| 9 |
|
!! @author Matthew Meineke |
| 10 |
|
!! @author Christopher Fennel |
| 11 |
|
!! @author J. Daniel Gezelter |
| 12 |
< |
!! @version $Id: calc_sticky_pair.F90,v 1.5 2003-04-07 20:06:26 mmeineke Exp $, $Date: 2003-04-07 20:06:26 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
| 12 |
> |
!! @version $Id: calc_sticky_pair.F90,v 1.16 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
| 13 |
|
|
| 14 |
|
module sticky_pair |
| 15 |
|
|
| 27 |
|
logical, save :: sticky_initialized = .false. |
| 28 |
|
real( kind = dp ), save :: SSD_w0 = 0.0_dp |
| 29 |
|
real( kind = dp ), save :: SSD_v0 = 0.0_dp |
| 30 |
+ |
real( kind = dp ), save :: SSD_v0p = 0.0_dp |
| 31 |
|
real( kind = dp ), save :: SSD_rl = 0.0_dp |
| 32 |
|
real( kind = dp ), save :: SSD_ru = 0.0_dp |
| 33 |
+ |
real( kind = dp ), save :: SSD_rlp = 0.0_dp |
| 34 |
|
real( kind = dp ), save :: SSD_rup = 0.0_dp |
| 35 |
+ |
real( kind = dp ), save :: SSD_rbig = 0.0_dp |
| 36 |
|
|
| 37 |
|
public :: check_sticky_FF |
| 38 |
|
public :: set_sticky_params |
| 47 |
|
return |
| 48 |
|
end subroutine check_sticky_FF |
| 49 |
|
|
| 50 |
< |
subroutine set_sticky_params(sticky_w0, sticky_v0) |
| 51 |
< |
real( kind = dp ), intent(in) :: sticky_w0, sticky_v0 |
| 50 |
> |
subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, & |
| 51 |
> |
sticky_rl, sticky_ru, sticky_rlp, sticky_rup) |
| 52 |
> |
|
| 53 |
> |
real( kind = dp ), intent(in) :: sticky_w0, sticky_v0, sticky_v0p |
| 54 |
> |
real( kind = dp ), intent(in) :: sticky_rl, sticky_ru |
| 55 |
> |
real( kind = dp ), intent(in) :: sticky_rlp, sticky_rup |
| 56 |
|
|
| 57 |
|
! we could pass all 5 parameters if we felt like it... |
| 58 |
|
|
| 59 |
|
SSD_w0 = sticky_w0 |
| 60 |
|
SSD_v0 = sticky_v0 |
| 61 |
< |
SSD_rl = 2.75_DP |
| 62 |
< |
SSD_ru = 3.35_DP |
| 63 |
< |
SSD_rup = 4.0_DP |
| 61 |
> |
SSD_v0p = sticky_v0p |
| 62 |
> |
SSD_rl = sticky_rl |
| 63 |
> |
SSD_ru = sticky_ru |
| 64 |
> |
SSD_rlp = sticky_rlp |
| 65 |
> |
SSD_rup = sticky_rup |
| 66 |
> |
|
| 67 |
> |
if (SSD_ru .gt. SSD_rup) then |
| 68 |
> |
SSD_rbig = SSD_ru |
| 69 |
> |
else |
| 70 |
> |
SSD_rbig = SSD_rup |
| 71 |
> |
endif |
| 72 |
|
|
| 73 |
|
sticky_initialized = .true. |
| 74 |
|
return |
| 76 |
|
|
| 77 |
|
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, & |
| 78 |
|
do_pot, do_stress) |
| 79 |
< |
|
| 79 |
> |
|
| 80 |
|
!! This routine does only the sticky portion of the SSD potential |
| 81 |
|
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
| 82 |
|
!! The Lennard-Jones and dipolar interaction must be handled separately. |
| 83 |
< |
|
| 83 |
> |
|
| 84 |
|
!! We assume that the rotation matrices have already been calculated |
| 85 |
|
!! and placed in the A array. |
| 86 |
< |
|
| 86 |
> |
|
| 87 |
|
!! i and j are pointers to the two SSD atoms |
| 88 |
|
|
| 89 |
|
integer, intent(in) :: atom1, atom2 |
| 90 |
|
real (kind=dp), intent(inout) :: rij, r2 |
| 91 |
|
real (kind=dp), dimension(3), intent(in) :: d |
| 92 |
|
real (kind=dp) :: pot |
| 93 |
< |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 94 |
< |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 95 |
< |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 93 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
| 94 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
| 95 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
| 96 |
|
logical, intent(in) :: do_pot, do_stress |
| 97 |
|
|
| 98 |
|
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
| 109 |
|
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
| 110 |
|
real (kind=dp) :: fxradial, fyradial, fzradial |
| 111 |
|
real (kind=dp) :: rijtest, rjitest |
| 112 |
< |
|
| 112 |
> |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
| 113 |
> |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
| 114 |
> |
integer :: id1, id2 |
| 115 |
> |
|
| 116 |
|
if (.not.sticky_initialized) then |
| 117 |
|
write(*,*) 'Sticky forces not initialized!' |
| 118 |
|
return |
| 119 |
|
endif |
| 120 |
|
|
| 121 |
< |
r3 = r2*rij |
| 122 |
< |
r5 = r3*r2 |
| 123 |
< |
|
| 124 |
< |
drdx = d(1) / rij |
| 125 |
< |
drdy = d(2) / rij |
| 126 |
< |
drdz = d(3) / rij |
| 127 |
< |
|
| 121 |
> |
|
| 122 |
> |
if ( rij .LE. SSD_rbig ) then |
| 123 |
> |
|
| 124 |
> |
r3 = r2*rij |
| 125 |
> |
r5 = r3*r2 |
| 126 |
> |
|
| 127 |
> |
drdx = d(1) / rij |
| 128 |
> |
drdy = d(2) / rij |
| 129 |
> |
drdz = d(3) / rij |
| 130 |
> |
|
| 131 |
|
#ifdef IS_MPI |
| 132 |
< |
! rotate the inter-particle separation into the two different |
| 133 |
< |
! body-fixed coordinate systems: |
| 134 |
< |
|
| 135 |
< |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
| 136 |
< |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
| 137 |
< |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
| 138 |
< |
|
| 139 |
< |
! negative sign because this is the vector from j to i: |
| 140 |
< |
|
| 141 |
< |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
| 142 |
< |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
| 143 |
< |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
| 132 |
> |
! rotate the inter-particle separation into the two different |
| 133 |
> |
! body-fixed coordinate systems: |
| 134 |
> |
|
| 135 |
> |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
| 136 |
> |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
| 137 |
> |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
| 138 |
> |
|
| 139 |
> |
! negative sign because this is the vector from j to i: |
| 140 |
> |
|
| 141 |
> |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
| 142 |
> |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
| 143 |
> |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
| 144 |
|
#else |
| 145 |
< |
! rotate the inter-particle separation into the two different |
| 146 |
< |
! body-fixed coordinate systems: |
| 147 |
< |
|
| 148 |
< |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
| 149 |
< |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
| 150 |
< |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
| 151 |
< |
|
| 152 |
< |
! negative sign because this is the vector from j to i: |
| 153 |
< |
|
| 154 |
< |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
| 155 |
< |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
| 156 |
< |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
| 145 |
> |
! rotate the inter-particle separation into the two different |
| 146 |
> |
! body-fixed coordinate systems: |
| 147 |
> |
|
| 148 |
> |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
| 149 |
> |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
| 150 |
> |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
| 151 |
> |
|
| 152 |
> |
! negative sign because this is the vector from j to i: |
| 153 |
> |
|
| 154 |
> |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
| 155 |
> |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
| 156 |
> |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
| 157 |
|
#endif |
| 137 |
– |
|
| 138 |
– |
xi2 = xi*xi |
| 139 |
– |
yi2 = yi*yi |
| 140 |
– |
zi2 = zi*zi |
| 141 |
– |
|
| 142 |
– |
xj2 = xj*xj |
| 143 |
– |
yj2 = yj*yj |
| 144 |
– |
zj2 = zj*zj |
| 145 |
– |
|
| 146 |
– |
call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
| 147 |
– |
|
| 148 |
– |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
| 149 |
– |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
| 150 |
– |
w = wi+wj |
| 151 |
– |
|
| 152 |
– |
zif = zi/rij - 0.6d0 |
| 153 |
– |
zis = zi/rij + 0.8d0 |
| 154 |
– |
|
| 155 |
– |
zjf = zj/rij - 0.6d0 |
| 156 |
– |
zjs = zj/rij + 0.8d0 |
| 157 |
– |
|
| 158 |
– |
wip = zif*zif*zis*zis - SSD_w0 |
| 159 |
– |
wjp = zjf*zjf*zjs*zjs - SSD_w0 |
| 160 |
– |
wp = wip + wjp |
| 158 |
|
|
| 159 |
< |
if (do_pot) then |
| 159 |
> |
xi2 = xi*xi |
| 160 |
> |
yi2 = yi*yi |
| 161 |
> |
zi2 = zi*zi |
| 162 |
> |
|
| 163 |
> |
xj2 = xj*xj |
| 164 |
> |
yj2 = yj*yj |
| 165 |
> |
zj2 = zj*zj |
| 166 |
> |
|
| 167 |
> |
call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
| 168 |
> |
|
| 169 |
> |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
| 170 |
> |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
| 171 |
> |
w = wi+wj |
| 172 |
> |
|
| 173 |
> |
zif = zi/rij - 0.6d0 |
| 174 |
> |
zis = zi/rij + 0.8d0 |
| 175 |
> |
|
| 176 |
> |
zjf = zj/rij - 0.6d0 |
| 177 |
> |
zjs = zj/rij + 0.8d0 |
| 178 |
> |
|
| 179 |
> |
wip = zif*zif*zis*zis - SSD_w0 |
| 180 |
> |
wjp = zjf*zjf*zjs*zjs - SSD_w0 |
| 181 |
> |
wp = wip + wjp |
| 182 |
> |
|
| 183 |
> |
if (do_pot) then |
| 184 |
|
#ifdef IS_MPI |
| 185 |
< |
pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
| 186 |
< |
pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) |
| 185 |
> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
| 186 |
> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
| 187 |
|
#else |
| 188 |
< |
pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
| 188 |
> |
pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
| 189 |
|
#endif |
| 190 |
< |
endif |
| 170 |
< |
|
| 171 |
< |
dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
| 172 |
< |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
| 173 |
< |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
| 174 |
< |
|
| 175 |
< |
dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
| 176 |
< |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
| 177 |
< |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
| 178 |
< |
|
| 179 |
< |
uglyi = zif*zif*zis + zif*zis*zis |
| 180 |
< |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
| 181 |
< |
|
| 182 |
< |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
| 183 |
< |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
| 184 |
< |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
| 185 |
< |
|
| 186 |
< |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
| 187 |
< |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
| 188 |
< |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
| 189 |
< |
|
| 190 |
< |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
| 191 |
< |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
| 192 |
< |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
| 193 |
< |
|
| 194 |
< |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
| 195 |
< |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
| 196 |
< |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
| 197 |
< |
|
| 198 |
< |
dwipdux = 2.0d0*yi*uglyi/rij |
| 199 |
< |
dwipduy = -2.0d0*xi*uglyi/rij |
| 200 |
< |
dwipduz = 0.0d0 |
| 201 |
< |
|
| 202 |
< |
dwjpdux = 2.0d0*yj*uglyj/rij |
| 203 |
< |
dwjpduy = -2.0d0*xj*uglyj/rij |
| 204 |
< |
dwjpduz = 0.0d0 |
| 205 |
< |
|
| 206 |
< |
! do the torques first since they are easy: |
| 207 |
< |
! remember that these are still in the body fixed axes |
| 208 |
< |
|
| 209 |
< |
txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux) |
| 210 |
< |
tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy) |
| 211 |
< |
tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz) |
| 212 |
< |
|
| 213 |
< |
txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux) |
| 214 |
< |
tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy) |
| 215 |
< |
tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz) |
| 216 |
< |
|
| 217 |
< |
! go back to lab frame using transpose of rotation matrix: |
| 218 |
< |
|
| 219 |
< |
#ifdef IS_MPI |
| 220 |
< |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
| 221 |
< |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
| 222 |
< |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
| 223 |
< |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
| 224 |
< |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
| 225 |
< |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
| 226 |
< |
|
| 227 |
< |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
| 228 |
< |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
| 229 |
< |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
| 230 |
< |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
| 231 |
< |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
| 232 |
< |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
| 233 |
< |
#else |
| 234 |
< |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
| 235 |
< |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
| 236 |
< |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
| 237 |
< |
|
| 238 |
< |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
| 239 |
< |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
| 240 |
< |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
| 241 |
< |
#endif |
| 242 |
< |
! Now, on to the forces: |
| 243 |
< |
|
| 244 |
< |
! first rotate the i terms back into the lab frame: |
| 190 |
> |
endif |
| 191 |
|
|
| 192 |
< |
#ifdef IS_MPI |
| 193 |
< |
fxii = a_Row(1,atom1)*(s*dwidx+sp*dwipdx) + & |
| 194 |
< |
a_Row(4,atom1)*(s*dwidy+sp*dwipdy) + & |
| 249 |
< |
a_Row(7,atom1)*(s*dwidz+sp*dwipdz) |
| 250 |
< |
fyii = a_Row(2,atom1)*(s*dwidx+sp*dwipdx) + & |
| 251 |
< |
a_Row(5,atom1)*(s*dwidy+sp*dwipdy) + & |
| 252 |
< |
a_Row(8,atom1)*(s*dwidz+sp*dwipdz) |
| 253 |
< |
fzii = a_Row(3,atom1)*(s*dwidx+sp*dwipdx) + & |
| 254 |
< |
a_Row(6,atom1)*(s*dwidy+sp*dwipdy) + & |
| 255 |
< |
a_Row(9,atom1)*(s*dwidz+sp*dwipdz) |
| 192 |
> |
dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
| 193 |
> |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
| 194 |
> |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
| 195 |
|
|
| 196 |
< |
fxjj = a_Col(1,atom2)*(s*dwjdx+sp*dwjpdx) + & |
| 197 |
< |
a_Col(4,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 198 |
< |
a_Col(7,atom2)*(s*dwjdz+sp*dwjpdz) |
| 260 |
< |
fyjj = a_Col(2,atom2)*(s*dwjdx+sp*dwjpdx) + & |
| 261 |
< |
a_Col(5,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 262 |
< |
a_Col(8,atom2)*(s*dwjdz+sp*dwjpdz) |
| 263 |
< |
fzjj = a_Col(3,atom2)*(s*dwjdx+sp*dwjpdx)+ & |
| 264 |
< |
a_Col(6,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 265 |
< |
a_Col(9,atom2)*(s*dwjdz+sp*dwjpdz) |
| 266 |
< |
#else |
| 267 |
< |
fxii = a(1,atom1)*(s*dwidx+sp*dwipdx) + & |
| 268 |
< |
a(4,atom1)*(s*dwidy+sp*dwipdy) + & |
| 269 |
< |
a(7,atom1)*(s*dwidz+sp*dwipdz) |
| 270 |
< |
fyii = a(2,atom1)*(s*dwidx+sp*dwipdx) + & |
| 271 |
< |
a(5,atom1)*(s*dwidy+sp*dwipdy) + & |
| 272 |
< |
a(8,atom1)*(s*dwidz+sp*dwipdz) |
| 273 |
< |
fzii = a(3,atom1)*(s*dwidx+sp*dwipdx) + & |
| 274 |
< |
a(6,atom1)*(s*dwidy+sp*dwipdy) + & |
| 275 |
< |
a(9,atom1)*(s*dwidz+sp*dwipdz) |
| 196 |
> |
dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
| 197 |
> |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
| 198 |
> |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
| 199 |
|
|
| 200 |
< |
fxjj = a(1,atom2)*(s*dwjdx+sp*dwjpdx) + & |
| 201 |
< |
a(4,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 202 |
< |
a(7,atom2)*(s*dwjdz+sp*dwjpdz) |
| 203 |
< |
fyjj = a(2,atom2)*(s*dwjdx+sp*dwjpdx) + & |
| 204 |
< |
a(5,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 205 |
< |
a(8,atom2)*(s*dwjdz+sp*dwjpdz) |
| 206 |
< |
fzjj = a(3,atom2)*(s*dwjdx+sp*dwjpdx)+ & |
| 207 |
< |
a(6,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 208 |
< |
a(9,atom2)*(s*dwjdz+sp*dwjpdz) |
| 200 |
> |
uglyi = zif*zif*zis + zif*zis*zis |
| 201 |
> |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
| 202 |
> |
|
| 203 |
> |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
| 204 |
> |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
| 205 |
> |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
| 206 |
> |
|
| 207 |
> |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
| 208 |
> |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
| 209 |
> |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
| 210 |
> |
|
| 211 |
> |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
| 212 |
> |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
| 213 |
> |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
| 214 |
> |
|
| 215 |
> |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
| 216 |
> |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
| 217 |
> |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
| 218 |
> |
|
| 219 |
> |
dwipdux = 2.0d0*yi*uglyi/rij |
| 220 |
> |
dwipduy = -2.0d0*xi*uglyi/rij |
| 221 |
> |
dwipduz = 0.0d0 |
| 222 |
> |
|
| 223 |
> |
dwjpdux = 2.0d0*yj*uglyj/rij |
| 224 |
> |
dwjpduy = -2.0d0*xj*uglyj/rij |
| 225 |
> |
dwjpduz = 0.0d0 |
| 226 |
> |
|
| 227 |
> |
! do the torques first since they are easy: |
| 228 |
> |
! remember that these are still in the body fixed axes |
| 229 |
> |
|
| 230 |
> |
txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux) |
| 231 |
> |
tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy) |
| 232 |
> |
tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz) |
| 233 |
> |
|
| 234 |
> |
txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux) |
| 235 |
> |
tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy) |
| 236 |
> |
tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz) |
| 237 |
> |
|
| 238 |
> |
! go back to lab frame using transpose of rotation matrix: |
| 239 |
> |
|
| 240 |
> |
#ifdef IS_MPI |
| 241 |
> |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
| 242 |
> |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
| 243 |
> |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
| 244 |
> |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
| 245 |
> |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
| 246 |
> |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
| 247 |
> |
|
| 248 |
> |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
| 249 |
> |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
| 250 |
> |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
| 251 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
| 252 |
> |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
| 253 |
> |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
| 254 |
> |
#else |
| 255 |
> |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
| 256 |
> |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
| 257 |
> |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
| 258 |
> |
|
| 259 |
> |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
| 260 |
> |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
| 261 |
> |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
| 262 |
> |
#endif |
| 263 |
> |
! Now, on to the forces: |
| 264 |
> |
|
| 265 |
> |
! first rotate the i terms back into the lab frame: |
| 266 |
> |
|
| 267 |
> |
radcomxi = SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx |
| 268 |
> |
radcomyi = SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy |
| 269 |
> |
radcomzi = SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz |
| 270 |
> |
|
| 271 |
> |
radcomxj = SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx |
| 272 |
> |
radcomyj = SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy |
| 273 |
> |
radcomzj = SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz |
| 274 |
> |
|
| 275 |
> |
#ifdef IS_MPI |
| 276 |
> |
fxii = a_Row(1,atom1)*(radcomxi) + & |
| 277 |
> |
a_Row(4,atom1)*(radcomyi) + & |
| 278 |
> |
a_Row(7,atom1)*(radcomzi) |
| 279 |
> |
fyii = a_Row(2,atom1)*(radcomxi) + & |
| 280 |
> |
a_Row(5,atom1)*(radcomyi) + & |
| 281 |
> |
a_Row(8,atom1)*(radcomzi) |
| 282 |
> |
fzii = a_Row(3,atom1)*(radcomxi) + & |
| 283 |
> |
a_Row(6,atom1)*(radcomyi) + & |
| 284 |
> |
a_Row(9,atom1)*(radcomzi) |
| 285 |
> |
|
| 286 |
> |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
| 287 |
> |
a_Col(4,atom2)*(radcomyj) + & |
| 288 |
> |
a_Col(7,atom2)*(radcomzj) |
| 289 |
> |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
| 290 |
> |
a_Col(5,atom2)*(radcomyj) + & |
| 291 |
> |
a_Col(8,atom2)*(radcomzj) |
| 292 |
> |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
| 293 |
> |
a_Col(6,atom2)*(radcomyj) + & |
| 294 |
> |
a_Col(9,atom2)*(radcomzj) |
| 295 |
> |
#else |
| 296 |
> |
fxii = a(1,atom1)*(radcomxi) + & |
| 297 |
> |
a(4,atom1)*(radcomyi) + & |
| 298 |
> |
a(7,atom1)*(radcomzi) |
| 299 |
> |
fyii = a(2,atom1)*(radcomxi) + & |
| 300 |
> |
a(5,atom1)*(radcomyi) + & |
| 301 |
> |
a(8,atom1)*(radcomzi) |
| 302 |
> |
fzii = a(3,atom1)*(radcomxi) + & |
| 303 |
> |
a(6,atom1)*(radcomyi) + & |
| 304 |
> |
a(9,atom1)*(radcomzi) |
| 305 |
> |
|
| 306 |
> |
fxjj = a(1,atom2)*(radcomxj) + & |
| 307 |
> |
a(4,atom2)*(radcomyj) + & |
| 308 |
> |
a(7,atom2)*(radcomzj) |
| 309 |
> |
fyjj = a(2,atom2)*(radcomxj) + & |
| 310 |
> |
a(5,atom2)*(radcomyj) + & |
| 311 |
> |
a(8,atom2)*(radcomzj) |
| 312 |
> |
fzjj = a(3,atom2)*(radcomxj)+ & |
| 313 |
> |
a(6,atom2)*(radcomyj) + & |
| 314 |
> |
a(9,atom2)*(radcomzj) |
| 315 |
|
#endif |
| 287 |
– |
|
| 288 |
– |
fxij = -fxii |
| 289 |
– |
fyij = -fyii |
| 290 |
– |
fzij = -fzii |
| 291 |
– |
|
| 292 |
– |
fxji = -fxjj |
| 293 |
– |
fyji = -fyjj |
| 294 |
– |
fzji = -fzjj |
| 295 |
– |
|
| 296 |
– |
! now assemble these with the radial-only terms: |
| 316 |
|
|
| 317 |
< |
fxradial = 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + fxii + fxji) |
| 318 |
< |
fyradial = 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + fyii + fyji) |
| 319 |
< |
fzradial = 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + fzii + fzji) |
| 320 |
< |
|
| 317 |
> |
fxij = -fxii |
| 318 |
> |
fyij = -fyii |
| 319 |
> |
fzij = -fzii |
| 320 |
> |
|
| 321 |
> |
fxji = -fxjj |
| 322 |
> |
fyji = -fyjj |
| 323 |
> |
fzji = -fzjj |
| 324 |
> |
|
| 325 |
> |
! now assemble these with the radial-only terms: |
| 326 |
> |
|
| 327 |
> |
fxradial = 0.5d0*(SSD_v0*dsdr*drdx*w + SSD_v0p*dspdr*drdx*wp + fxii + fxji) |
| 328 |
> |
fyradial = 0.5d0*(SSD_v0*dsdr*drdy*w + SSD_v0p*dspdr*drdy*wp + fyii + fyji) |
| 329 |
> |
fzradial = 0.5d0*(SSD_v0*dsdr*drdz*w + SSD_v0p*dspdr*drdz*wp + fzii + fzji) |
| 330 |
> |
|
| 331 |
|
#ifdef IS_MPI |
| 332 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
| 333 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
| 334 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
| 335 |
< |
|
| 336 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
| 337 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
| 338 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
| 332 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
| 333 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
| 334 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
| 335 |
> |
|
| 336 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
| 337 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
| 338 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
| 339 |
|
#else |
| 340 |
< |
f(1,atom1) = f(1,atom1) + fxradial |
| 341 |
< |
f(2,atom1) = f(2,atom1) + fyradial |
| 342 |
< |
f(3,atom1) = f(3,atom1) + fzradial |
| 343 |
< |
|
| 344 |
< |
f(1,atom2) = f(1,atom2) - fxradial |
| 345 |
< |
f(2,atom2) = f(2,atom2) - fyradial |
| 346 |
< |
f(3,atom2) = f(3,atom2) - fzradial |
| 340 |
> |
f(1,atom1) = f(1,atom1) + fxradial |
| 341 |
> |
f(2,atom1) = f(2,atom1) + fyradial |
| 342 |
> |
f(3,atom1) = f(3,atom1) + fzradial |
| 343 |
> |
|
| 344 |
> |
f(1,atom2) = f(1,atom2) - fxradial |
| 345 |
> |
f(2,atom2) = f(2,atom2) - fyradial |
| 346 |
> |
f(3,atom2) = f(3,atom2) - fzradial |
| 347 |
|
#endif |
| 348 |
< |
|
| 349 |
< |
if (do_stress) then |
| 350 |
< |
tau_Temp(1) = tau_Temp(1) + fxradial * d(1) |
| 351 |
< |
tau_Temp(2) = tau_Temp(2) + fxradial * d(2) |
| 352 |
< |
tau_Temp(3) = tau_Temp(3) + fxradial * d(3) |
| 353 |
< |
tau_Temp(4) = tau_Temp(4) + fyradial * d(1) |
| 354 |
< |
tau_Temp(5) = tau_Temp(5) + fyradial * d(2) |
| 355 |
< |
tau_Temp(6) = tau_Temp(6) + fyradial * d(3) |
| 356 |
< |
tau_Temp(7) = tau_Temp(7) + fzradial * d(1) |
| 357 |
< |
tau_Temp(8) = tau_Temp(8) + fzradial * d(2) |
| 358 |
< |
tau_Temp(9) = tau_Temp(9) + fzradial * d(3) |
| 359 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 348 |
> |
|
| 349 |
> |
if (do_stress) then |
| 350 |
> |
|
| 351 |
> |
#ifdef IS_MPI |
| 352 |
> |
id1 = tagRow(atom1) |
| 353 |
> |
id2 = tagColumn(atom2) |
| 354 |
> |
#else |
| 355 |
> |
id1 = atom1 |
| 356 |
> |
id2 = atom2 |
| 357 |
> |
#endif |
| 358 |
> |
|
| 359 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 360 |
> |
|
| 361 |
> |
! because the d vector is the rj - ri vector, and |
| 362 |
> |
! because fxradial, fyradial, and fzradial are the |
| 363 |
> |
! (positive) force on atom i (negative on atom j) we need |
| 364 |
> |
! a negative sign here: |
| 365 |
> |
|
| 366 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * fxradial |
| 367 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * fyradial |
| 368 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * fzradial |
| 369 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * fxradial |
| 370 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * fyradial |
| 371 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * fzradial |
| 372 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * fxradial |
| 373 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * fyradial |
| 374 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * fzradial |
| 375 |
> |
|
| 376 |
> |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 377 |
> |
endif |
| 378 |
> |
endif |
| 379 |
|
endif |
| 380 |
< |
|
| 380 |
> |
|
| 381 |
|
end subroutine do_sticky_pair |
| 382 |
|
|
| 383 |
|
!! calculates the switching functions and their derivatives for a given |
| 384 |
|
subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr) |
| 385 |
< |
|
| 385 |
> |
|
| 386 |
|
real (kind=dp), intent(in) :: r |
| 387 |
|
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
| 388 |
< |
|
| 388 |
> |
|
| 389 |
|
! distances must be in angstroms |
| 390 |
|
|
| 391 |
|
if (r.lt.SSD_rl) then |
| 392 |
|
s = 1.0d0 |
| 345 |
– |
sp = 1.0d0 |
| 393 |
|
dsdr = 0.0d0 |
| 394 |
+ |
elseif (r.gt.SSD_ru) then |
| 395 |
+ |
s = 0.0d0 |
| 396 |
+ |
dsdr = 0.0d0 |
| 397 |
+ |
else |
| 398 |
+ |
s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & |
| 399 |
+ |
((SSD_ru - SSD_rl)**3) |
| 400 |
+ |
dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) |
| 401 |
+ |
endif |
| 402 |
+ |
|
| 403 |
+ |
if (r.lt.SSD_rlp) then |
| 404 |
+ |
sp = 1.0d0 |
| 405 |
|
dspdr = 0.0d0 |
| 406 |
|
elseif (r.gt.SSD_rup) then |
| 349 |
– |
s = 0.0d0 |
| 407 |
|
sp = 0.0d0 |
| 351 |
– |
dsdr = 0.0d0 |
| 408 |
|
dspdr = 0.0d0 |
| 409 |
|
else |
| 410 |
< |
sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_rup-r)**2) / & |
| 411 |
< |
((SSD_rup - SSD_rl)**3) |
| 412 |
< |
dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rl)/((SSD_rup - SSD_rl)**3) |
| 357 |
< |
|
| 358 |
< |
if (r.gt.SSD_ru) then |
| 359 |
< |
s = 0.0d0 |
| 360 |
< |
dsdr = 0.0d0 |
| 361 |
< |
else |
| 362 |
< |
s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & |
| 363 |
< |
((SSD_ru - SSD_rl)**3) |
| 364 |
< |
dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) |
| 365 |
< |
endif |
| 410 |
> |
sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rlp) * (SSD_rup-r)**2) / & |
| 411 |
> |
((SSD_rup - SSD_rlp)**3) |
| 412 |
> |
dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rlp)/((SSD_rup - SSD_rlp)**3) |
| 413 |
|
endif |
| 414 |
|
|
| 415 |
|
return |
