| 2 |
|
!! Corresponds to the force field defined in lj_FF.cpp |
| 3 |
|
!! @author Charles F. Vardeman II |
| 4 |
|
!! @author Matthew Meineke |
| 5 |
< |
!! @version $Id: calc_LJ_FF.F90,v 1.18 2004-05-07 21:35:04 gezelter Exp $, $Date: 2004-05-07 21:35:04 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
| 5 |
> |
!! @version $Id: calc_LJ_FF.F90,v 1.22 2004-06-01 21:45:22 gezelter Exp $, $Date: 2004-06-01 21:45:22 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $ |
| 6 |
|
|
| 7 |
|
module lj |
| 8 |
|
use definitions |
| 23 |
|
|
| 24 |
|
integer, save :: LJ_Mixing_Policy |
| 25 |
|
real(kind=DP), save :: LJ_rcut |
| 26 |
< |
logical, save :: havePolicy = .false., haveCut = .false. |
| 27 |
< |
|
| 26 |
> |
logical, save :: havePolicy = .false. |
| 27 |
> |
logical, save :: haveCut = .false. |
| 28 |
> |
logical, save :: LJ_do_shift = .false. |
| 29 |
|
|
| 30 |
|
!! Logical has lj force field module been initialized? |
| 31 |
|
|
| 46 |
|
!! |
| 47 |
|
real ( kind = dp ) :: tp6 |
| 48 |
|
real ( kind = dp ) :: tp12 |
| 48 |
– |
|
| 49 |
|
real ( kind = dp ) :: delta = 0.0_dp |
| 50 |
– |
|
| 51 |
– |
|
| 50 |
|
end type lj_mixed_params |
| 51 |
|
|
| 52 |
|
type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
| 85 |
|
|
| 86 |
|
end subroutine init_LJ_FF |
| 87 |
|
|
| 88 |
< |
subroutine setCutoffLJ(rcut, status) |
| 88 |
> |
subroutine setCutoffLJ(rcut, do_shift, status) |
| 89 |
> |
logical, intent(in):: do_shift |
| 90 |
|
integer :: status, myStatus |
| 91 |
|
real(kind=dp) :: rcut |
| 92 |
|
|
| 96 |
|
status = 0 |
| 97 |
|
|
| 98 |
|
LJ_rcut = rcut |
| 99 |
+ |
LJ_do_shift = do_shift |
| 100 |
|
call set_switch(LJ_SWITCH, rcut, rcut) |
| 101 |
– |
|
| 102 |
– |
!!$ ! ATTENTION! This is a hardwiring of rcut! |
| 103 |
– |
!!$ LJ_rcut = 9.0d0 |
| 101 |
|
haveCut = .true. |
| 102 |
|
|
| 103 |
|
if (havePolicy) then |
| 122 |
|
real ( kind = dp ) :: mySigma_i,mySigma_j |
| 123 |
|
real ( kind = dp ) :: myEpsilon_i,myEpsilon_j |
| 124 |
|
real ( kind = dp ) :: rcut6 |
| 125 |
+ |
logical :: I_isLJ, J_isLJ |
| 126 |
|
status = 0 |
| 127 |
|
|
| 128 |
|
nAtypes = getSize(atypes) |
| 140 |
|
! This loops through all atypes, even those that don't support LJ forces. |
| 141 |
|
do i = 1, nAtypes |
| 142 |
|
|
| 143 |
< |
call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) |
| 146 |
< |
call getElementProperty(atypes, i, "lj_sigma", mySigma_i) |
| 147 |
< |
! do self mixing rule |
| 148 |
< |
ljMixed(i,i)%sigma = mySigma_i |
| 149 |
< |
|
| 150 |
< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 143 |
> |
call getElementProperty(atypes, i, "is_LJ", I_isLJ) |
| 144 |
|
|
| 145 |
< |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
| 145 |
> |
if (I_isLJ) then |
| 146 |
|
|
| 147 |
< |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
| 148 |
< |
|
| 149 |
< |
|
| 150 |
< |
ljMixed(i,i)%epsilon = myEpsilon_i |
| 158 |
< |
|
| 159 |
< |
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
| 160 |
< |
(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
| 161 |
< |
|
| 162 |
< |
do j = i + 1, nAtypes |
| 163 |
< |
call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j) |
| 164 |
< |
call getElementProperty(atypes,j,"lj_sigma", mySigma_j) |
| 147 |
> |
call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) |
| 148 |
> |
call getElementProperty(atypes, i, "lj_sigma", mySigma_i) |
| 149 |
> |
! do self mixing rule |
| 150 |
> |
ljMixed(i,i)%sigma = mySigma_i |
| 151 |
|
|
| 152 |
< |
ljMixed(i,j)%sigma = & |
| 167 |
< |
calcLJMix("sigma",mySigma_i, & |
| 168 |
< |
mySigma_j) |
| 152 |
> |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 153 |
|
|
| 154 |
< |
ljMixed(i,j)%sigma6 = & |
| 171 |
< |
(ljMixed(i,j)%sigma)**6 |
| 154 |
> |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
| 155 |
|
|
| 156 |
+ |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
| 157 |
|
|
| 174 |
– |
ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
| 158 |
|
|
| 159 |
< |
ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
| 159 |
> |
ljMixed(i,i)%epsilon = myEpsilon_i |
| 160 |
|
|
| 161 |
+ |
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
| 162 |
+ |
(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
| 163 |
|
|
| 164 |
< |
ljMixed(i,j)%epsilon = & |
| 165 |
< |
calcLJMix("epsilon",myEpsilon_i, & |
| 166 |
< |
myEpsilon_j) |
| 167 |
< |
|
| 168 |
< |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
| 169 |
< |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
| 170 |
< |
|
| 171 |
< |
|
| 172 |
< |
ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
| 173 |
< |
ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
| 174 |
< |
ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
| 175 |
< |
ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
| 176 |
< |
ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
| 177 |
< |
ljMixed(j,i)%delta = ljMixed(i,j)%delta |
| 178 |
< |
|
| 179 |
< |
end do |
| 164 |
> |
do j = i + 1, nAtypes |
| 165 |
> |
|
| 166 |
> |
call getElementProperty(atypes, j, "is_LJ", J_isLJ) |
| 167 |
> |
|
| 168 |
> |
if (J_isLJ) then |
| 169 |
> |
|
| 170 |
> |
call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j) |
| 171 |
> |
call getElementProperty(atypes,j,"lj_sigma", mySigma_j) |
| 172 |
> |
|
| 173 |
> |
ljMixed(i,j)%sigma = & |
| 174 |
> |
calcLJMix("sigma",mySigma_i, & |
| 175 |
> |
mySigma_j) |
| 176 |
> |
|
| 177 |
> |
ljMixed(i,j)%sigma6 = & |
| 178 |
> |
(ljMixed(i,j)%sigma)**6 |
| 179 |
> |
|
| 180 |
> |
|
| 181 |
> |
ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
| 182 |
> |
|
| 183 |
> |
ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
| 184 |
> |
|
| 185 |
> |
|
| 186 |
> |
ljMixed(i,j)%epsilon = & |
| 187 |
> |
calcLJMix("epsilon",myEpsilon_i, & |
| 188 |
> |
myEpsilon_j) |
| 189 |
> |
|
| 190 |
> |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
| 191 |
> |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
| 192 |
> |
|
| 193 |
> |
|
| 194 |
> |
ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
| 195 |
> |
ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
| 196 |
> |
ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
| 197 |
> |
ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
| 198 |
> |
ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
| 199 |
> |
ljMixed(j,i)%delta = ljMixed(i,j)%delta |
| 200 |
> |
endif |
| 201 |
> |
end do |
| 202 |
> |
endif |
| 203 |
|
end do |
| 204 |
|
|
| 205 |
|
end subroutine createMixingList |
| 206 |
|
|
| 207 |
< |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, f, & |
| 208 |
< |
do_pot, do_stress) |
| 207 |
> |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 208 |
> |
pot, f, do_pot) |
| 209 |
|
|
| 210 |
|
integer, intent(in) :: atom1, atom2 |
| 211 |
|
real( kind = dp ), intent(in) :: rij, r2 |
| 212 |
|
real( kind = dp ) :: pot, sw, vpair |
| 213 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 214 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 215 |
< |
logical, intent(in) :: do_pot, do_stress |
| 215 |
> |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 216 |
> |
logical, intent(in) :: do_pot |
| 217 |
|
|
| 218 |
|
! local Variables |
| 219 |
|
real( kind = dp ) :: drdx, drdy, drdz |
| 227 |
|
real( kind = dp ) :: delta |
| 228 |
|
integer :: id1, id2 |
| 229 |
|
|
| 230 |
< |
if (rij.lt.LJ_rcut) then |
| 222 |
< |
|
| 223 |
< |
! Look up the correct parameters in the mixing matrix |
| 230 |
> |
! Look up the correct parameters in the mixing matrix |
| 231 |
|
#ifdef IS_MPI |
| 232 |
< |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 233 |
< |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 234 |
< |
!delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 232 |
> |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 233 |
> |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 234 |
> |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 235 |
|
#else |
| 236 |
< |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 237 |
< |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 238 |
< |
!delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 236 |
> |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 237 |
> |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 238 |
> |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 239 |
|
#endif |
| 240 |
< |
|
| 241 |
< |
r6 = r2 * r2 * r2 |
| 240 |
> |
|
| 241 |
> |
r6 = r2 * r2 * r2 |
| 242 |
> |
|
| 243 |
> |
t6 = sigma6/ r6 |
| 244 |
> |
t12 = t6 * t6 |
| 245 |
> |
|
| 246 |
> |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
| 247 |
> |
if (LJ_do_shift) then |
| 248 |
> |
pot_temp = pot_temp + delta |
| 249 |
> |
endif |
| 250 |
> |
|
| 251 |
> |
vpair = vpair + pot_temp |
| 252 |
|
|
| 253 |
< |
t6 = sigma6/ r6 |
| 237 |
< |
t12 = t6 * t6 |
| 238 |
< |
|
| 239 |
< |
!pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
| 240 |
< |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) * sw |
| 241 |
< |
vpair = vpair + pot_temp |
| 253 |
> |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 254 |
|
|
| 255 |
< |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 255 |
> |
drdx = d(1) / rij |
| 256 |
> |
drdy = d(2) / rij |
| 257 |
> |
drdz = d(3) / rij |
| 258 |
|
|
| 259 |
< |
drdx = d(1) / rij |
| 260 |
< |
drdy = d(2) / rij |
| 261 |
< |
drdz = d(3) / rij |
| 259 |
> |
fx = dudr * drdx |
| 260 |
> |
fy = dudr * drdy |
| 261 |
> |
fz = dudr * drdz |
| 262 |
> |
|
| 263 |
|
|
| 249 |
– |
fx = dudr * drdx |
| 250 |
– |
fy = dudr * drdy |
| 251 |
– |
fz = dudr * drdz |
| 252 |
– |
|
| 253 |
– |
|
| 264 |
|
#ifdef IS_MPI |
| 265 |
< |
if (do_pot) then |
| 266 |
< |
pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
| 267 |
< |
pot_Col(atom2) = pot_Col(atom2) + pot_temp*0.5 |
| 268 |
< |
endif |
| 269 |
< |
|
| 270 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 271 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 272 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 273 |
< |
|
| 274 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 275 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 276 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 277 |
< |
|
| 265 |
> |
if (do_pot) then |
| 266 |
> |
pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
| 267 |
> |
pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
| 268 |
> |
endif |
| 269 |
> |
|
| 270 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 271 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 272 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 273 |
> |
|
| 274 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 275 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 276 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 277 |
> |
|
| 278 |
|
#else |
| 279 |
< |
if (do_pot) pot = pot + pot_temp |
| 279 |
> |
if (do_pot) pot = pot + sw*pot_temp |
| 280 |
|
|
| 281 |
< |
f(1,atom1) = f(1,atom1) + fx |
| 282 |
< |
f(2,atom1) = f(2,atom1) + fy |
| 283 |
< |
f(3,atom1) = f(3,atom1) + fz |
| 284 |
< |
|
| 285 |
< |
f(1,atom2) = f(1,atom2) - fx |
| 286 |
< |
f(2,atom2) = f(2,atom2) - fy |
| 287 |
< |
f(3,atom2) = f(3,atom2) - fz |
| 281 |
> |
f(1,atom1) = f(1,atom1) + fx |
| 282 |
> |
f(2,atom1) = f(2,atom1) + fy |
| 283 |
> |
f(3,atom1) = f(3,atom1) + fz |
| 284 |
> |
|
| 285 |
> |
f(1,atom2) = f(1,atom2) - fx |
| 286 |
> |
f(2,atom2) = f(2,atom2) - fy |
| 287 |
> |
f(3,atom2) = f(3,atom2) - fz |
| 288 |
|
#endif |
| 289 |
< |
|
| 280 |
< |
if (do_stress) then |
| 281 |
< |
|
| 289 |
> |
|
| 290 |
|
#ifdef IS_MPI |
| 291 |
< |
id1 = tagRow(atom1) |
| 292 |
< |
id2 = tagColumn(atom2) |
| 291 |
> |
id1 = AtomRowToGlobal(atom1) |
| 292 |
> |
id2 = AtomColToGlobal(atom2) |
| 293 |
|
#else |
| 294 |
< |
id1 = atom1 |
| 295 |
< |
id2 = atom2 |
| 294 |
> |
id1 = atom1 |
| 295 |
> |
id2 = atom2 |
| 296 |
|
#endif |
| 297 |
|
|
| 298 |
< |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 291 |
< |
|
| 292 |
< |
! because the d vector is the rj - ri vector, and |
| 293 |
< |
! because fx, fy, fz are the force on atom i, we need a |
| 294 |
< |
! negative sign here: |
| 295 |
< |
|
| 296 |
< |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
| 297 |
< |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
| 298 |
< |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
| 299 |
< |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 300 |
< |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 301 |
< |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 302 |
< |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
| 303 |
< |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 304 |
< |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 305 |
< |
|
| 306 |
< |
virial_Temp = virial_Temp + & |
| 307 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 308 |
< |
|
| 309 |
< |
endif |
| 310 |
< |
endif |
| 298 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 299 |
|
|
| 300 |
+ |
fpair(1) = fpair(1) + fx |
| 301 |
+ |
fpair(2) = fpair(2) + fy |
| 302 |
+ |
fpair(3) = fpair(3) + fz |
| 303 |
+ |
|
| 304 |
|
endif |
| 305 |
+ |
|
| 306 |
|
return |
| 307 |
< |
|
| 307 |
> |
|
| 308 |
|
end subroutine do_lj_pair |
| 309 |
< |
|
| 310 |
< |
|
| 309 |
> |
|
| 310 |
> |
|
| 311 |
|
!! Calculates the mixing for sigma or epslon |
| 312 |
< |
|
| 312 |
> |
|
| 313 |
|
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 314 |
|
character(len=*) :: thisParam |
| 315 |
|
real(kind = dp) :: param1 |
