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 :: pre = 0.0_DP |
18 |
< |
logical, save :: haveCutoffs = .false. |
15 |
> |
|
16 |
> |
real(kind=dp), parameter :: pre = 332.06508_DP |
17 |
|
logical, save :: haveChargeMap = .false. |
18 |
|
|
21 |
– |
public::setCutoffsCharge |
19 |
|
public::do_charge_pair |
20 |
|
|
21 |
|
type :: ChargeList |
25 |
|
type(ChargeList), dimension(:), allocatable :: ChargeMap |
26 |
|
|
27 |
|
contains |
28 |
< |
|
32 |
< |
subroutine setCutoffsCharge(this_ecr, this_rt) |
33 |
< |
real(kind=dp), intent(in) :: this_ecr, this_rt |
34 |
< |
ecr = this_ecr |
35 |
< |
rt = this_rt |
36 |
< |
|
37 |
< |
! pre converts from fundamental charge to kcal/mol |
38 |
< |
pre = 332.06508_DP |
39 |
< |
|
40 |
< |
haveCutoffs = .true. |
41 |
< |
|
42 |
< |
return |
43 |
< |
end subroutine setCutoffsCharge |
44 |
< |
|
28 |
> |
|
29 |
|
subroutine createChargeMap(status) |
30 |
|
integer :: nAtypes |
31 |
|
integer :: status |
60 |
|
haveChargeMap = .true. |
61 |
|
|
62 |
|
end subroutine createChargeMap |
79 |
– |
|
80 |
– |
|
81 |
– |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, pot, f, & |
82 |
– |
do_pot, do_stress) |
63 |
|
|
64 |
+ |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, sw, vpair, & |
65 |
+ |
pot, f, do_pot, do_stress) |
66 |
+ |
|
67 |
|
logical :: do_pot, do_stress |
68 |
|
|
69 |
|
integer atom1, atom2, me1, me2, id1, id2 |
70 |
|
integer :: localError |
71 |
< |
real(kind=dp) :: rij, r2, q1, q2 |
71 |
> |
real(kind=dp) :: rij, r2, q1, q2, sw, vpair |
72 |
|
real(kind=dp) :: drdx, drdy, drdz, dudr, fx, fy, fz |
73 |
< |
real(kind=dp) :: taper, dtdr, vterm |
73 |
> |
real(kind=dp) :: vterm |
74 |
|
|
75 |
|
real( kind = dp ) :: pot |
76 |
|
real( kind = dp ), dimension(3) :: d |
77 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
78 |
|
|
96 |
– |
if (.not. haveCutoffs) then |
97 |
– |
write(default_error,*) 'charge-charge does not have cutoffs set!' |
98 |
– |
return |
99 |
– |
endif |
100 |
– |
|
79 |
|
if (.not.haveChargeMap) then |
80 |
|
localError = 0 |
81 |
|
call createChargeMap(localError) |
93 |
|
me2 = atid(atom2) |
94 |
|
#endif |
95 |
|
|
118 |
– |
|
96 |
|
q1 = ChargeMap(me1)%charge |
97 |
|
q2 = ChargeMap(me2)%charge |
98 |
|
|
99 |
< |
if (rij.le.ecr) then |
123 |
< |
|
124 |
< |
if (rij.lt.rt) then |
125 |
< |
taper = 1.0d0 |
126 |
< |
dtdr = 0.0d0 |
127 |
< |
else |
128 |
< |
taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3) |
129 |
< |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3) |
130 |
< |
endif |
99 |
> |
vterm = pre * q1 * q2 / rij |
100 |
|
|
101 |
< |
vterm = pre * q1 * q2 / rij |
101 |
> |
dudr = -sw * vterm / rij |
102 |
|
|
103 |
< |
!!if(rij .le. 1.5) then |
104 |
< |
!! write(*,*) atom1, atom2, q1, q2, rij, vterm |
105 |
< |
!!endif |
103 |
> |
drdx = d(1) / rij |
104 |
> |
drdy = d(2) / rij |
105 |
> |
drdz = d(3) / rij |
106 |
> |
|
107 |
> |
fx = dudr * drdx |
108 |
> |
fy = dudr * drdy |
109 |
> |
fz = dudr * drdz |
110 |
|
|
111 |
< |
dudr = vterm * ( dtdr - taper / rij ) |
112 |
< |
|
140 |
< |
drdx = d(1) / rij |
141 |
< |
drdy = d(2) / rij |
142 |
< |
drdz = d(3) / rij |
143 |
< |
|
144 |
< |
fx = dudr * drdx |
145 |
< |
fy = dudr * drdy |
146 |
< |
fz = dudr * drdz |
147 |
< |
|
148 |
< |
|
111 |
> |
vpair = vpair + vterm |
112 |
> |
|
113 |
|
#ifdef IS_MPI |
114 |
< |
if (do_pot) then |
115 |
< |
pot_Row(atom1) = pot_Row(atom1) + vterm*taper*0.5 |
116 |
< |
pot_Col(atom2) = pot_Col(atom2) + vterm*taper*0.5 |
117 |
< |
endif |
118 |
< |
|
119 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
120 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
121 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
122 |
< |
|
123 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
124 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
125 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
126 |
< |
|
114 |
> |
if (do_pot) then |
115 |
> |
pot_Row(atom1) = pot_Row(atom1) + sw*vterm*0.5 |
116 |
> |
pot_Col(atom2) = pot_Col(atom2) + sw*vterm*0.5 |
117 |
> |
endif |
118 |
> |
|
119 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
120 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
121 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
122 |
> |
|
123 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
124 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
125 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
126 |
> |
|
127 |
|
#else |
128 |
|
|
129 |
< |
if (do_pot) pot = pot + vterm*taper |
130 |
< |
|
131 |
< |
f(1,atom1) = f(1,atom1) + fx |
132 |
< |
f(2,atom1) = f(2,atom1) + fy |
133 |
< |
f(3,atom1) = f(3,atom1) + fz |
134 |
< |
|
135 |
< |
f(1,atom2) = f(1,atom2) - fx |
136 |
< |
f(2,atom2) = f(2,atom2) - fy |
137 |
< |
f(3,atom2) = f(3,atom2) - fz |
138 |
< |
|
129 |
> |
if (do_pot) pot = pot + sw*vterm |
130 |
> |
|
131 |
> |
f(1,atom1) = f(1,atom1) + fx |
132 |
> |
f(2,atom1) = f(2,atom1) + fy |
133 |
> |
f(3,atom1) = f(3,atom1) + fz |
134 |
> |
|
135 |
> |
f(1,atom2) = f(1,atom2) - fx |
136 |
> |
f(2,atom2) = f(2,atom2) - fy |
137 |
> |
f(3,atom2) = f(3,atom2) - fz |
138 |
> |
|
139 |
|
#endif |
140 |
< |
|
141 |
< |
if (do_stress) then |
142 |
< |
|
140 |
> |
|
141 |
> |
if (do_stress) then |
142 |
> |
|
143 |
|
#ifdef IS_MPI |
144 |
< |
id1 = tagRow(atom1) |
145 |
< |
id2 = tagColumn(atom2) |
144 |
> |
id1 = tagRow(atom1) |
145 |
> |
id2 = tagColumn(atom2) |
146 |
|
#else |
147 |
< |
id1 = atom1 |
148 |
< |
id2 = atom2 |
147 |
> |
id1 = atom1 |
148 |
> |
id2 = atom2 |
149 |
|
#endif |
186 |
– |
|
187 |
– |
|
188 |
– |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
189 |
– |
|
190 |
– |
! because the d vector is the rj - ri vector, and |
191 |
– |
! because fx, fy, fz are the force on atom i, we need a |
192 |
– |
! negative sign here: |
193 |
– |
|
194 |
– |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
195 |
– |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
196 |
– |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
197 |
– |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
198 |
– |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
199 |
– |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
200 |
– |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
201 |
– |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
202 |
– |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
203 |
– |
|
204 |
– |
virial_Temp = virial_Temp + & |
205 |
– |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
206 |
– |
|
207 |
– |
endif |
208 |
– |
endif |
150 |
|
|
151 |
+ |
|
152 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
153 |
+ |
|
154 |
+ |
! because the d vector is the rj - ri vector, and |
155 |
+ |
! because fx, fy, fz are the force on atom i, we need a |
156 |
+ |
! negative sign here: |
157 |
+ |
|
158 |
+ |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
159 |
+ |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
160 |
+ |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
161 |
+ |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
162 |
+ |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
163 |
+ |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
164 |
+ |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
165 |
+ |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
166 |
+ |
|
167 |
+ |
|
168 |
+ |
virial_Temp = virial_Temp + & |
169 |
+ |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
170 |
+ |
|
171 |
+ |
endif |
172 |
|
endif |
173 |
+ |
|
174 |
+ |
|
175 |
|
return |
176 |
|
end subroutine do_charge_pair |
177 |
|
|