| 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 |
|
|
