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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: calc_LJ_FF.F90,v 1.9 2003-07-16 16:40:03 chuckv Exp $, $Date: 2003-07-16 16:40:03 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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> |
!! @version $Id: calc_LJ_FF.F90,v 1.19 2004-05-11 21:31:14 gezelter Exp $, $Date: 2004-05-11 21:31:14 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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module lj |
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use definitions |
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use atype_module |
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+ |
use switcheroo |
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use vector_class |
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use simulation |
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#ifdef IS_MPI |
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integer, save :: LJ_Mixing_Policy |
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real(kind=DP), save :: LJ_rcut |
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logical, save :: havePolicy = .false. |
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logical, save :: haveCut = .false. |
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logical, save :: LJ_do_shift = .false. |
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!! Logical has lj force field module been initialized? |
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!! Public methods and data |
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public :: init_LJ_FF |
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public :: LJ_new_rcut |
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public :: setCutoffLJ |
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public :: do_lj_pair |
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type :: lj_mixed_params |
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!! |
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real ( kind = dp ) :: tp6 |
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real ( kind = dp ) :: tp12 |
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– |
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real ( kind = dp ) :: delta = 0.0_dp |
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– |
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end type lj_mixed_params |
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type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
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contains |
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< |
subroutine init_LJ_FF(mix_Policy, rcut, status) |
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> |
subroutine init_LJ_FF(mix_Policy, status) |
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integer, intent(in) :: mix_Policy |
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integer, intent(out) :: status |
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integer :: myStatus |
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– |
real(kind=dp) :: rcut |
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if (mix_Policy == LB_MIXING_RULE) then |
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LJ_Mixing_Policy = LB_MIXING_RULE |
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return |
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endif |
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endif |
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– |
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– |
LJ_rcut = rcut |
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< |
status = 0 |
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< |
call createMixingList(myStatus) |
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if (myStatus /= 0) then |
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status = -1 |
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return |
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> |
havePolicy = .true. |
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> |
|
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> |
if (haveCut) then |
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> |
status = 0 |
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> |
call createMixingList(myStatus) |
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> |
if (myStatus /= 0) then |
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> |
status = -1 |
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> |
return |
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> |
end if |
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> |
|
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> |
LJ_FF_initialized = .true. |
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end if |
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< |
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< |
LJ_FF_initialized = .true. |
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> |
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end subroutine init_LJ_FF |
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< |
subroutine LJ_new_rcut(rcut, status) |
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> |
subroutine setCutoffLJ(rcut, do_shift, status) |
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> |
logical, intent(in):: do_shift |
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integer :: status, myStatus |
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real(kind=dp) :: rcut |
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< |
|
| 92 |
> |
|
| 93 |
> |
#define __FORTRAN90 |
| 94 |
> |
#include "fSwitchingFunction.h" |
| 95 |
> |
|
| 96 |
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status = 0 |
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|
| 98 |
< |
if ( rcut .ne. LJ_rcut ) then |
| 99 |
< |
LJ_rcut = rcut |
| 98 |
> |
LJ_rcut = rcut |
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> |
LJ_do_shift = do_shift |
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> |
call set_switch(LJ_SWITCH, rcut, rcut) |
| 101 |
> |
haveCut = .true. |
| 102 |
> |
|
| 103 |
> |
if (havePolicy) then |
| 104 |
> |
status = 0 |
| 105 |
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call createMixingList(myStatus) |
| 106 |
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if (myStatus /= 0) then |
| 107 |
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status = -1 |
| 108 |
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return |
| 109 |
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end if |
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< |
endif |
| 110 |
> |
|
| 111 |
> |
LJ_FF_initialized = .true. |
| 112 |
> |
end if |
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|
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– |
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| 114 |
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return |
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< |
end subroutine LJ_new_rcut |
| 115 |
> |
end subroutine setCutoffLJ |
| 116 |
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|
| 117 |
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subroutine createMixingList(status) |
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integer :: nAtypes |
| 136 |
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| 137 |
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rcut6 = LJ_rcut**6 |
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+ |
! This loops through all atypes, even those that don't support LJ forces. |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) |
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! do self mixing rule |
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ljMixed(i,i)%sigma = mySigma_i |
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|
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< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
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< |
ljMixed(i,i)%tp6 = ljMixed(i,i)%sigma6/rcut6 |
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> |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
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|
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+ |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
| 150 |
+ |
|
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ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
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+ |
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ljMixed(i,i)%epsilon = myEpsilon_i |
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ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
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| 194 |
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end subroutine createMixingList |
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< |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, pot, f, do_pot, do_stress) |
| 196 |
> |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, f, & |
| 197 |
> |
do_pot, do_stress) |
| 198 |
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integer, intent(in) :: atom1, atom2 |
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real( kind = dp ), intent(in) :: rij, r2 |
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< |
real( kind = dp ) :: pot |
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< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 201 |
> |
real( kind = dp ) :: pot, sw, vpair |
| 202 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
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real( kind = dp ), intent(in), dimension(3) :: d |
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logical, intent(in) :: do_pot, do_stress |
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real( kind = dp ) :: delta |
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integer :: id1, id2 |
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< |
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| 202 |
< |
if (rij.lt.LJ_rcut) then |
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< |
|
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< |
! Look up the correct parameters in the mixing matrix |
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> |
! Look up the correct parameters in the mixing matrix |
| 219 |
|
#ifdef IS_MPI |
| 220 |
< |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 221 |
< |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 222 |
< |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 220 |
> |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 221 |
> |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 222 |
> |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 223 |
|
#else |
| 224 |
< |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 225 |
< |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 226 |
< |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 224 |
> |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 225 |
> |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 226 |
> |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 227 |
|
#endif |
| 228 |
+ |
|
| 229 |
+ |
r6 = r2 * r2 * r2 |
| 230 |
+ |
|
| 231 |
+ |
t6 = sigma6/ r6 |
| 232 |
+ |
t12 = t6 * t6 |
| 233 |
+ |
|
| 234 |
+ |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
| 235 |
+ |
if (LJ_do_shift) then |
| 236 |
+ |
pot_temp = pot_temp + delta |
| 237 |
+ |
endif |
| 238 |
+ |
|
| 239 |
+ |
vpair = vpair + pot_temp |
| 240 |
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|
| 241 |
< |
r6 = r2 * r2 * r2 |
| 241 |
> |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 242 |
|
|
| 243 |
< |
t6 = sigma6/ r6 |
| 244 |
< |
t12 = t6 * t6 |
| 245 |
< |
|
| 220 |
< |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
| 243 |
> |
drdx = d(1) / rij |
| 244 |
> |
drdy = d(2) / rij |
| 245 |
> |
drdz = d(3) / rij |
| 246 |
|
|
| 247 |
< |
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 248 |
< |
|
| 249 |
< |
drdx = d(1) / rij |
| 250 |
< |
drdy = d(2) / rij |
| 226 |
< |
drdz = d(3) / rij |
| 227 |
< |
|
| 228 |
< |
fx = dudr * drdx |
| 229 |
< |
fy = dudr * drdy |
| 230 |
< |
fz = dudr * drdz |
| 247 |
> |
fx = dudr * drdx |
| 248 |
> |
fy = dudr * drdy |
| 249 |
> |
fz = dudr * drdz |
| 250 |
> |
|
| 251 |
|
|
| 252 |
|
#ifdef IS_MPI |
| 253 |
< |
if (do_pot) then |
| 254 |
< |
pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
| 255 |
< |
pot_Col(atom2) = pot_Col(atom2) + pot_temp*0.5 |
| 256 |
< |
endif |
| 257 |
< |
|
| 258 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 259 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 260 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 261 |
< |
|
| 262 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 263 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 264 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 265 |
< |
|
| 253 |
> |
if (do_pot) then |
| 254 |
> |
pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
| 255 |
> |
pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
| 256 |
> |
endif |
| 257 |
> |
|
| 258 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 259 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 260 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 261 |
> |
|
| 262 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 263 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 264 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 265 |
> |
|
| 266 |
|
#else |
| 267 |
< |
if (do_pot) pot = pot + pot_temp |
| 267 |
> |
if (do_pot) pot = pot + sw*pot_temp |
| 268 |
|
|
| 269 |
< |
f(1,atom1) = f(1,atom1) + fx |
| 270 |
< |
f(2,atom1) = f(2,atom1) + fy |
| 271 |
< |
f(3,atom1) = f(3,atom1) + fz |
| 272 |
< |
|
| 273 |
< |
f(1,atom2) = f(1,atom2) - fx |
| 274 |
< |
f(2,atom2) = f(2,atom2) - fy |
| 275 |
< |
f(3,atom2) = f(3,atom2) - fz |
| 269 |
> |
f(1,atom1) = f(1,atom1) + fx |
| 270 |
> |
f(2,atom1) = f(2,atom1) + fy |
| 271 |
> |
f(3,atom1) = f(3,atom1) + fz |
| 272 |
> |
|
| 273 |
> |
f(1,atom2) = f(1,atom2) - fx |
| 274 |
> |
f(2,atom2) = f(2,atom2) - fy |
| 275 |
> |
f(3,atom2) = f(3,atom2) - fz |
| 276 |
|
#endif |
| 277 |
|
|
| 278 |
< |
if (do_stress) then |
| 278 |
> |
if (do_stress) then |
| 279 |
|
|
| 280 |
|
#ifdef IS_MPI |
| 281 |
< |
id1 = tagRow(atom1) |
| 282 |
< |
id2 = tagColumn(atom2) |
| 281 |
> |
id1 = tagRow(atom1) |
| 282 |
> |
id2 = tagColumn(atom2) |
| 283 |
|
#else |
| 284 |
< |
id1 = atom1 |
| 285 |
< |
id2 = atom2 |
| 284 |
> |
id1 = atom1 |
| 285 |
> |
id2 = atom2 |
| 286 |
|
#endif |
| 267 |
– |
|
| 268 |
– |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 269 |
– |
|
| 270 |
– |
! because the d vector is the rj - ri vector, and |
| 271 |
– |
! because fx, fy, fz are the force on atom i, we need a |
| 272 |
– |
! negative sign here: |
| 273 |
– |
|
| 274 |
– |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
| 275 |
– |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
| 276 |
– |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
| 277 |
– |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 278 |
– |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 279 |
– |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 280 |
– |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
| 281 |
– |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 282 |
– |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 283 |
– |
|
| 284 |
– |
virial_Temp = virial_Temp + & |
| 285 |
– |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 286 |
– |
|
| 287 |
– |
endif |
| 288 |
– |
endif |
| 287 |
|
|
| 288 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 289 |
+ |
|
| 290 |
+ |
! because the d vector is the rj - ri vector, and |
| 291 |
+ |
! because fx, fy, fz are the force on atom i, we need a |
| 292 |
+ |
! negative sign here: |
| 293 |
+ |
|
| 294 |
+ |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
| 295 |
+ |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
| 296 |
+ |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
| 297 |
+ |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 298 |
+ |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 299 |
+ |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 300 |
+ |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
| 301 |
+ |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 302 |
+ |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 303 |
+ |
|
| 304 |
+ |
virial_Temp = virial_Temp + & |
| 305 |
+ |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 306 |
+ |
|
| 307 |
+ |
endif |
| 308 |
|
endif |
| 309 |
+ |
|
| 310 |
|
return |
| 311 |
< |
|
| 311 |
> |
|
| 312 |
|
end subroutine do_lj_pair |
| 313 |
< |
|
| 314 |
< |
|
| 313 |
> |
|
| 314 |
> |
|
| 315 |
|
!! Calculates the mixing for sigma or epslon |
| 316 |
< |
|
| 316 |
> |
|
| 317 |
|
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 318 |
|
character(len=*) :: thisParam |
| 319 |
|
real(kind = dp) :: param1 |
| 326 |
|
|
| 327 |
|
if (present(status)) status = 0 |
| 328 |
|
select case (LJ_Mixing_Policy) |
| 329 |
< |
case (LB_MIXING_RULE) |
| 329 |
> |
case (1) |
| 330 |
|
select case (thisParam) |
| 331 |
|
case ("sigma") |
| 332 |
|
myMixParam = 0.5_dp * (param1 + param2) |
