| 1 |
module dipole_dipole |
| 2 |
|
| 3 |
use force_globals |
| 4 |
use definitions |
| 5 |
use atype_module |
| 6 |
use vector_class |
| 7 |
use simulation |
| 8 |
use status |
| 9 |
#ifdef IS_MPI |
| 10 |
use mpiSimulation |
| 11 |
#endif |
| 12 |
implicit none |
| 13 |
|
| 14 |
PRIVATE |
| 15 |
real(kind=dp), save :: ecr = 0.0 |
| 16 |
real(kind=dp), save :: rt = 0.0 |
| 17 |
real(kind=dp), save :: pre = 0.0 |
| 18 |
logical, save :: haveCutoffs = .false. |
| 19 |
logical, save :: haveMomentMap = .false. |
| 20 |
|
| 21 |
public::setCutoffsDipole |
| 22 |
public::do_dipole_pair |
| 23 |
|
| 24 |
type :: MomentList |
| 25 |
real(kind=DP) :: dipole_moment = 0.0_DP |
| 26 |
end type MomentList |
| 27 |
|
| 28 |
type(MomentList), dimension(:),allocatable :: MomentMap |
| 29 |
|
| 30 |
contains |
| 31 |
|
| 32 |
subroutine setCutoffsDipole(this_ecr, this_rt) |
| 33 |
real(kind=dp), intent(in) :: this_ecr, this_rt |
| 34 |
ecr = this_ecr |
| 35 |
rt = this_rt |
| 36 |
|
| 37 |
! pre converts from mu in units of debye to kcal/mol |
| 38 |
pre = 14.38362_dp |
| 39 |
|
| 40 |
haveCutoffs = .true. |
| 41 |
|
| 42 |
return |
| 43 |
end subroutine setCutoffsDipole |
| 44 |
|
| 45 |
subroutine createMomentMap(status) |
| 46 |
integer :: nAtypes |
| 47 |
integer :: status |
| 48 |
integer :: i |
| 49 |
real (kind=DP) :: thisDP |
| 50 |
logical :: thisProperty |
| 51 |
|
| 52 |
status = 0 |
| 53 |
|
| 54 |
nAtypes = getSize(atypes) |
| 55 |
|
| 56 |
if (nAtypes == 0) then |
| 57 |
status = -1 |
| 58 |
return |
| 59 |
end if |
| 60 |
|
| 61 |
if (.not. allocated(MomentMap)) then |
| 62 |
allocate(MomentMap(nAtypes)) |
| 63 |
endif |
| 64 |
|
| 65 |
do i = 1, nAtypes |
| 66 |
|
| 67 |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
| 68 |
|
| 69 |
if (thisProperty) then |
| 70 |
call getElementProperty(atypes, i, "dipole_moment", thisDP) |
| 71 |
MomentMap(i)%dipole_moment = thisDP |
| 72 |
endif |
| 73 |
|
| 74 |
end do |
| 75 |
|
| 76 |
haveMomentMap = .true. |
| 77 |
|
| 78 |
end subroutine createMomentMap |
| 79 |
|
| 80 |
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, & |
| 81 |
u_l, f, t, do_pot, do_stress) |
| 82 |
|
| 83 |
logical :: do_pot, do_stress |
| 84 |
|
| 85 |
integer atom1, atom2, me1, me2, id1, id2 |
| 86 |
integer :: localError |
| 87 |
real(kind=dp) :: rij, mu1, mu2 |
| 88 |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
| 89 |
real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
| 90 |
real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
| 91 |
real(kind=dp) :: sw, vpair, vterm |
| 92 |
|
| 93 |
real( kind = dp ) :: pot |
| 94 |
real( kind = dp ), dimension(3) :: d |
| 95 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 96 |
real( kind = dp ), dimension(3,nLocal) :: f |
| 97 |
real( kind = dp ), dimension(3,nLocal) :: t |
| 98 |
|
| 99 |
real (kind = dp), dimension(3) :: ul1 |
| 100 |
real (kind = dp), dimension(3) :: ul2 |
| 101 |
|
| 102 |
if (.not. haveCutoffs) then |
| 103 |
write(default_error,*) 'Dipole-dipole does not have cutoffs set!' |
| 104 |
return |
| 105 |
endif |
| 106 |
|
| 107 |
if (.not.haveMomentMap) then |
| 108 |
localError = 0 |
| 109 |
call createMomentMap(localError) |
| 110 |
if ( localError .ne. 0 ) then |
| 111 |
call handleError("dipole-dipole", "MomentMap creation failed!") |
| 112 |
return |
| 113 |
end if |
| 114 |
endif |
| 115 |
|
| 116 |
#ifdef IS_MPI |
| 117 |
me1 = atid_Row(atom1) |
| 118 |
ul1(1) = u_l_Row(1,atom1) |
| 119 |
ul1(2) = u_l_Row(2,atom1) |
| 120 |
ul1(3) = u_l_Row(3,atom1) |
| 121 |
|
| 122 |
me2 = atid_Col(atom2) |
| 123 |
ul2(1) = u_l_Col(1,atom2) |
| 124 |
ul2(2) = u_l_Col(2,atom2) |
| 125 |
ul2(3) = u_l_Col(3,atom2) |
| 126 |
#else |
| 127 |
me1 = atid(atom1) |
| 128 |
ul1(1) = u_l(1,atom1) |
| 129 |
ul1(2) = u_l(2,atom1) |
| 130 |
ul1(3) = u_l(3,atom1) |
| 131 |
|
| 132 |
me2 = atid(atom2) |
| 133 |
ul2(1) = u_l(1,atom2) |
| 134 |
ul2(2) = u_l(2,atom2) |
| 135 |
ul2(3) = u_l(3,atom2) |
| 136 |
#endif |
| 137 |
|
| 138 |
mu1 = MomentMap(me1)%dipole_moment |
| 139 |
mu2 = MomentMap(me2)%dipole_moment |
| 140 |
|
| 141 |
r3 = r2*rij |
| 142 |
r5 = r3*r2 |
| 143 |
|
| 144 |
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 145 |
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 146 |
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 147 |
|
| 148 |
dip2 = pre * mu1 * mu2 |
| 149 |
dfact1 = 3.0d0*dip2 / r2 |
| 150 |
dfact2 = 3.0d0*dip2 / r5 |
| 151 |
|
| 152 |
vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
| 153 |
|
| 154 |
vpair = vpair + vterm*sw |
| 155 |
|
| 156 |
if (do_pot) then |
| 157 |
#ifdef IS_MPI |
| 158 |
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*sw |
| 159 |
pot_col(atom2) = pot_col(atom2) + 0.5d0*vterm*sw |
| 160 |
#else |
| 161 |
pot = pot + vterm*sw |
| 162 |
#endif |
| 163 |
endif |
| 164 |
|
| 165 |
dudx = (-dfact1 * d(1) * ((u1dotu2/r3) - & |
| 166 |
(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 167 |
dfact2*(ul1(1)*rdotu2 + ul2(1)*rdotu1))*sw |
| 168 |
|
| 169 |
dudy = (-dfact1 * d(2) * ((u1dotu2/r3) - & |
| 170 |
(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 171 |
dfact2*(ul1(2)*rdotu2 + ul2(2)*rdotu1))*sw |
| 172 |
|
| 173 |
dudz = (-dfact1 * d(3) * ((u1dotu2/r3) - & |
| 174 |
(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 175 |
dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*sw |
| 176 |
|
| 177 |
dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*sw |
| 178 |
dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*sw |
| 179 |
dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*sw |
| 180 |
|
| 181 |
dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*sw |
| 182 |
dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*sw |
| 183 |
dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*sw |
| 184 |
|
| 185 |
|
| 186 |
#ifdef IS_MPI |
| 187 |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 188 |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 189 |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 190 |
|
| 191 |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 192 |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 193 |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 194 |
|
| 195 |
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 196 |
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 197 |
t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
| 198 |
|
| 199 |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
| 200 |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 201 |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 202 |
#else |
| 203 |
f(1,atom1) = f(1,atom1) + dudx |
| 204 |
f(2,atom1) = f(2,atom1) + dudy |
| 205 |
f(3,atom1) = f(3,atom1) + dudz |
| 206 |
|
| 207 |
f(1,atom2) = f(1,atom2) - dudx |
| 208 |
f(2,atom2) = f(2,atom2) - dudy |
| 209 |
f(3,atom2) = f(3,atom2) - dudz |
| 210 |
|
| 211 |
t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 212 |
t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 213 |
t(3,atom1) = t(3,atom1) - ul1(1)*dudu1y + ul1(2)*dudu1x |
| 214 |
|
| 215 |
t(1,atom2) = t(1,atom2) - ul2(2)*dudu2z + ul2(3)*dudu2y |
| 216 |
t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 217 |
t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 218 |
#endif |
| 219 |
|
| 220 |
if (do_stress) then |
| 221 |
|
| 222 |
#ifdef IS_MPI |
| 223 |
id1 = tagRow(atom1) |
| 224 |
id2 = tagColumn(atom2) |
| 225 |
#else |
| 226 |
id1 = atom1 |
| 227 |
id2 = atom2 |
| 228 |
#endif |
| 229 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 230 |
|
| 231 |
! because the d vector is the rj - ri vector, and |
| 232 |
! because dudx, dudy, dudz are the (positive) force on |
| 233 |
! atom i (negative on atom j) we need a negative sign here: |
| 234 |
|
| 235 |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 236 |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 237 |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 238 |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 239 |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 240 |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 241 |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 242 |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 243 |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 244 |
|
| 245 |
virial_Temp = virial_Temp + & |
| 246 |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 247 |
|
| 248 |
endif |
| 249 |
endif |
| 250 |
|
| 251 |
return |
| 252 |
end subroutine do_dipole_pair |
| 253 |
|
| 254 |
end module dipole_dipole |
