| 1 |
module charge_charge |
| 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_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 |
| 30 |
end type ChargeList |
| 31 |
|
| 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 |
| 53 |
rt = this_rt |
| 54 |
|
| 55 |
! pre converts from fundamental charge to kcal/mol |
| 56 |
pre = 332.06508_DP |
| 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 |
| 65 |
end subroutine setCutoffsCharge |
| 66 |
|
| 67 |
subroutine createChargeMap(status) |
| 68 |
integer :: nAtypes |
| 69 |
integer :: status |
| 70 |
integer :: i |
| 71 |
real (kind=DP) :: thisCharge |
| 72 |
logical :: thisProperty |
| 73 |
|
| 74 |
status = 0 |
| 75 |
|
| 76 |
nAtypes = getSize(atypes) |
| 77 |
|
| 78 |
if (nAtypes == 0) then |
| 79 |
status = -1 |
| 80 |
return |
| 81 |
end if |
| 82 |
|
| 83 |
if (.not. allocated(ChargeMap)) then |
| 84 |
allocate(ChargeMap(nAtypes)) |
| 85 |
endif |
| 86 |
|
| 87 |
do i = 1, nAtypes |
| 88 |
|
| 89 |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 90 |
|
| 91 |
if (thisProperty) then |
| 92 |
call getElementProperty(atypes, i, "charge", thisCharge) |
| 93 |
ChargeMap(i)%charge = thisCharge |
| 94 |
endif |
| 95 |
|
| 96 |
end do |
| 97 |
|
| 98 |
haveChargeMap = .true. |
| 99 |
|
| 100 |
end subroutine createChargeMap |
| 101 |
|
| 102 |
|
| 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, molecular_cutoffs |
| 107 |
|
| 108 |
integer atom1, atom2, me1, me2, id1, id2 |
| 109 |
integer :: localError |
| 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, dc |
| 116 |
real( kind = dp ), dimension(3,nLocal) :: f |
| 117 |
real( kind = dp ), dimension(nLocal) :: mfact |
| 118 |
real( kind = dp ) :: theR, term1, term2 |
| 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!' |
| 123 |
return |
| 124 |
endif |
| 125 |
|
| 126 |
if (.not.haveChargeMap) then |
| 127 |
localError = 0 |
| 128 |
call createChargeMap(localError) |
| 129 |
if ( localError .ne. 0 ) then |
| 130 |
call handleError("charge-charge", "ChargeMap creation failed!") |
| 131 |
return |
| 132 |
end if |
| 133 |
endif |
| 134 |
|
| 135 |
#ifdef IS_MPI |
| 136 |
me1 = atid_Row(atom1) |
| 137 |
me2 = atid_Col(atom2) |
| 138 |
#else |
| 139 |
me1 = atid(atom1) |
| 140 |
me2 = atid(atom2) |
| 141 |
#endif |
| 142 |
|
| 143 |
q1 = ChargeMap(me1)%charge |
| 144 |
q2 = ChargeMap(me2)%charge |
| 145 |
|
| 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 (theR.lt.rt) then |
| 155 |
taper = 1.0d0 |
| 156 |
dtdr = 0.0d0 |
| 157 |
else |
| 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 |
| 163 |
|
| 164 |
if (molecular_cutoffs) then |
| 165 |
|
| 166 |
term1 = -vterm * (taper / rij) |
| 167 |
|
| 168 |
fx = term1 * d(1) / rij |
| 169 |
fy = term1 * d(2) / rij |
| 170 |
fz = term1 * d(3) / rij |
| 171 |
|
| 172 |
!term2 = vterm * dtdr * mfact(atom1) |
| 173 |
term2 = vterm * dtdr |
| 174 |
|
| 175 |
fxab = term2 * dc(1) / rcij |
| 176 |
fyab = term2 * dc(2) / rcij |
| 177 |
fzab = term2 * dc(3) / rcij |
| 178 |
|
| 179 |
!term2 = vterm * dtdr * mfact(atom2) |
| 180 |
term2 = vterm * dtdr |
| 181 |
|
| 182 |
fxba = term2 * dc(1) / rcij |
| 183 |
fyba = term2 * dc(2) / rcij |
| 184 |
fzba = term2 * dc(3) / rcij |
| 185 |
|
| 186 |
else |
| 187 |
|
| 188 |
dudr = vterm * (dtdr - taper / rij) |
| 189 |
drdx = d(1) / rij |
| 190 |
drdy = d(2) / rij |
| 191 |
drdz = d(3) / rij |
| 192 |
|
| 193 |
fx = dudr * drdx |
| 194 |
fy = dudr * drdy |
| 195 |
fz = dudr * drdz |
| 196 |
|
| 197 |
endif |
| 198 |
|
| 199 |
|
| 200 |
#ifdef IS_MPI |
| 201 |
if (do_pot) then |
| 202 |
pot_Row(atom1) = pot_Row(atom1) + vterm*taper*0.5 |
| 203 |
pot_Col(atom2) = pot_Col(atom2) + vterm*taper*0.5 |
| 204 |
endif |
| 205 |
|
| 206 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 207 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 208 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 209 |
|
| 210 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 211 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 212 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 213 |
|
| 214 |
if (molecular_cutoffs) then |
| 215 |
f_Row(1,atom1) = f_Row(1,atom1) + fxab |
| 216 |
f_Row(2,atom1) = f_Row(2,atom1) + fyab |
| 217 |
f_Row(3,atom1) = f_Row(3,atom1) + fzab |
| 218 |
|
| 219 |
f_Col(1,atom2) = f_Col(1,atom2) - fxba |
| 220 |
f_Col(2,atom2) = f_Col(2,atom2) - fyba |
| 221 |
f_Col(3,atom2) = f_Col(3,atom2) - fzba |
| 222 |
endif |
| 223 |
|
| 224 |
#else |
| 225 |
|
| 226 |
if (do_pot) pot = pot + vterm*taper |
| 227 |
|
| 228 |
f(1,atom1) = f(1,atom1) + fx |
| 229 |
f(2,atom1) = f(2,atom1) + fy |
| 230 |
f(3,atom1) = f(3,atom1) + fz |
| 231 |
|
| 232 |
f(1,atom2) = f(1,atom2) - fx |
| 233 |
f(2,atom2) = f(2,atom2) - fy |
| 234 |
f(3,atom2) = f(3,atom2) - fz |
| 235 |
|
| 236 |
if (molecular_cutoffs) then |
| 237 |
|
| 238 |
f(1,atom1) = f(1,atom1) + fxab |
| 239 |
f(2,atom1) = f(2,atom1) + fyab |
| 240 |
f(3,atom1) = f(3,atom1) + fzab |
| 241 |
|
| 242 |
f(1,atom2) = f(1,atom2) - fxba |
| 243 |
f(2,atom2) = f(2,atom2) - fyba |
| 244 |
f(3,atom2) = f(3,atom2) - fzba |
| 245 |
endif |
| 246 |
|
| 247 |
#endif |
| 248 |
|
| 249 |
if (do_stress) then |
| 250 |
|
| 251 |
#ifdef IS_MPI |
| 252 |
id1 = tagRow(atom1) |
| 253 |
id2 = tagColumn(atom2) |
| 254 |
#else |
| 255 |
id1 = atom1 |
| 256 |
id2 = atom2 |
| 257 |
#endif |
| 258 |
|
| 259 |
|
| 260 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 261 |
|
| 262 |
! because the d vector is the rj - ri vector, and |
| 263 |
! because fx, fy, fz are the force on atom i, we need a |
| 264 |
! negative sign here: |
| 265 |
|
| 266 |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
| 267 |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
| 268 |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
| 269 |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 270 |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 271 |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 272 |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 273 |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 274 |
|
| 275 |
if (molecular_cutoffs) then |
| 276 |
|
| 277 |
tau_Temp(1) = tau_Temp(1) - d(1) * fxab |
| 278 |
tau_Temp(2) = tau_Temp(2) - d(1) * fyab |
| 279 |
tau_Temp(3) = tau_Temp(3) - d(1) * fzab |
| 280 |
tau_Temp(4) = tau_Temp(4) - d(2) * fxab |
| 281 |
tau_Temp(5) = tau_Temp(5) - d(2) * fyab |
| 282 |
tau_Temp(6) = tau_Temp(6) - d(2) * fzab |
| 283 |
tau_Temp(8) = tau_Temp(8) - d(3) * fyab |
| 284 |
tau_Temp(9) = tau_Temp(9) - d(3) * fzab |
| 285 |
endif |
| 286 |
|
| 287 |
virial_Temp = virial_Temp + & |
| 288 |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 289 |
|
| 290 |
endif |
| 291 |
endif |
| 292 |
|
| 293 |
endif |
| 294 |
return |
| 295 |
end subroutine do_charge_pair |
| 296 |
|
| 297 |
end module charge_charge |
