| 10 |
|
#endif |
| 11 |
|
implicit none |
| 12 |
|
|
| 13 |
< |
real(kind=dp), save :: rrf |
| 14 |
< |
real(kind=dp), save :: rt |
| 15 |
< |
real(kind=dp), save :: rrfsq |
| 16 |
< |
real(kind=dp), save :: pre |
| 13 |
> |
real(kind=dp), save :: rrf = 0.0 |
| 14 |
> |
real(kind=dp), save :: rt = 0.0 |
| 15 |
> |
real(kind=dp), save :: rrfsq = 0.0 |
| 16 |
> |
real(kind=dp), save :: pre = 0.0 |
| 17 |
|
logical, save :: dipole_initialized = .false. |
| 18 |
|
|
| 19 |
|
contains |
| 39 |
|
|
| 40 |
|
integer atom1, atom2, me1, me2 |
| 41 |
|
real(kind=dp) :: rij, mu1, mu2 |
| 42 |
< |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre |
| 42 |
> |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
| 43 |
|
real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
| 44 |
|
real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
| 45 |
|
real(kind=dp) :: taper, dtdr, vterm |
| 81 |
|
#endif |
| 82 |
|
|
| 83 |
|
if( atom1 .eq. 2 )then |
| 84 |
< |
write (*,*) 'ul =', ul1(1), ul1(2), ul1(3) |
| 84 |
> |
write (0,*) 'ul =', ul1(1), ul1(2), ul1(3) |
| 85 |
|
endif |
| 86 |
|
|
| 87 |
|
if( atom2 .eq. 2 )then |
| 88 |
< |
write (*,*) 'ul =', ul2(1), ul2(2), ul2(3) |
| 88 |
> |
write (0,*) 'ul =', ul2(1), ul2(2), ul2(3) |
| 89 |
|
endif |
| 90 |
|
|
| 91 |
|
|
| 101 |
|
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
| 102 |
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 103 |
|
endif |
| 104 |
< |
|
| 104 |
> |
|
| 105 |
|
r3 = r2*rij |
| 106 |
|
r5 = r3*r2 |
| 107 |
|
|
| 108 |
|
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 109 |
|
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 110 |
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 111 |
< |
|
| 111 |
> |
|
| 112 |
|
dip2 = pre * mu1 * mu2 |
| 113 |
– |
|
| 113 |
|
dfact1 = 3.0d0*dip2 / r2 |
| 114 |
|
dfact2 = 3.0d0*dip2 / r5 |
| 115 |
< |
|
| 115 |
> |
|
| 116 |
|
vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
| 117 |
< |
|
| 117 |
> |
|
| 118 |
|
if (do_pot) then |
| 119 |
|
#ifdef IS_MPI |
| 120 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
| 138 |
|
(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 139 |
|
dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & |
| 140 |
|
vterm*dtdr*d(3)/rij |
| 141 |
< |
|
| 141 |
> |
|
| 142 |
|
dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper |
| 143 |
|
dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper |
| 144 |
|
dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper |
| 145 |
< |
|
| 145 |
> |
|
| 146 |
|
dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper |
| 147 |
|
dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper |
| 148 |
|
dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper |
| 149 |
|
|
| 150 |
< |
|
| 150 |
> |
|
| 151 |
|
#ifdef IS_MPI |
| 152 |
|
f_Row(1,atom1) = f_Row(1,atom1) - dudx |
| 153 |
|
f_Row(2,atom1) = f_Row(2,atom1) - dudy |
