| 2 |
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!! Corresponds to the force field defined in lj_FF.cpp |
| 3 |
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!! @author Charles F. Vardeman II |
| 4 |
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!! @author Matthew Meineke |
| 5 |
< |
!! @version $Id: calc_LJ_FF.F90,v 1.3 2003-03-10 23:19:23 gezelter Exp $, $Date: 2003-03-10 23:19:23 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
| 5 |
> |
!! @version $Id: calc_LJ_FF.F90,v 1.9 2003-03-12 22:27:59 gezelter Exp $, $Date: 2003-03-12 22:27:59 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
| 6 |
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|
| 7 |
– |
|
| 8 |
– |
|
| 7 |
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module lj |
| 8 |
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use simulation |
| 9 |
|
use definitions |
| 10 |
< |
use forceGlobals |
| 11 |
< |
use atype_typedefs |
| 14 |
< |
use generic_atypes |
| 10 |
> |
use atype_module |
| 11 |
> |
use vector_class |
| 12 |
|
#ifdef IS_MPI |
| 13 |
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use mpiSimulation |
| 14 |
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#endif |
| 15 |
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implicit none |
| 16 |
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PRIVATE |
| 17 |
+ |
|
| 18 |
+ |
integer, save :: LJ_Mixing_Policy |
| 19 |
+ |
integer, parameter :: LB_Mixing_Rule = 1 |
| 20 |
+ |
integer, parameter :: Explicit_Mixing_Rule = 2 |
| 21 |
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|
| 22 |
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!! Logical has lj force field module been initialized? |
| 22 |
– |
logical, save :: isljFFinit = .false. |
| 23 |
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|
| 24 |
+ |
logical, save :: LJ_FF_initialized = .false. |
| 25 |
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|
| 26 |
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!! Public methods and data |
| 27 |
< |
public :: init_ljFF |
| 27 |
> |
public :: init_LJ_FF |
| 28 |
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public :: do_lj_pair |
| 29 |
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|
| 30 |
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type :: lj_mixed_params |
| 32 |
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real ( kind = dp ) :: epsilon = 0.0_dp |
| 33 |
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!! Lennard-Jones Sigma |
| 34 |
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real ( kind = dp ) :: sigma = 0.0_dp |
| 34 |
– |
!! Lennard-Jones Sigma Squared |
| 35 |
– |
real ( kind = dp ) :: sigma2 = 0.0_dp |
| 35 |
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!! Lennard-Jones Sigma to sixth |
| 36 |
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real ( kind = dp ) :: sigma6 = 0.0_dp |
| 37 |
+ |
!! |
| 38 |
+ |
real ( kind = dp ) :: tp6 |
| 39 |
+ |
real ( kind = dp ) :: tp12 |
| 40 |
+ |
|
| 41 |
+ |
real ( kind = dp ) :: delta = 0.0_dp |
| 42 |
+ |
|
| 43 |
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end type lj_mixed_params |
| 44 |
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|
| 45 |
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type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
| 46 |
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|
| 47 |
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contains |
| 48 |
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|
| 49 |
< |
subroutine init_ljFF(ListHead,status) |
| 50 |
< |
type (atype),pointer :: ListHead |
| 46 |
< |
integer :: nTypes |
| 49 |
> |
subroutine init_LJ_FF(mix_Policy, status) |
| 50 |
> |
character(len=100), intent(in) :: mix_Policy |
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integer, intent(out) :: status |
| 48 |
– |
|
| 52 |
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integer :: myStatus |
| 53 |
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|
| 54 |
+ |
if ((mix_Policy == "standard") .or. (mix_Policy == "LB")) then |
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+ |
LJ_Mixing_Policy = LB_Mixing_Rule |
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+ |
else |
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+ |
if (mix_Policy == "explicit") then |
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+ |
LJ_Mixing_Policy = Explicit_Mixing_Rule |
| 59 |
+ |
else |
| 60 |
+ |
write(*,*) 'Unknown Mixing Policy!' |
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+ |
status = -1 |
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+ |
return |
| 63 |
+ |
endif |
| 64 |
+ |
endif |
| 65 |
+ |
|
| 66 |
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status = 0 |
| 67 |
< |
call createMixingList(ListHead,myStatus) |
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> |
call createMixingList(myStatus) |
| 68 |
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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 |
| 72 |
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|
| 73 |
< |
end subroutine init_ljFF |
| 73 |
> |
LJ_FF_initialized = .true. |
| 74 |
> |
|
| 75 |
> |
end subroutine init_LJ_FF |
| 76 |
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|
| 77 |
< |
subroutine createMixingList(ListHead,status) |
| 78 |
< |
type (atype), pointer :: ListHead |
| 62 |
< |
integer :: listSize |
| 77 |
> |
subroutine createMixingList(status) |
| 78 |
> |
integer :: nAtypes |
| 79 |
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integer :: status |
| 80 |
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integer :: i |
| 81 |
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integer :: j |
| 82 |
< |
type (atype), pointer :: tmpPtr_i => null() |
| 83 |
< |
type (atype), pointer :: tmpPtr_j => null() |
| 82 |
> |
real ( kind = dp ) :: mySigma_i,mySigma_j |
| 83 |
> |
real ( kind = dp ) :: myEpsilon_i,myEpsilon_j |
| 84 |
> |
real ( kind = dp ) :: rcut, rcut6 |
| 85 |
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status = 0 |
| 86 |
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|
| 87 |
< |
listSize = get_this_ListLen(ListHead) |
| 88 |
< |
if (listSize == 0) then |
| 87 |
> |
nAtypes = getSize(atypes) |
| 88 |
> |
if (nAtypes == 0) then |
| 89 |
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status = -1 |
| 90 |
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return |
| 91 |
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end if |
| 92 |
< |
|
| 76 |
< |
|
| 92 |
> |
|
| 93 |
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if (.not. associated(ljMixed)) then |
| 94 |
< |
allocate(ljMixed(listSize,listSize)) |
| 94 |
> |
allocate(ljMixed(nAtypes, nAtypes)) |
| 95 |
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else |
| 96 |
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status = -1 |
| 97 |
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return |
| 98 |
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end if |
| 99 |
< |
|
| 100 |
< |
|
| 101 |
< |
|
| 102 |
< |
tmpPtr_i => ListHead |
| 103 |
< |
tmpPtr_j => tmpPtr_i%next |
| 88 |
< |
do while (associated(tmpPtr_i)) |
| 89 |
< |
i = i + 1 |
| 99 |
> |
call getRcut(rcut, rc6=rcut6) |
| 100 |
> |
do i = 1, nAtypes |
| 101 |
> |
|
| 102 |
> |
call getElementProperty(atypes,i,"lj_epsilon",myEpsilon_i) |
| 103 |
> |
call getElementProperty(atypes,i,"lj_sigma", mySigma_i) |
| 104 |
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! do self mixing rule |
| 105 |
< |
ljMixed(i,i)%sigma = tmpPtr_i%lj_sigma |
| 105 |
> |
ljMixed(i,i)%sigma = mySigma_i |
| 106 |
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|
| 93 |
– |
ljMixed(i,i)%sigma2 = (ljMixed(i,i)%sigma) ** 2 |
| 94 |
– |
|
| 107 |
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ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 108 |
< |
ljMixed(i,i)%epsilon = tmpPtr_i%lj_epsilon |
| 109 |
< |
|
| 110 |
< |
j = i + 1 |
| 111 |
< |
do while (associated(tmpPtr_j)) |
| 108 |
> |
ljMixed(i,i)%tp6 = ljMixed(i,i)%sigma6/rcut6 |
| 109 |
> |
|
| 110 |
> |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
| 111 |
> |
|
| 112 |
> |
ljMixed(i,i)%epsilon = myEpsilon_i |
| 113 |
> |
|
| 114 |
> |
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
| 115 |
> |
(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
| 116 |
> |
|
| 117 |
> |
do j = i + 1, nAtypes |
| 118 |
> |
call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j) |
| 119 |
> |
call getElementProperty(atypes,j,"lj_sigma", mySigma_j) |
| 120 |
|
|
| 121 |
|
ljMixed(i,j)%sigma = & |
| 122 |
< |
calcLJMix("sigma",tmpPtr_i%lj_sigma, & |
| 123 |
< |
tmpPtr_j%lj_sigma) |
| 122 |
> |
calcLJMix("sigma",mySigma_i, & |
| 123 |
> |
mySigma_j) |
| 124 |
|
|
| 105 |
– |
ljMixed(i,j)%sigma2 = & |
| 106 |
– |
(ljMixed(i,j)%sigma)**2 |
| 107 |
– |
|
| 125 |
|
ljMixed(i,j)%sigma6 = & |
| 126 |
|
(ljMixed(i,j)%sigma)**6 |
| 127 |
|
|
| 128 |
+ |
|
| 129 |
+ |
ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
| 130 |
+ |
|
| 131 |
+ |
ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
| 132 |
+ |
|
| 133 |
+ |
|
| 134 |
|
ljMixed(i,j)%epsilon = & |
| 135 |
< |
calcLJMix("epsilon",tmpPtr_i%lj_epsilon, & |
| 136 |
< |
tmpPtr_j%lj_epsilon) |
| 135 |
> |
calcLJMix("epsilon",myEpsilon_i, & |
| 136 |
> |
myEpsilon_j) |
| 137 |
> |
|
| 138 |
> |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
| 139 |
> |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
| 140 |
> |
|
| 141 |
> |
|
| 142 |
|
ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
| 115 |
– |
ljMixed(j,i)%sigma2 = ljMixed(i,j)%sigma2 |
| 143 |
|
ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
| 144 |
+ |
ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
| 145 |
+ |
ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
| 146 |
|
ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
| 147 |
+ |
ljMixed(j,i)%delta = ljMixed(i,j)%delta |
| 148 |
|
|
| 119 |
– |
|
| 120 |
– |
tmpPtr_j => tmpPtr_j%next |
| 121 |
– |
j = j + 1 |
| 149 |
|
end do |
| 123 |
– |
! advance pointers |
| 124 |
– |
tmpPtr_i => tmpPtr_i%next |
| 125 |
– |
if (associated(tmpPtr_i)) then |
| 126 |
– |
tmpPtr_j => tmpPtr_i%next |
| 127 |
– |
endif |
| 128 |
– |
|
| 150 |
|
end do |
| 151 |
|
|
| 152 |
|
end subroutine createMixingList |
| 153 |
|
|
| 154 |
|
|
| 155 |
< |
subroutine do_lj_pair(atom1, atom2, atype1, atype2, dx, dy, dz, rij, & |
| 135 |
< |
pot, f) |
| 155 |
> |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, pot, f, do_pot, do_stress) |
| 156 |
|
|
| 157 |
|
integer, intent(in) :: atom1, atom2 |
| 158 |
< |
real( kind = dp ), intent(in) :: dx, dy, dz, rij |
| 158 |
> |
real( kind = dp ), intent(in) :: rij, r2 |
| 159 |
|
real( kind = dp ) :: pot |
| 160 |
|
real( kind = dp ), dimension(3, getNlocal()) :: f |
| 161 |
< |
type (atype), pointer :: atype1 |
| 162 |
< |
type (atype), pointer :: atype2 |
| 161 |
> |
real( kind = dp ), intent(in), dimension(3) :: d |
| 162 |
> |
logical, intent(in) :: do_pot, do_stress |
| 163 |
|
|
| 164 |
|
! local Variables |
| 165 |
|
real( kind = dp ) :: drdx, drdy, drdz |
| 166 |
|
real( kind = dp ) :: fx, fy, fz |
| 167 |
|
real( kind = dp ) :: pot_temp, dudr |
| 148 |
– |
real( kind = dp ) :: sigma |
| 149 |
– |
real( kind = dp ) :: sigma2 |
| 168 |
|
real( kind = dp ) :: sigma6 |
| 169 |
|
real( kind = dp ) :: epsilon |
| 152 |
– |
|
| 170 |
|
real( kind = dp ) :: rcut |
| 154 |
– |
real( kind = dp ) :: rcut2 |
| 155 |
– |
real( kind = dp ) :: rcut6 |
| 156 |
– |
real( kind = dp ) :: r2 |
| 171 |
|
real( kind = dp ) :: r6 |
| 158 |
– |
|
| 172 |
|
real( kind = dp ) :: t6 |
| 173 |
|
real( kind = dp ) :: t12 |
| 161 |
– |
real( kind = dp ) :: tp6 |
| 162 |
– |
real( kind = dp ) :: tp12 |
| 174 |
|
real( kind = dp ) :: delta |
| 175 |
|
|
| 176 |
|
! Look up the correct parameters in the mixing matrix |
| 177 |
< |
sigma = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma |
| 178 |
< |
sigma2 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma2 |
| 179 |
< |
sigma6 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma6 |
| 180 |
< |
epsilon = ljMixed(atype1%atype_ident,atype2%atype_ident)%epsilon |
| 177 |
> |
#ifdef IS_MPI |
| 178 |
> |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 179 |
> |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 180 |
> |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 181 |
> |
#else |
| 182 |
> |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 183 |
> |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 184 |
> |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 185 |
> |
#endif |
| 186 |
|
|
| 187 |
< |
call getRcut(rcut,rcut2=rcut2,rcut6=rcut6) |
| 187 |
> |
call getRcut(rcut) |
| 188 |
|
|
| 173 |
– |
r2 = rij * rij |
| 189 |
|
r6 = r2 * r2 * r2 |
| 190 |
|
|
| 191 |
|
t6 = sigma6/ r6 |
| 192 |
|
t12 = t6 * t6 |
| 193 |
< |
|
| 179 |
< |
tp6 = sigma6 / rcut6 |
| 180 |
< |
tp12 = tp6*tp6 |
| 181 |
< |
|
| 182 |
< |
delta = -4.0_DP * epsilon * (tp12 - tp6) |
| 183 |
< |
|
| 193 |
> |
|
| 194 |
|
if (rij.le.rcut) then |
| 195 |
|
|
| 196 |
|
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
| 197 |
|
|
| 198 |
|
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 199 |
|
|
| 200 |
< |
drdx = -dx / rij |
| 201 |
< |
drdy = -dy / rij |
| 202 |
< |
drdz = -dz / rij |
| 200 |
> |
drdx = -d(1) / rij |
| 201 |
> |
drdy = -d(2) / rij |
| 202 |
> |
drdz = -d(3) / rij |
| 203 |
|
|
| 204 |
|
fx = dudr * drdx |
| 205 |
|
fy = dudr * drdy |
| 206 |
|
fz = dudr * drdz |
| 207 |
|
|
| 208 |
|
#ifdef IS_MPI |
| 209 |
< |
pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
| 210 |
< |
pot_Col(atom2) = pot_Col(atom2) + pot_temp*0.5 |
| 209 |
> |
if (do_pot) then |
| 210 |
> |
pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
| 211 |
> |
pot_Col(atom2) = pot_Col(atom2) + pot_temp*0.5 |
| 212 |
> |
endif |
| 213 |
|
|
| 214 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 215 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 220 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 221 |
|
|
| 222 |
|
#else |
| 223 |
< |
pot = pot + pot_temp |
| 223 |
> |
if (do_pot) pot = pot + pot_temp |
| 224 |
|
|
| 225 |
|
f(1,atom1) = f(1,atom1) + fx |
| 226 |
|
f(2,atom1) = f(2,atom1) + fy |
| 231 |
|
f(3,atom2) = f(3,atom2) - fz |
| 232 |
|
#endif |
| 233 |
|
|
| 234 |
< |
if (doStress()) then |
| 235 |
< |
tau_Temp(1) = tau_Temp(1) + fx * dx |
| 236 |
< |
tau_Temp(2) = tau_Temp(2) + fx * dy |
| 237 |
< |
tau_Temp(3) = tau_Temp(3) + fx * dz |
| 238 |
< |
tau_Temp(4) = tau_Temp(4) + fy * dx |
| 239 |
< |
tau_Temp(5) = tau_Temp(5) + fy * dy |
| 240 |
< |
tau_Temp(6) = tau_Temp(6) + fy * dz |
| 241 |
< |
tau_Temp(7) = tau_Temp(7) + fz * dx |
| 242 |
< |
tau_Temp(8) = tau_Temp(8) + fz * dy |
| 243 |
< |
tau_Temp(9) = tau_Temp(9) + fz * dz |
| 234 |
> |
if (do_stress) then |
| 235 |
> |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
| 236 |
> |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
| 237 |
> |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
| 238 |
> |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
| 239 |
> |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
| 240 |
> |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
| 241 |
> |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
| 242 |
> |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
| 243 |
> |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
| 244 |
|
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 245 |
|
endif |
| 246 |
< |
|
| 246 |
> |
|
| 247 |
|
endif |
| 248 |
|
return |
| 249 |
|
end subroutine do_lj_pair |
| 250 |
|
|
| 251 |
|
|
| 252 |
< |
!! Calculates the mixing for sigma or epslon based on character |
| 253 |
< |
!! string for initialzition of mixing array. |
| 252 |
> |
!! Calculates the mixing for sigma or epslon |
| 253 |
> |
|
| 254 |
|
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 255 |
|
character(len=*) :: thisParam |
| 256 |
|
real(kind = dp) :: param1 |
| 257 |
|
real(kind = dp) :: param2 |
| 258 |
|
real(kind = dp ) :: myMixParam |
| 259 |
< |
character(len = getStringLen()) :: thisMixingRule |
| 260 |
< |
integer, optional :: status |
| 261 |
< |
|
| 250 |
< |
!! get the mixing rules from the simulation |
| 251 |
< |
thisMixingRule = returnMixingRules() |
| 259 |
> |
|
| 260 |
> |
integer, optional :: status |
| 261 |
> |
|
| 262 |
|
myMixParam = 0.0_dp |
| 263 |
|
|
| 264 |
|
if (present(status)) status = 0 |
| 265 |
< |
select case (thisMixingRule) |
| 266 |
< |
case ("standard") |
| 265 |
> |
select case (LJ_Mixing_Policy) |
| 266 |
> |
case (LB_Mixing_Rule) |
| 267 |
|
select case (thisParam) |
| 268 |
|
case ("sigma") |
| 269 |
|
myMixParam = 0.5_dp * (param1 + param2) |
| 272 |
|
case default |
| 273 |
|
status = -1 |
| 274 |
|
end select |
| 265 |
– |
case("LJglass") |
| 275 |
|
case default |
| 276 |
|
status = -1 |
| 277 |
|
end select |
