| 14 |
|
PRIVATE |
| 15 |
|
real(kind=dp), save :: ecr = 0.0_DP |
| 16 |
|
real(kind=dp), save :: rt = 0.0_DP |
| 17 |
+ |
real(kind=dp), save :: dielect = 0.0_DP |
| 18 |
|
real(kind=dp), save :: pre = 0.0_DP |
| 19 |
+ |
|
| 20 |
|
logical, save :: haveCutoffs = .false. |
| 21 |
|
logical, save :: haveChargeMap = .false. |
| 22 |
+ |
logical, save :: haveDielectric = .false. |
| 23 |
|
|
| 24 |
|
public::setCutoffsCharge |
| 25 |
|
public::do_charge_pair |
| 26 |
+ |
public::initialize_charge |
| 27 |
|
|
| 28 |
|
type :: ChargeList |
| 29 |
|
real(kind=DP) :: charge = 0.0_DP |
| 32 |
|
type(ChargeList), dimension(:), allocatable :: ChargeMap |
| 33 |
|
|
| 34 |
|
contains |
| 35 |
+ |
|
| 36 |
+ |
subroutine initialize_charge(this_dielect) |
| 37 |
+ |
real(kind=dp), intent(in) :: this_dielect |
| 38 |
|
|
| 39 |
+ |
dielect = this_dielect |
| 40 |
+ |
haveDielectric = .true. |
| 41 |
+ |
|
| 42 |
+ |
! because setCutoffsCharge is called before initialize_charge |
| 43 |
+ |
! we need to call it agin to make sure all of the precalculation |
| 44 |
+ |
! value is correct. for the time being, just a quick hack |
| 45 |
+ |
call setCutoffsCharge(ecr, rt) |
| 46 |
+ |
return |
| 47 |
+ |
end subroutine initialize_charge |
| 48 |
+ |
|
| 49 |
+ |
|
| 50 |
|
subroutine setCutoffsCharge(this_ecr, this_rt) |
| 51 |
|
real(kind=dp), intent(in) :: this_ecr, this_rt |
| 52 |
|
ecr = this_ecr |
| 54 |
|
|
| 55 |
|
! pre converts from fundamental charge to kcal/mol |
| 56 |
|
pre = 332.06508_DP |
| 57 |
< |
|
| 57 |
> |
|
| 58 |
> |
!if (.not.haveDielectric)then |
| 59 |
> |
! write(default_error,*) 'Dielect constant in charge module is not set!' |
| 60 |
> |
!endif |
| 61 |
> |
|
| 62 |
|
haveCutoffs = .true. |
| 63 |
|
|
| 64 |
|
return |
| 100 |
|
end subroutine createChargeMap |
| 101 |
|
|
| 102 |
|
|
| 103 |
< |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, pot, f, & |
| 104 |
< |
do_pot, do_stress) |
| 103 |
> |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, dc, rcij, rc2, mfact, & |
| 104 |
> |
pot, f, do_pot, do_stress, molecular_cutoffs) |
| 105 |
|
|
| 106 |
< |
logical :: do_pot, do_stress |
| 106 |
> |
logical :: do_pot, do_stress, molecular_cutoffs |
| 107 |
|
|
| 108 |
|
integer atom1, atom2, me1, me2, id1, id2 |
| 109 |
|
integer :: localError |
| 110 |
< |
real(kind=dp) :: rij, r2, q1, q2 |
| 110 |
> |
real(kind=dp) :: rij, r2, q1, q2, rcij, rc2 |
| 111 |
|
real(kind=dp) :: drdx, drdy, drdz, dudr, fx, fy, fz |
| 112 |
|
real(kind=dp) :: taper, dtdr, vterm |
| 113 |
|
|
| 114 |
|
real( kind = dp ) :: pot |
| 115 |
< |
real( kind = dp ), dimension(3) :: d |
| 115 |
> |
real( kind = dp ), dimension(3) :: d, dc |
| 116 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 117 |
+ |
real( kind = dp ), dimension(nLocal) :: mfact |
| 118 |
+ |
real( kind = dp ) :: theR, term1, term2, fxij, fyij, fzij |
| 119 |
+ |
real( kind = dp ) :: fxab, fyab, fzab, fxba, fyba, fzba |
| 120 |
|
|
| 121 |
|
if (.not. haveCutoffs) then |
| 122 |
|
write(default_error,*) 'charge-charge does not have cutoffs set!' |
| 143 |
|
q1 = ChargeMap(me1)%charge |
| 144 |
|
q2 = ChargeMap(me2)%charge |
| 145 |
|
|
| 146 |
< |
if (rij.le.ecr) then |
| 146 |
> |
if (molecular_cutoffs) then |
| 147 |
> |
theR = rcij |
| 148 |
> |
else |
| 149 |
> |
theR = rij |
| 150 |
> |
endif |
| 151 |
> |
|
| 152 |
> |
if (theR.le.ecr) then |
| 153 |
|
|
| 154 |
< |
if (rij.lt.rt) then |
| 154 |
> |
if (theR.lt.rt) then |
| 155 |
|
taper = 1.0d0 |
| 156 |
|
dtdr = 0.0d0 |
| 157 |
|
else |
| 158 |
< |
taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3) |
| 159 |
< |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3) |
| 158 |
> |
taper = (ecr + 2.0d0*theR - 3.0d0*rt)*(ecr-theR)**2/ ((ecr-rt)**3) |
| 159 |
> |
dtdr = 6.0d0*(theR*theR - theR*rt - theR*ecr +ecr*rt)/((ecr-rt)**3) |
| 160 |
|
endif |
| 161 |
|
|
| 162 |
< |
vterm = pre * q1 * q2 / rij |
| 162 |
> |
vterm = pre * q1 * q2 / rij |
| 163 |
|
|
| 164 |
< |
dudr = vterm * ( dtdr - taper / rij ) |
| 164 |
> |
if (molecular_cutoffs) then |
| 165 |
|
|
| 166 |
< |
drdx = d(1) / rij |
| 167 |
< |
drdy = d(2) / rij |
| 168 |
< |
drdz = d(3) / rij |
| 166 |
> |
term1 = vterm * (taper / rij) |
| 167 |
> |
|
| 168 |
> |
fxij = term1 * d(1) / rij |
| 169 |
> |
fyij = term1 * d(2) / rij |
| 170 |
> |
fzij = term1 * d(3) / rij |
| 171 |
|
|
| 172 |
< |
fx = dudr * drdx |
| 140 |
< |
fy = dudr * drdy |
| 141 |
< |
fz = dudr * drdz |
| 172 |
> |
term2 = vterm * dtdr * mfact(atom1) |
| 173 |
|
|
| 174 |
+ |
fxab = term2 * dc(1) / rcij |
| 175 |
+ |
fyab = term2 * dc(2) / rcij |
| 176 |
+ |
fzab = term2 * dc(3) / rcij |
| 177 |
+ |
|
| 178 |
+ |
term2 = vterm * dtdr * mfact(atom2) |
| 179 |
+ |
|
| 180 |
+ |
fxba = term2 * dc(1) / rcij |
| 181 |
+ |
fyba = term2 * dc(2) / rcij |
| 182 |
+ |
fzba = term2 * dc(3) / rcij |
| 183 |
+ |
|
| 184 |
+ |
else |
| 185 |
+ |
|
| 186 |
+ |
dudr = vterm * (dtdr - taper / rij) |
| 187 |
+ |
drdx = d(1) / rij |
| 188 |
+ |
drdy = d(2) / rij |
| 189 |
+ |
drdz = d(3) / rij |
| 190 |
+ |
|
| 191 |
+ |
fx = dudr * drdx |
| 192 |
+ |
fy = dudr * drdy |
| 193 |
+ |
fz = dudr * drdz |
| 194 |
+ |
|
| 195 |
+ |
endif |
| 196 |
+ |
|
| 197 |
+ |
|
| 198 |
|
#ifdef IS_MPI |
| 199 |
|
if (do_pot) then |
| 200 |
|
pot_Row(atom1) = pot_Row(atom1) + vterm*taper*0.5 |
| 209 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 210 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 211 |
|
|
| 212 |
+ |
if (molecular_cutoffs) then |
| 213 |
+ |
f_Row(1,atom1) = f_Row(1,atom1) + fxab |
| 214 |
+ |
f_Row(2,atom1) = f_Row(2,atom1) + fyab |
| 215 |
+ |
f_Row(3,atom1) = f_Row(3,atom1) + fzab |
| 216 |
+ |
|
| 217 |
+ |
f_Col(1,atom2) = f_Col(1,atom2) - fxba |
| 218 |
+ |
f_Col(2,atom2) = f_Col(2,atom2) - fyba |
| 219 |
+ |
f_Col(3,atom2) = f_Col(3,atom2) - fzba |
| 220 |
+ |
endif |
| 221 |
+ |
|
| 222 |
|
#else |
| 223 |
|
|
| 224 |
|
if (do_pot) pot = pot + vterm*taper |
| 231 |
|
f(2,atom2) = f(2,atom2) - fy |
| 232 |
|
f(3,atom2) = f(3,atom2) - fz |
| 233 |
|
|
| 234 |
+ |
if (molecular_cutoffs) then |
| 235 |
+ |
f(1,atom1) = f(1,atom1) + fxab |
| 236 |
+ |
f(2,atom1) = f(2,atom1) + fyab |
| 237 |
+ |
f(3,atom1) = f(3,atom1) + fzab |
| 238 |
+ |
|
| 239 |
+ |
f(1,atom2) = f(1,atom2) - fxba |
| 240 |
+ |
f(2,atom2) = f(2,atom2) - fyba |
| 241 |
+ |
f(3,atom2) = f(3,atom2) - fzba |
| 242 |
+ |
endif |
| 243 |
+ |
|
| 244 |
|
#endif |
| 245 |
|
|
| 246 |
|
if (do_stress) then |
| 252 |
|
id1 = atom1 |
| 253 |
|
id2 = atom2 |
| 254 |
|
#endif |
| 255 |
+ |
|
| 256 |
|
|
| 257 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 258 |
< |
|
| 258 |
> |
|
| 259 |
|
! because the d vector is the rj - ri vector, and |
| 260 |
|
! because fx, fy, fz are the force on atom i, we need a |
| 261 |
|
! negative sign here: |
| 266 |
|
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 267 |
|
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 268 |
|
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 193 |
– |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
| 269 |
|
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 270 |
|
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 271 |
+ |
|
| 272 |
+ |
if (molecular_cutoffs) then |
| 273 |
+ |
|
| 274 |
+ |
tau_Temp(1) = tau_Temp(1) - d(1) * fxab |
| 275 |
+ |
tau_Temp(2) = tau_Temp(2) - d(1) * fyab |
| 276 |
+ |
tau_Temp(3) = tau_Temp(3) - d(1) * fzab |
| 277 |
+ |
tau_Temp(4) = tau_Temp(4) - d(2) * fxab |
| 278 |
+ |
tau_Temp(5) = tau_Temp(5) - d(2) * fyab |
| 279 |
+ |
tau_Temp(6) = tau_Temp(6) - d(2) * fzab |
| 280 |
+ |
tau_Temp(8) = tau_Temp(8) - d(3) * fyab |
| 281 |
+ |
tau_Temp(9) = tau_Temp(9) - d(3) * fzab |
| 282 |
+ |
endif |
| 283 |
|
|
| 284 |
|
virial_Temp = virial_Temp + & |
| 285 |
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
