| 54 |
|
|
| 55 |
|
PRIVATE |
| 56 |
|
|
| 57 |
+ |
#define __FORTRAN90 |
| 58 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 59 |
+ |
|
| 60 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
| 61 |
|
!! all were computed assuming distances are measured in angstroms |
| 62 |
|
!! Charge-Charge, assuming charges are measured in electrons |
| 71 |
|
!! This unit is also known affectionately as an esu centi-barn. |
| 72 |
|
real(kind=dp), parameter :: pre14 = 69.13373_dp |
| 73 |
|
|
| 74 |
+ |
!! variables to handle different summation methods for long-range electrostatics: |
| 75 |
+ |
integer, save :: summationMethod = NONE |
| 76 |
+ |
logical, save :: summationMethodChecked = .false. |
| 77 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
| 78 |
+ |
logical, save :: haveDefaultCutoff = .false. |
| 79 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
| 80 |
+ |
logical, save :: haveDampingAlpha = .false. |
| 81 |
+ |
real(kind=DP), save :: dielectric = 0.0_DP |
| 82 |
+ |
logical, save :: haveDielectric = .false. |
| 83 |
+ |
real(kind=DP), save :: constERFC = 0.0_DP |
| 84 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
| 85 |
+ |
logical, save :: haveDWAconstants = .false. |
| 86 |
+ |
|
| 87 |
+ |
|
| 88 |
+ |
public :: setElectrostaticSummationMethod |
| 89 |
+ |
public :: setElectrostaticCutoffRadius |
| 90 |
+ |
public :: setDampedWolfAlpha |
| 91 |
+ |
public :: setReactionFieldDielectric |
| 92 |
|
public :: newElectrostaticType |
| 93 |
|
public :: setCharge |
| 94 |
|
public :: setDipoleMoment |
| 117 |
|
|
| 118 |
|
contains |
| 119 |
|
|
| 120 |
+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
| 121 |
+ |
|
| 122 |
+ |
integer, intent(in) :: the_ESM |
| 123 |
+ |
|
| 124 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
| 125 |
+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
| 126 |
+ |
endif |
| 127 |
+ |
|
| 128 |
+ |
end subroutine setElectrostaticSummationMethod |
| 129 |
+ |
|
| 130 |
+ |
subroutine setElectrostaticCutoffRadius(thisRcut) |
| 131 |
+ |
real(kind=dp), intent(in) :: thisRcut |
| 132 |
+ |
defaultCutoff = thisRcut |
| 133 |
+ |
haveDefaultCutoff = .true. |
| 134 |
+ |
end subroutine setElectrostaticCutoffRadius |
| 135 |
+ |
|
| 136 |
+ |
subroutine setDampedWolfAlpha(thisAlpha) |
| 137 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
| 138 |
+ |
dampingAlpha = thisAlpha |
| 139 |
+ |
haveDampingAlpha = .true. |
| 140 |
+ |
end subroutine setDampedWolfAlpha |
| 141 |
+ |
|
| 142 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
| 143 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
| 144 |
+ |
dielectric = thisDielectric |
| 145 |
+ |
haveDielectric = .true. |
| 146 |
+ |
end subroutine setReactionFieldDielectric |
| 147 |
+ |
|
| 148 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
| 149 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 150 |
|
|
| 354 |
|
|
| 355 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
| 356 |
|
end function getDipoleMoment |
| 357 |
+ |
|
| 358 |
+ |
subroutine checkSummationMethod() |
| 359 |
+ |
|
| 360 |
+ |
if (summationMethod .eq. DAMPED_WOLF) then |
| 361 |
+ |
if (.not.haveDWAconstants) then |
| 362 |
+ |
|
| 363 |
+ |
if (.not.haveDampingAlpha) then |
| 364 |
+ |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
| 365 |
+ |
endif |
| 366 |
+ |
|
| 367 |
+ |
if (.not.haveDefaultCutoff) then |
| 368 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 369 |
+ |
endif |
| 370 |
+ |
|
| 371 |
+ |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
| 372 |
+ |
constERFC = erfc(dampingAlpha*defaultCutoff) |
| 373 |
+ |
|
| 374 |
+ |
haveDWAconstants = .true. |
| 375 |
+ |
endif |
| 376 |
+ |
endif |
| 377 |
+ |
|
| 378 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
| 379 |
+ |
if (.not.haveDielectric) then |
| 380 |
+ |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
| 381 |
+ |
endif |
| 382 |
+ |
endif |
| 383 |
+ |
|
| 384 |
+ |
summationMethodChecked = .true. |
| 385 |
+ |
end subroutine checkSummationMethod |
| 386 |
|
|
| 387 |
+ |
|
| 388 |
+ |
|
| 389 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 390 |
|
vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
| 391 |
|
|
| 433 |
|
return |
| 434 |
|
end if |
| 435 |
|
|
| 436 |
+ |
if (.not.summationMethodChecked) then |
| 437 |
+ |
call checkSummationMethod() |
| 438 |
+ |
endif |
| 439 |
+ |
|
| 440 |
+ |
|
| 441 |
|
#ifdef IS_MPI |
| 442 |
|
me1 = atid_Row(atom1) |
| 443 |
|
me2 = atid_Col(atom2) |
