| 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 1.4 2003-04-09 04:06:43 gezelter Exp $, $Date: 2003-04-09 04:06:43 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
| 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 $ |
| 6 |
|
|
| 7 |
|
module lj |
| 8 |
|
use definitions |
| 9 |
|
use atype_module |
| 10 |
+ |
use switcheroo |
| 11 |
|
use vector_class |
| 12 |
|
use simulation |
| 13 |
|
#ifdef IS_MPI |
| 22 |
|
#include "fForceField.h" |
| 23 |
|
|
| 24 |
|
integer, save :: LJ_Mixing_Policy |
| 25 |
< |
integer, save :: LJ_rcut |
| 25 |
> |
real(kind=DP), save :: LJ_rcut |
| 26 |
> |
logical, save :: havePolicy = .false., haveCut = .false. |
| 27 |
> |
|
| 28 |
|
|
| 29 |
|
!! Logical has lj force field module been initialized? |
| 30 |
|
|
| 32 |
|
|
| 33 |
|
!! Public methods and data |
| 34 |
|
public :: init_LJ_FF |
| 35 |
< |
public :: LJ_new_rcut |
| 35 |
> |
public :: setCutoffLJ |
| 36 |
|
public :: do_lj_pair |
| 37 |
|
|
| 38 |
|
type :: lj_mixed_params |
| 48 |
|
|
| 49 |
|
real ( kind = dp ) :: delta = 0.0_dp |
| 50 |
|
|
| 51 |
+ |
|
| 52 |
|
end type lj_mixed_params |
| 53 |
|
|
| 54 |
|
type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
| 55 |
|
|
| 56 |
|
contains |
| 57 |
|
|
| 58 |
< |
subroutine init_LJ_FF(mix_Policy, rcut, status) |
| 58 |
> |
subroutine init_LJ_FF(mix_Policy, status) |
| 59 |
|
integer, intent(in) :: mix_Policy |
| 60 |
|
integer, intent(out) :: status |
| 61 |
|
integer :: myStatus |
| 58 |
– |
real(kind=dp) :: rcut |
| 62 |
|
|
| 63 |
|
if (mix_Policy == LB_MIXING_RULE) then |
| 64 |
|
LJ_Mixing_Policy = LB_MIXING_RULE |
| 71 |
|
return |
| 72 |
|
endif |
| 73 |
|
endif |
| 71 |
– |
|
| 72 |
– |
LJ_rcut = rcut |
| 74 |
|
|
| 75 |
< |
status = 0 |
| 76 |
< |
call createMixingList(myStatus) |
| 77 |
< |
if (myStatus /= 0) then |
| 78 |
< |
status = -1 |
| 79 |
< |
return |
| 75 |
> |
havePolicy = .true. |
| 76 |
> |
|
| 77 |
> |
if (haveCut) then |
| 78 |
> |
status = 0 |
| 79 |
> |
call createMixingList(myStatus) |
| 80 |
> |
if (myStatus /= 0) then |
| 81 |
> |
status = -1 |
| 82 |
> |
return |
| 83 |
> |
end if |
| 84 |
> |
|
| 85 |
> |
LJ_FF_initialized = .true. |
| 86 |
|
end if |
| 87 |
< |
|
| 81 |
< |
LJ_FF_initialized = .true. |
| 82 |
< |
|
| 87 |
> |
|
| 88 |
|
end subroutine init_LJ_FF |
| 89 |
|
|
| 90 |
< |
subroutine LJ_new_rcut(rcut, status) |
| 90 |
> |
subroutine setCutoffLJ(rcut, status) |
| 91 |
|
integer :: status, myStatus |
| 92 |
|
real(kind=dp) :: rcut |
| 93 |
|
|
| 94 |
< |
LJ_rcut = rcut |
| 94 |
> |
#define __FORTRAN90 |
| 95 |
> |
#include "fSwitchingFunction.h" |
| 96 |
> |
|
| 97 |
|
status = 0 |
| 91 |
– |
call createMixingList(myStatus) |
| 92 |
– |
if (myStatus /= 0) then |
| 93 |
– |
status = -1 |
| 94 |
– |
return |
| 95 |
– |
end if |
| 98 |
|
|
| 99 |
+ |
LJ_rcut = rcut |
| 100 |
+ |
call set_switch(LJ_SWITCH, rcut, rcut) |
| 101 |
+ |
|
| 102 |
+ |
!!$ ! ATTENTION! This is a hardwiring of rcut! |
| 103 |
+ |
!!$ LJ_rcut = 9.0d0 |
| 104 |
+ |
haveCut = .true. |
| 105 |
+ |
|
| 106 |
+ |
if (havePolicy) then |
| 107 |
+ |
status = 0 |
| 108 |
+ |
call createMixingList(myStatus) |
| 109 |
+ |
if (myStatus /= 0) then |
| 110 |
+ |
status = -1 |
| 111 |
+ |
return |
| 112 |
+ |
end if |
| 113 |
+ |
|
| 114 |
+ |
LJ_FF_initialized = .true. |
| 115 |
+ |
end if |
| 116 |
+ |
|
| 117 |
|
return |
| 118 |
< |
end subroutine LJ_new_rcut |
| 118 |
> |
end subroutine setCutoffLJ |
| 119 |
|
|
| 120 |
|
subroutine createMixingList(status) |
| 121 |
|
integer :: nAtypes |
| 135 |
|
|
| 136 |
|
if (.not. associated(ljMixed)) then |
| 137 |
|
allocate(ljMixed(nAtypes, nAtypes)) |
| 138 |
< |
else |
| 119 |
< |
status = -1 |
| 120 |
< |
return |
| 121 |
< |
end if |
| 138 |
> |
endif |
| 139 |
|
|
| 140 |
|
rcut6 = LJ_rcut**6 |
| 141 |
|
|
| 142 |
+ |
! This loops through all atypes, even those that don't support LJ forces. |
| 143 |
|
do i = 1, nAtypes |
| 144 |
|
|
| 145 |
|
call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) |
| 147 |
|
! do self mixing rule |
| 148 |
|
ljMixed(i,i)%sigma = mySigma_i |
| 149 |
|
|
| 150 |
< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 133 |
< |
ljMixed(i,i)%tp6 = ljMixed(i,i)%sigma6/rcut6 |
| 150 |
> |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 151 |
|
|
| 152 |
+ |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
| 153 |
+ |
|
| 154 |
|
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
| 155 |
|
|
| 156 |
+ |
|
| 157 |
|
ljMixed(i,i)%epsilon = myEpsilon_i |
| 158 |
|
|
| 159 |
|
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
| 196 |
|
|
| 197 |
|
end subroutine createMixingList |
| 198 |
|
|
| 199 |
< |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, pot, f, do_pot, do_stress) |
| 199 |
> |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, f, & |
| 200 |
> |
do_pot, do_stress) |
| 201 |
|
|
| 202 |
|
integer, intent(in) :: atom1, atom2 |
| 203 |
|
real( kind = dp ), intent(in) :: rij, r2 |
| 204 |
< |
real( kind = dp ) :: pot |
| 205 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 204 |
> |
real( kind = dp ) :: pot, sw, vpair |
| 205 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
| 206 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 207 |
|
logical, intent(in) :: do_pot, do_stress |
| 208 |
|
|
| 216 |
|
real( kind = dp ) :: t6 |
| 217 |
|
real( kind = dp ) :: t12 |
| 218 |
|
real( kind = dp ) :: delta |
| 219 |
+ |
integer :: id1, id2 |
| 220 |
|
|
| 199 |
– |
|
| 221 |
|
if (rij.lt.LJ_rcut) then |
| 222 |
|
|
| 223 |
|
! Look up the correct parameters in the mixing matrix |
| 224 |
|
#ifdef IS_MPI |
| 225 |
|
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 226 |
|
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 227 |
< |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 227 |
> |
!delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 228 |
|
#else |
| 229 |
|
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 230 |
|
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 231 |
< |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 231 |
> |
!delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 232 |
|
#endif |
| 233 |
|
|
| 234 |
|
r6 = r2 * r2 * r2 |
| 236 |
|
t6 = sigma6/ r6 |
| 237 |
|
t12 = t6 * t6 |
| 238 |
|
|
| 239 |
< |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
| 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 |
| 242 |
|
|
| 243 |
< |
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 243 |
> |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 244 |
|
|
| 245 |
|
drdx = d(1) / rij |
| 246 |
|
drdy = d(2) / rij |
| 250 |
|
fy = dudr * drdy |
| 251 |
|
fz = dudr * drdz |
| 252 |
|
|
| 253 |
+ |
|
| 254 |
|
#ifdef IS_MPI |
| 255 |
|
if (do_pot) then |
| 256 |
|
pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
| 279 |
|
|
| 280 |
|
if (do_stress) then |
| 281 |
|
|
| 282 |
< |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 283 |
< |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
| 284 |
< |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
| 285 |
< |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
| 286 |
< |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
| 287 |
< |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
| 288 |
< |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
| 289 |
< |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
| 290 |
< |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
| 291 |
< |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
| 282 |
> |
#ifdef IS_MPI |
| 283 |
> |
id1 = tagRow(atom1) |
| 284 |
> |
id2 = tagColumn(atom2) |
| 285 |
> |
#else |
| 286 |
> |
id1 = atom1 |
| 287 |
> |
id2 = atom2 |
| 288 |
> |
#endif |
| 289 |
> |
|
| 290 |
> |
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)) |
| 270 |
– |
endif |
| 308 |
|
|
| 309 |
+ |
endif |
| 310 |
|
endif |
| 311 |
|
|
| 312 |
|
endif |
| 329 |
|
|
| 330 |
|
if (present(status)) status = 0 |
| 331 |
|
select case (LJ_Mixing_Policy) |
| 332 |
< |
case (LB_MIXING_RULE) |
| 332 |
> |
case (1) |
| 333 |
|
select case (thisParam) |
| 334 |
|
case ("sigma") |
| 335 |
|
myMixParam = 0.5_dp * (param1 + param2) |
