| 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 :: dielect = 0.0_DP |
| 18 |
|
real(kind=dp), save :: pre = 0.0_DP |
| 19 |
+ |
real(kind=dp), save :: pre_rf = 0.0_DP |
| 20 |
+ |
real(kind=dp), save :: ecr3 = 0.0_DP |
| 21 |
+ |
real(kind=dp), save :: b0 = 0.0_DP |
| 22 |
+ |
real(kind=dp), save :: pre_correction = 0.0_DP |
| 23 |
+ |
|
| 24 |
+ |
|
| 25 |
|
logical, save :: haveCutoffs = .false. |
| 26 |
|
logical, save :: haveChargeMap = .false. |
| 27 |
+ |
logical, save :: haveDielectric = .false. |
| 28 |
|
|
| 29 |
|
public::setCutoffsCharge |
| 30 |
|
public::do_charge_pair |
| 31 |
+ |
public::initialize_charge |
| 32 |
|
|
| 33 |
|
type :: ChargeList |
| 34 |
|
real(kind=DP) :: charge = 0.0_DP |
| 37 |
|
type(ChargeList), dimension(:), allocatable :: ChargeMap |
| 38 |
|
|
| 39 |
|
contains |
| 40 |
+ |
|
| 41 |
+ |
subroutine initialize_charge(this_dielect) |
| 42 |
+ |
real(kind=dp), intent(in) :: this_dielect |
| 43 |
|
|
| 44 |
+ |
dielect = this_dielect |
| 45 |
+ |
haveDielectric = .true. |
| 46 |
+ |
|
| 47 |
+ |
! because setCutoffsCharge is called before initialize_charge |
| 48 |
+ |
! we need to call it agin to make sure all of the precalculation |
| 49 |
+ |
! value is correct. for the time being, just a quick hack |
| 50 |
+ |
call setCutoffsCharge(ecr, rt) |
| 51 |
+ |
return |
| 52 |
+ |
end subroutine initialize_charge |
| 53 |
+ |
|
| 54 |
+ |
|
| 55 |
|
subroutine setCutoffsCharge(this_ecr, this_rt) |
| 56 |
|
real(kind=dp), intent(in) :: this_ecr, this_rt |
| 57 |
|
ecr = this_ecr |
| 59 |
|
|
| 60 |
|
! pre converts from fundamental charge to kcal/mol |
| 61 |
|
pre = 332.06508_DP |
| 62 |
< |
|
| 62 |
> |
|
| 63 |
> |
!if (.not.haveDielectric)then |
| 64 |
> |
! write(default_error,*) 'Dielect constant in charge module is not set!' |
| 65 |
> |
!endif |
| 66 |
> |
|
| 67 |
> |
ecr3 = ecr * ecr * ecr |
| 68 |
> |
b0 = 2.0d0*(dielect-1.0d0)/(2.0d0*dielect+1.0d0) |
| 69 |
> |
pre_rf = pre * b0 /(2.0d0* ecr3) |
| 70 |
> |
pre_correction = pre* (1 + 0.5d0 * b0) /ecr |
| 71 |
|
haveCutoffs = .true. |
| 72 |
|
|
| 73 |
|
return |
| 123 |
|
real( kind = dp ) :: pot |
| 124 |
|
real( kind = dp ), dimension(3) :: d |
| 125 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 126 |
+ |
real( kind = dp) :: ecr3, b0 |
| 127 |
+ |
real( kind = dp) :: vcolomb, vrf, vcorrection |
| 128 |
|
|
| 129 |
|
if (.not. haveCutoffs) then |
| 130 |
|
write(default_error,*) 'charge-charge does not have cutoffs set!' |
| 151 |
|
|
| 152 |
|
q1 = ChargeMap(me1)%charge |
| 153 |
|
q2 = ChargeMap(me2)%charge |
| 154 |
< |
|
| 154 |
> |
|
| 155 |
|
if (rij.le.ecr) then |
| 156 |
|
|
| 157 |
|
if (rij.lt.rt) then |
| 162 |
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3) |
| 163 |
|
endif |
| 164 |
|
|
| 165 |
< |
vterm = pre * q1 * q2 / rij |
| 165 |
> |
vcolomb = pre * q1 * q2 /rij |
| 166 |
> |
vrf = pre_rf * q1 * q2 * r2 |
| 167 |
> |
vcorrection = pre_correction * q1 * q2 |
| 168 |
> |
|
| 169 |
> |
vterm = vcolomb + vrf - vcorrection |
| 170 |
> |
!dudr = vterm * ( dtdr - taper / rij ) |
| 171 |
> |
|
| 172 |
> |
dudr = vterm * dtdr - taper*(vcolomb/rij + 2.0d0 * vrf * taper/rij) |
| 173 |
|
|
| 134 |
– |
!!if(rij .le. 1.5) then |
| 135 |
– |
!! write(*,*) atom1, atom2, q1, q2, rij, vterm |
| 136 |
– |
!!endif |
| 137 |
– |
|
| 138 |
– |
dudr = vterm * ( dtdr - taper / rij ) |
| 139 |
– |
|
| 174 |
|
drdx = d(1) / rij |
| 175 |
|
drdy = d(2) / rij |
| 176 |
|
drdz = d(3) / rij |
| 231 |
|
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 232 |
|
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 233 |
|
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 200 |
– |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
| 234 |
|
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 235 |
|
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 236 |
|
|
