
52 |
|
use mpiSimulation |
53 |
|
#endif |
104 |
|
real(kind=dp), save :: f0 = 1.0_DP |
105 |
|
real(kind=dp), save :: f1 = 1.0_DP |
106 |
|
real(kind=dp), save :: f2 = 0.0_DP |
107 |
+ |
real(kind=dp), save :: f3 = 0.0_DP |
108 |
+ |
real(kind=dp), save :: f4 = 0.0_DP |
109 |
|
real(kind=dp), save :: f0c = 1.0_DP |
110 |
|
real(kind=dp), save :: f1c = 1.0_DP |
111 |
|
real(kind=dp), save :: f2c = 0.0_DP |
112 |
+ |
real(kind=dp), save :: f3c = 0.0_DP |
113 |
+ |
real(kind=dp), save :: f4c = 0.0_DP |
114 |
|
|
115 |
|
#if defined(__IFC) || defined(__PGI) |
116 |
|
! error function for ifc version > 7. |
117 |
|
double precision, external :: derfc |
118 |
|
#endif |
119 |
|
|
120 |
< |
public :: setElectrostaticSumMethod |
120 |
> |
public :: setElectrostaticSummationMethod |
121 |
|
public :: setScreeningMethod |
122 |
|
public :: setElectrostaticCutoffRadius |
123 |
|
public :: setDampingAlpha |
124 |
|
public :: setReactionFieldDielectric |
125 |
+ |
public :: buildElectroSplines |
126 |
|
public :: newElectrostaticType |
127 |
|
public :: setCharge |
128 |
|
public :: setDipoleMoment |
135 |
|
public :: self_self |
136 |
|
public :: rf_self_excludes |
137 |
|
|
138 |
+ |
|
139 |
|
type :: Electrostatic |
140 |
|
integer :: c_ident |
141 |
|
logical :: is_Charge = .false. |
153 |
|
|
154 |
|
contains |
155 |
|
|
156 |
< |
subroutine setElectrostaticSumMethod(the_ESM) |
156 |
> |
subroutine setElectrostaticSummationMethod(the_ESM) |
157 |
|
integer, intent(in) :: the_ESM |
158 |
|
|
159 |
|
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
160 |
< |
call handleError("setElectrostaticSumMethod", "Unsupported Summation Method") |
160 |
> |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
161 |
|
endif |
162 |
|
|
163 |
|
summationMethod = the_ESM |
164 |
|
|
165 |
< |
end subroutine setElectrostaticSumMethod |
165 |
> |
end subroutine setElectrostaticSummationMethod |
166 |
|
|
167 |
|
subroutine setScreeningMethod(the_SM) |
168 |
|
integer, intent(in) :: the_SM |
173 |
|
real(kind=dp), intent(in) :: thisRcut |
174 |
|
real(kind=dp), intent(in) :: thisRsw |
175 |
|
defaultCutoff = thisRcut |
176 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
177 |
|
rrf = defaultCutoff |
178 |
|
rt = thisRsw |
179 |
|
haveDefaultCutoff = .true. |
192 |
|
haveDielectric = .true. |
193 |
|
end subroutine setReactionFieldDielectric |
194 |
|
|
195 |
+ |
subroutine buildElectroSplines() |
196 |
+ |
end subroutine buildElectroSplines |
197 |
+ |
|
198 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
199 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
200 |
|
|
425 |
|
call handleError("checkSummationMethod", "no Default Cutoff set!") |
426 |
|
endif |
427 |
|
|
428 |
< |
constEXP = exp(-alpha2*defaultCutoff*defaultCutoff) |
428 |
> |
constEXP = exp(-alpha2*defaultCutoff2) |
429 |
|
invRootPi = 0.56418958354775628695d0 |
430 |
|
alphaPi = 2.0d0*dampingAlpha*invRootPi |
431 |
|
f0c = derfc(dampingAlpha*defaultCutoff) |
432 |
|
f1c = alphaPi*defaultCutoff*constEXP + f0c |
433 |
< |
f2c = alphaPi*2.0d0*alpha2*constEXP*rcuti2 |
434 |
< |
|
433 |
> |
f2c = alphaPi*2.0d0*alpha2*constEXP |
434 |
> |
f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff |
435 |
|
endif |
436 |
|
|
437 |
|
if (summationMethod .eq. REACTION_FIELD) then |
493 |
|
real (kind=dp) :: varEXP |
494 |
|
real (kind=dp) :: pot_term |
495 |
|
real (kind=dp) :: preVal, rfVal |
496 |
+ |
real (kind=dp) :: f13, f134 |
497 |
|
|
498 |
|
if (.not.allocated(ElectrostaticMap)) then |
499 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
512 |
|
me2 = atid(atom2) |
513 |
|
#endif |
514 |
|
|
503 |
– |
!!$ if (rij .ge. defaultCutoff) then |
504 |
– |
!!$ write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw |
505 |
– |
!!$ endif |
506 |
– |
|
515 |
|
!! some variables we'll need independent of electrostatic type: |
516 |
|
|
517 |
|
riji = 1.0d0 / rij |
696 |
|
endif |
697 |
|
|
698 |
|
if (j_is_Dipole) then |
699 |
+ |
if (screeningMethod .eq. DAMPED) then |
700 |
+ |
f0 = derfc(dampingAlpha*rij) |
701 |
+ |
varEXP = exp(-alpha2*rij*rij) |
702 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
703 |
+ |
f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
704 |
+ |
endif |
705 |
|
|
706 |
|
pref = pre12 * q_i * mu_j |
707 |
|
|
741 |
|
ri3 = ri2 * ri |
742 |
|
sc2 = scale * scale |
743 |
|
|
744 |
< |
vterm = - pref * ct_j * ri2 * scale |
744 |
> |
pot_term = ri2 * scale * f1 |
745 |
> |
vterm = - pref * ct_j * pot_term |
746 |
|
vpair = vpair + vterm |
747 |
|
epot = epot + sw*vterm |
748 |
|
|
750 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
751 |
|
!! as the point dipole, which is atom j in this case. |
752 |
|
|
753 |
< |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
754 |
< |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
755 |
< |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
756 |
< |
|
757 |
< |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
758 |
< |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
759 |
< |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
753 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - & |
754 |
> |
ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
755 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - & |
756 |
> |
ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
757 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - & |
758 |
> |
ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
759 |
> |
|
760 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat |
761 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat |
762 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat |
763 |
|
|
764 |
|
endif |
765 |
|
endif |
766 |
|
|
767 |
|
if (j_is_Quadrupole) then |
768 |
+ |
if (screeningMethod .eq. DAMPED) then |
769 |
+ |
f0 = derfc(dampingAlpha*rij) |
770 |
+ |
varEXP = exp(-alpha2*rij*rij) |
771 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
772 |
+ |
f2 = alphaPi*2.0d0*alpha2*varEXP |
773 |
+ |
f3 = f2*rij*rij*rij |
774 |
+ |
f4 = 2.0d0*alpha2*f2*rij |
775 |
+ |
endif |
776 |
+ |
|
777 |
|
ri2 = riji * riji |
778 |
|
ri3 = ri2 * riji |
779 |
|
ri4 = ri2 * ri2 |
782 |
|
cz2 = cz_j * cz_j |
783 |
|
|
784 |
|
pref = pre14 * q_i / 3.0_dp |
785 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
785 |
> |
pot_term = ri3*(qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
786 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
787 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
788 |
+ |
vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2) |
789 |
|
vpair = vpair + vterm |
790 |
|
epot = epot + sw*vterm |
791 |
|
|
792 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
793 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
794 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
795 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
796 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
797 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
798 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
799 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
800 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
801 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
802 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
803 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
804 |
< |
|
805 |
< |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
806 |
< |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
807 |
< |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
792 |
> |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
793 |
> |
sw*pref*ri4 * ( & |
794 |
> |
qxx_j*(2.0_dp*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
795 |
> |
qyy_j*(2.0_dp*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
796 |
> |
qzz_j*(2.0_dp*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) & |
797 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
798 |
> |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
799 |
> |
sw*pref*ri4 * ( & |
800 |
> |
qxx_j*(2.0_dp*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
801 |
> |
qyy_j*(2.0_dp*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
802 |
> |
qzz_j*(2.0_dp*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) & |
803 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
804 |
> |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
805 |
> |
sw*pref*ri4 * ( & |
806 |
> |
qxx_j*(2.0_dp*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
807 |
> |
qyy_j*(2.0_dp*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
808 |
> |
qzz_j*(2.0_dp*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) & |
809 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
810 |
|
|
811 |
< |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
812 |
< |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
813 |
< |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
811 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*xhat) & |
812 |
> |
* (3.0d0*f1 + f3) ) |
813 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*yhat) & |
814 |
> |
* (3.0d0*f1 + f3) ) |
815 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*zhat) & |
816 |
> |
* (3.0d0*f1 + f3) ) |
817 |
|
|
818 |
< |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
819 |
< |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
820 |
< |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
818 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*xhat) & |
819 |
> |
* (3.0d0*f1 + f3) ) |
820 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*yhat) & |
821 |
> |
* (3.0d0*f1 + f3) ) |
822 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*zhat) & |
823 |
> |
* (3.0d0*f1 + f3) ) |
824 |
|
|
825 |
+ |
duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*xhat) & |
826 |
+ |
* (3.0d0*f1 + f3) ) |
827 |
+ |
duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*yhat) & |
828 |
+ |
* (3.0d0*f1 + f3) ) |
829 |
+ |
duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*zhat) & |
830 |
+ |
* (3.0d0*f1 + f3) ) |
831 |
+ |
|
832 |
|
endif |
833 |
|
endif |
834 |
|
|
835 |
|
if (i_is_Dipole) then |
836 |
|
|
837 |
|
if (j_is_Charge) then |
838 |
+ |
if (screeningMethod .eq. DAMPED) then |
839 |
+ |
f0 = derfc(dampingAlpha*rij) |
840 |
+ |
varEXP = exp(-alpha2*rij*rij) |
841 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
842 |
+ |
f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
843 |
+ |
endif |
844 |
|
|
845 |
|
pref = pre12 * q_j * mu_i |
846 |
|
|
848 |
|
ri2 = riji * riji |
849 |
|
ri3 = ri2 * riji |
850 |
|
|
851 |
< |
pot_term = ri2 - rcuti2 |
851 |
> |
pot_term = ri2*f1 - rcuti2*f1c |
852 |
|
vterm = pref * ct_i * pot_term |
853 |
|
vpair = vpair + vterm |
854 |
|
epot = epot + sw*vterm |
855 |
|
|
856 |
< |
dudx = dudx + sw*pref * ( ri3*(uz_i(1)-3.0d0*ct_i*xhat) ) |
857 |
< |
dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) ) |
858 |
< |
dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) ) |
856 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) ) |
857 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) ) |
858 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) ) |
859 |
|
|
860 |
|
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
861 |
|
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
865 |
|
ri2 = riji * riji |
866 |
|
ri3 = ri2 * riji |
867 |
|
|
868 |
< |
pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff ) |
868 |
> |
!! might need a -(f1c-f0c) or dct_i/dr in the derivative term... |
869 |
> |
pot_term = ri2*f1 - rcuti2*f1c + & |
870 |
> |
(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff ) |
871 |
|
vterm = pref * ct_i * pot_term |
872 |
|
vpair = vpair + vterm |
873 |
|
epot = epot + sw*vterm |
874 |
|
|
875 |
< |
dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) ) |
876 |
< |
dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) ) |
877 |
< |
dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) ) |
875 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) & |
876 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
877 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) & |
878 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
879 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) & |
880 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
881 |
|
|
882 |
|
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
883 |
|
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
884 |
|
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
885 |
< |
|
885 |
> |
|
886 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
887 |
|
ri2 = riji * riji |
888 |
|
ri3 = ri2 * riji |
916 |
|
ri3 = ri2 * ri |
917 |
|
sc2 = scale * scale |
918 |
|
|
919 |
< |
vterm = pref * ct_i * ri2 * scale |
919 |
> |
pot_term = ri2 * f1 * scale |
920 |
> |
vterm = pref * ct_i * pot_term |
921 |
|
vpair = vpair + vterm |
922 |
|
epot = epot + sw*vterm |
923 |
|
|
924 |
< |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
925 |
< |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
926 |
< |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
924 |
> |
dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - & |
925 |
> |
ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
926 |
> |
dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - & |
927 |
> |
ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
928 |
> |
dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - & |
929 |
> |
ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
930 |
|
|
931 |
< |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
932 |
< |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
933 |
< |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
931 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat |
932 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat |
933 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat |
934 |
|
endif |
935 |
|
endif |
936 |
|
|
937 |
|
if (j_is_Dipole) then |
938 |
+ |
if (screeningMethod .eq. DAMPED) then |
939 |
+ |
f0 = derfc(dampingAlpha*rij) |
940 |
+ |
varEXP = exp(-alpha2*rij*rij) |
941 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
942 |
+ |
f2 = alphaPi*2.0d0*alpha2*varEXP |
943 |
+ |
f3 = f2*rij*rij*rij |
944 |
+ |
f4 = 2.0d0*alpha2*f3*rij*rij |
945 |
+ |
endif |
946 |
+ |
|
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 |
1002 |
|
|
1003 |
|
sc2 = scale * scale |
1004 |
|
|
1005 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1005 |
> |
pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1006 |
> |
vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 ) |
1007 |
|
vpair = vpair + vterm |
1008 |
|
epot = epot + sw*vterm |
1009 |
|
|
1010 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1010 |
> |
f13 = f1+f3 |
1011 |
> |
f134 = f13 + f4 |
1012 |
|
|
1013 |
< |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
1014 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1015 |
< |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
1016 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1017 |
< |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
1018 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1013 |
> |
!!$ dudx = dudx + sw*pref * ( ri4*scale*( & |
1014 |
> |
!!$ 3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 & |
1015 |
> |
!!$ - pot_term*f3) & |
1016 |
> |
!!$ + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 & |
1017 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1018 |
> |
!!$ dudy = dudy + sw*pref * ( ri4*scale*( & |
1019 |
> |
!!$ 3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 & |
1020 |
> |
!!$ - pot_term*f3) & |
1021 |
> |
!!$ + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 & |
1022 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1023 |
> |
!!$ dudz = dudz + sw*pref * ( ri4*scale*( & |
1024 |
> |
!!$ 3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 & |
1025 |
> |
!!$ - pot_term*f3) & |
1026 |
> |
!!$ + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 & |
1027 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1028 |
> |
|
1029 |
> |
dudx = dudx + sw*pref * ( ri4*scale*( & |
1030 |
> |
15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - & |
1031 |
> |
3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) ) |
1032 |
> |
dudy = dudy + sw*pref * ( ri4*scale*( & |
1033 |
> |
15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - & |
1034 |
> |
3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) ) |
1035 |
> |
dudz = dudz + sw*pref * ( ri4*scale*( & |
1036 |
> |
15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - & |
1037 |
> |
3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) ) |
1038 |
|
|
1039 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
1040 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1041 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
1042 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1043 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
1044 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1039 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * & |
1040 |
> |
( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 ) |
1041 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * & |
1042 |
> |
( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 ) |
1043 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * & |
1044 |
> |
( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 ) |
1045 |
|
|
1046 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
1047 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1048 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
1049 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1050 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
1051 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1046 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * & |
1047 |
> |
( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 ) |
1048 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * & |
1049 |
> |
( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 ) |
1050 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * & |
1051 |
> |
( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 ) |
1052 |
|
endif |
1053 |
|
endif |
1054 |
|
endif |
1055 |
|
|
1056 |
|
if (i_is_Quadrupole) then |
1057 |
|
if (j_is_Charge) then |
1058 |
+ |
if (screeningMethod .eq. DAMPED) then |
1059 |
+ |
f0 = derfc(dampingAlpha*rij) |
1060 |
+ |
varEXP = exp(-alpha2*rij*rij) |
1061 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
1062 |
+ |
f2 = alphaPi*2.0d0*alpha2*varEXP |
1063 |
+ |
f3 = f2*rij*rij*rij |
1064 |
+ |
f4 = 2.0d0*alpha2*f2*rij |
1065 |
+ |
endif |
1066 |
+ |
|
1067 |
|
ri2 = riji * riji |
1068 |
|
ri3 = ri2 * riji |
1069 |
|
ri4 = ri2 * ri2 |
1072 |
|
cz2 = cz_i * cz_i |
1073 |
|
|
1074 |
|
pref = pre14 * q_j / 3.0_dp |
1075 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1076 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1077 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1075 |
> |
pot_term = ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1076 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1077 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1078 |
> |
vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2) |
1079 |
|
vpair = vpair + vterm |
1080 |
|
epot = epot + sw*vterm |
1081 |
|
|
1082 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1083 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1084 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1085 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1086 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1087 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1088 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1089 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1090 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1091 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1092 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1093 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1094 |
< |
|
1095 |
< |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1096 |
< |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1097 |
< |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1098 |
< |
|
1099 |
< |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1002 |
< |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1003 |
< |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1082 |
> |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
1083 |
> |
sw*pref*ri4 * ( & |
1084 |
> |
qxx_i*(2.0_dp*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
1085 |
> |
qyy_i*(2.0_dp*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
1086 |
> |
qzz_i*(2.0_dp*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) & |
1087 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1088 |
> |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
1089 |
> |
sw*pref*ri4 * ( & |
1090 |
> |
qxx_i*(2.0_dp*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
1091 |
> |
qyy_i*(2.0_dp*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
1092 |
> |
qzz_i*(2.0_dp*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) & |
1093 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1094 |
> |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
1095 |
> |
sw*pref*ri4 * ( & |
1096 |
> |
qxx_i*(2.0_dp*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
1097 |
> |
qyy_i*(2.0_dp*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
1098 |
> |
qzz_i*(2.0_dp*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) & |
1099 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1100 |
|
|
1101 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1102 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1103 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1101 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*xhat) & |
1102 |
> |
* (3.0d0*f1 + f3) ) |
1103 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*yhat) & |
1104 |
> |
* (3.0d0*f1 + f3) ) |
1105 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*zhat) & |
1106 |
> |
* (3.0d0*f1 + f3) ) |
1107 |
> |
|
1108 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*xhat) & |
1109 |
> |
* (3.0d0*f1 + f3) ) |
1110 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*yhat) & |
1111 |
> |
* (3.0d0*f1 + f3) ) |
1112 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*zhat) & |
1113 |
> |
* (3.0d0*f1 + f3) ) |
1114 |
> |
|
1115 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*xhat) & |
1116 |
> |
* (3.0d0*f1 + f3) ) |
1117 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*yhat) & |
1118 |
> |
* (3.0d0*f1 + f3) ) |
1119 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*zhat) & |
1120 |
> |
* (3.0d0*f1 + f3) ) |
1121 |
|
|
1122 |
|
endif |
1123 |
|
endif |