| 107 |
|
real(kind=dp), save :: f1c = 1.0_DP |
| 108 |
|
real(kind=dp), save :: f2c = 0.0_DP |
| 109 |
|
|
| 110 |
< |
#ifdef __IFC |
| 110 |
> |
#if defined(__IFC) || defined(__PGI) |
| 111 |
|
! error function for ifc version > 7. |
| 112 |
|
double precision, external :: derfc |
| 113 |
|
#endif |
| 114 |
|
|
| 115 |
< |
public :: setElectrostaticSummationMethod |
| 115 |
> |
public :: setElectrostaticSumMethod |
| 116 |
|
public :: setScreeningMethod |
| 117 |
|
public :: setElectrostaticCutoffRadius |
| 118 |
|
public :: setDampingAlpha |
| 146 |
|
|
| 147 |
|
contains |
| 148 |
|
|
| 149 |
< |
subroutine setElectrostaticSummationMethod(the_ESM) |
| 149 |
> |
subroutine setElectrostaticSumMethod(the_ESM) |
| 150 |
|
integer, intent(in) :: the_ESM |
| 151 |
|
|
| 152 |
|
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
| 153 |
< |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
| 153 |
> |
call handleError("setElectrostaticSumMethod", "Unsupported Summation Method") |
| 154 |
|
endif |
| 155 |
|
|
| 156 |
|
summationMethod = the_ESM |
| 157 |
|
|
| 158 |
< |
end subroutine setElectrostaticSummationMethod |
| 158 |
> |
end subroutine setElectrostaticSumMethod |
| 159 |
|
|
| 160 |
|
subroutine setScreeningMethod(the_SM) |
| 161 |
|
integer, intent(in) :: the_SM |
| 439 |
|
end subroutine checkSummationMethod |
| 440 |
|
|
| 441 |
|
|
| 442 |
< |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 442 |
> |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
| 443 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 444 |
|
|
| 445 |
|
logical, intent(in) :: do_pot |
| 447 |
|
integer, intent(in) :: atom1, atom2 |
| 448 |
|
integer :: localError |
| 449 |
|
|
| 450 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
| 450 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
| 451 |
|
real(kind=dp), intent(in), dimension(3) :: d |
| 452 |
|
real(kind=dp), intent(inout) :: vpair |
| 453 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 1166 |
|
|
| 1167 |
|
endif |
| 1168 |
|
|
| 1169 |
< |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 1169 |
> |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
| 1170 |
> |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
| 1171 |
|
if (ElectrostaticMap(atid1)%is_Charge) then |
| 1172 |
|
c1 = getCharge(atid1) |
| 1173 |
|
|
