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 1.3 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 1.5 2003-03-12 14:55:29 chuckv Exp $, $Date: 2003-03-12 14:55:29 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
6 |
|
|
7 |
|
|
8 |
|
|
11 |
|
use definitions |
12 |
|
use forceGlobals |
13 |
|
use atype_typedefs |
14 |
< |
use generic_atypes |
14 |
> |
use vector_class |
15 |
|
#ifdef IS_MPI |
16 |
|
use mpiSimulation |
17 |
|
#endif |
31 |
|
real ( kind = dp ) :: epsilon = 0.0_dp |
32 |
|
!! Lennard-Jones Sigma |
33 |
|
real ( kind = dp ) :: sigma = 0.0_dp |
34 |
– |
!! Lennard-Jones Sigma Squared |
35 |
– |
real ( kind = dp ) :: sigma2 = 0.0_dp |
34 |
|
!! Lennard-Jones Sigma to sixth |
35 |
|
real ( kind = dp ) :: sigma6 = 0.0_dp |
36 |
+ |
!! |
37 |
+ |
real ( kind = dp ) :: tp6 |
38 |
+ |
real ( kind = dp ) :: tp12 |
39 |
+ |
|
40 |
+ |
real ( kind = dp ) :: delta = 0.0_dp |
41 |
+ |
|
42 |
|
end type lj_mixed_params |
43 |
|
|
44 |
|
type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
45 |
|
|
46 |
|
contains |
47 |
|
|
48 |
< |
subroutine init_ljFF(ListHead,status) |
45 |
< |
type (atype),pointer :: ListHead |
46 |
< |
integer :: nTypes |
48 |
> |
subroutine init_ljFF(status) |
49 |
|
integer, intent(out) :: status |
48 |
– |
|
50 |
|
integer :: myStatus |
51 |
|
|
52 |
|
status = 0 |
53 |
< |
call createMixingList(ListHead,myStatus) |
53 |
> |
call createMixingList(myStatus) |
54 |
|
if (myStatus /= 0) then |
55 |
|
status = -1 |
56 |
|
return |
58 |
|
|
59 |
|
end subroutine init_ljFF |
60 |
|
|
61 |
< |
subroutine createMixingList(ListHead,status) |
62 |
< |
type (atype), pointer :: ListHead |
62 |
< |
integer :: listSize |
61 |
> |
subroutine createMixingList(status) |
62 |
> |
integer :: nAtypes |
63 |
|
integer :: status |
64 |
|
integer :: i |
65 |
|
integer :: j |
66 |
< |
type (atype), pointer :: tmpPtr_i => null() |
67 |
< |
type (atype), pointer :: tmpPtr_j => null() |
66 |
> |
real ( kind = dp ) :: mySigma_i,mySigma_j |
67 |
> |
real ( kind = dp ) :: myEpsilon_i,myEpsilon_j |
68 |
> |
real ( kind = dp ) :: rcut, rcut6 |
69 |
|
status = 0 |
70 |
|
|
71 |
< |
listSize = get_this_ListLen(ListHead) |
71 |
> |
nAtypes = getSize(atype) |
72 |
|
if (listSize == 0) then |
73 |
|
status = -1 |
74 |
|
return |
81 |
|
status = -1 |
82 |
|
return |
83 |
|
end if |
84 |
< |
|
85 |
< |
|
86 |
< |
|
87 |
< |
tmpPtr_i => ListHead |
88 |
< |
tmpPtr_j => tmpPtr_i%next |
88 |
< |
do while (associated(tmpPtr_i)) |
89 |
< |
i = i + 1 |
84 |
> |
call getRcut(rcut, rcut6=rcut6) |
85 |
> |
do i = 1, nAtypes |
86 |
> |
|
87 |
> |
call getElementProperty(atypes,i,"lj_epsilon",myEpsilon_i) |
88 |
> |
call getElementProperty(atypes,i,"lj_sigma", mySigma_i) |
89 |
|
! do self mixing rule |
90 |
< |
ljMixed(i,i)%sigma = tmpPtr_i%lj_sigma |
90 |
> |
ljMixed(i,i)%sigma = mySigma_i |
91 |
|
|
93 |
– |
ljMixed(i,i)%sigma2 = (ljMixed(i,i)%sigma) ** 2 |
94 |
– |
|
92 |
|
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
93 |
< |
ljMixed(i,i)%epsilon = tmpPtr_i%lj_epsilon |
94 |
< |
|
95 |
< |
j = i + 1 |
96 |
< |
do while (associated(tmpPtr_j)) |
93 |
> |
ljMixed(i,i)%tp6 = ljMixed(i,i)%sigma6/rcut6 |
94 |
> |
|
95 |
> |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
96 |
> |
|
97 |
> |
ljMixed(i,i)%epsilon = myEpsilon_i |
98 |
> |
|
99 |
> |
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
100 |
> |
(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
101 |
> |
|
102 |
> |
do j = i + 1, nAtypes |
103 |
> |
call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j) |
104 |
> |
call getElementProperty(atypes,j,"lj_sigma", mySigma_j) |
105 |
|
|
106 |
|
ljMixed(i,j)%sigma = & |
107 |
< |
calcLJMix("sigma",tmpPtr_i%lj_sigma, & |
108 |
< |
tmpPtr_j%lj_sigma) |
107 |
> |
calcLJMix("sigma",mySigma_i, & |
108 |
> |
mySigma_j) |
109 |
|
|
105 |
– |
ljMixed(i,j)%sigma2 = & |
106 |
– |
(ljMixed(i,j)%sigma)**2 |
107 |
– |
|
110 |
|
ljMixed(i,j)%sigma6 = & |
111 |
|
(ljMixed(i,j)%sigma)**6 |
112 |
|
|
113 |
+ |
|
114 |
+ |
ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
115 |
+ |
|
116 |
+ |
ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
117 |
+ |
|
118 |
+ |
|
119 |
|
ljMixed(i,j)%epsilon = & |
120 |
< |
calcLJMix("epsilon",tmpPtr_i%lj_epsilon, & |
121 |
< |
tmpPtr_j%lj_epsilon) |
122 |
< |
ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
123 |
< |
ljMixed(j,i)%sigma2 = ljMixed(i,j)%sigma2 |
120 |
> |
calcLJMix("epsilon",myEpsilon_i, & |
121 |
> |
myEpsilon_j) |
122 |
> |
|
123 |
> |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
124 |
> |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
125 |
> |
|
126 |
> |
|
127 |
> |
ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
128 |
|
ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
129 |
+ |
ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
130 |
+ |
ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
131 |
|
ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
132 |
+ |
ljMixed(j,i)%delta = ljMixed(i,j)%delta |
133 |
|
|
119 |
– |
|
120 |
– |
tmpPtr_j => tmpPtr_j%next |
121 |
– |
j = j + 1 |
134 |
|
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 |
– |
|
135 |
|
end do |
136 |
+ |
|
137 |
|
|
138 |
|
end subroutine createMixingList |
139 |
|
|
140 |
|
|
141 |
< |
subroutine do_lj_pair(atom1, atom2, atype1, atype2, dx, dy, dz, rij, & |
135 |
< |
pot, f) |
141 |
> |
subroutine do_lj_pair(atom1, atom2, d, rij, pot, f) |
142 |
|
|
143 |
|
integer, intent(in) :: atom1, atom2 |
144 |
< |
real( kind = dp ), intent(in) :: dx, dy, dz, rij |
144 |
> |
real( kind = dp ), intent(in) :: rij |
145 |
|
real( kind = dp ) :: pot |
146 |
|
real( kind = dp ), dimension(3, getNlocal()) :: f |
147 |
< |
type (atype), pointer :: atype1 |
142 |
< |
type (atype), pointer :: atype2 |
147 |
> |
real( kind = dp ), intent(in), dimension(3) :: d |
148 |
|
|
149 |
|
! local Variables |
150 |
|
real( kind = dp ) :: drdx, drdy, drdz |
168 |
|
real( kind = dp ) :: delta |
169 |
|
|
170 |
|
! Look up the correct parameters in the mixing matrix |
171 |
< |
sigma = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma |
172 |
< |
sigma2 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma2 |
173 |
< |
sigma6 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma6 |
174 |
< |
epsilon = ljMixed(atype1%atype_ident,atype2%atype_ident)%epsilon |
171 |
> |
#ifdef IS_MPI |
172 |
> |
sigma = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma |
173 |
> |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
174 |
> |
tp6 = ljMixed(atid_Row(atom1),atid_col(atom2))%tp6 |
175 |
> |
tp12 = ljMixed(atid_Row(atom1),atid_Col(atom2))%tp12 |
176 |
> |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
177 |
> |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
178 |
> |
#else |
179 |
> |
sigma = ljMixed(atid(atom1),atid(atom2))%sigma |
180 |
> |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
181 |
> |
tp6 = ljMixed(atid(atom1),atid(atom2))%tp6 |
182 |
> |
tp12 = ljMixed(atid(atom1),atid(atom2))%tp12 |
183 |
> |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
184 |
> |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
185 |
> |
#endif |
186 |
> |
|
187 |
|
|
188 |
< |
call getRcut(rcut,rcut2=rcut2,rcut6=rcut6) |
188 |
> |
call getRcut(rcut) |
189 |
|
|
190 |
|
r2 = rij * rij |
191 |
|
r6 = r2 * r2 * r2 |
192 |
|
|
193 |
|
t6 = sigma6/ r6 |
194 |
|
t12 = t6 * t6 |
195 |
< |
|
179 |
< |
tp6 = sigma6 / rcut6 |
180 |
< |
tp12 = tp6*tp6 |
181 |
< |
|
182 |
< |
delta = -4.0_DP * epsilon * (tp12 - tp6) |
183 |
< |
|
195 |
> |
|
196 |
|
if (rij.le.rcut) then |
197 |
|
|
198 |
|
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
199 |
|
|
200 |
|
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
201 |
|
|
202 |
< |
drdx = -dx / rij |
203 |
< |
drdy = -dy / rij |
204 |
< |
drdz = -dz / rij |
202 |
> |
drdx = -d(1) / rij |
203 |
> |
drdy = -d(2) / rij |
204 |
> |
drdz = -d(3) / rij |
205 |
|
|
206 |
|
fx = dudr * drdx |
207 |
|
fy = dudr * drdy |
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 |
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 |
|
|