| 78 |
|
|
| 79 |
|
real(kind=dp), parameter :: zero = 0.0_dp |
| 80 |
|
|
| 81 |
+ |
!! conversions for the simulation box dipole moment |
| 82 |
+ |
real(kind=dp), parameter :: chargeToC = 1.60217733e-19_dp |
| 83 |
+ |
real(kind=dp), parameter :: angstromToM = 1.0e-10_dp |
| 84 |
+ |
real(kind=dp), parameter :: debyeToCm = 3.33564095198e-30_dp |
| 85 |
+ |
|
| 86 |
|
!! number of points for electrostatic splines |
| 87 |
|
integer, parameter :: np = 100 |
| 88 |
|
|
| 154 |
|
public :: destroyElectrostaticTypes |
| 155 |
|
public :: self_self |
| 156 |
|
public :: rf_self_excludes |
| 157 |
< |
|
| 157 |
> |
public :: accumulate_box_dipole |
| 158 |
|
|
| 159 |
|
type :: Electrostatic |
| 160 |
|
integer :: c_ident |
| 1455 |
|
|
| 1456 |
|
return |
| 1457 |
|
end subroutine rf_self_excludes |
| 1458 |
+ |
|
| 1459 |
+ |
subroutine accumulate_box_dipole(atom1, eFrame, d, pChg, nChg, pChgPos, & |
| 1460 |
+ |
nChgPos, dipVec, pChgCount, nChgCount) |
| 1461 |
+ |
integer, intent(in) :: atom1 |
| 1462 |
+ |
logical :: i_is_Charge |
| 1463 |
+ |
logical :: i_is_Dipole |
| 1464 |
+ |
integer :: atid1 |
| 1465 |
+ |
integer :: pChgCount |
| 1466 |
+ |
integer :: nChgCount |
| 1467 |
+ |
real(kind=dp), intent(in), dimension(3) :: d |
| 1468 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1469 |
+ |
real(kind=dp) :: pChg |
| 1470 |
+ |
real(kind=dp) :: nChg |
| 1471 |
+ |
real(kind=dp), dimension(3) :: pChgPos |
| 1472 |
+ |
real(kind=dp), dimension(3) :: nChgPos |
| 1473 |
+ |
real(kind=dp), dimension(3) :: dipVec |
| 1474 |
+ |
real(kind=dp), dimension(3) :: uz_i |
| 1475 |
+ |
real(kind=dp), dimension(3) :: pos |
| 1476 |
+ |
real(kind=dp) :: q_i, mu_i |
| 1477 |
+ |
real(kind=dp) :: pref, preVal |
| 1478 |
|
|
| 1479 |
+ |
if (.not.summationMethodChecked) then |
| 1480 |
+ |
call checkSummationMethod() |
| 1481 |
+ |
endif |
| 1482 |
+ |
|
| 1483 |
+ |
! this is a local only array, so we use the local atom type id's: |
| 1484 |
+ |
atid1 = atid(atom1) |
| 1485 |
+ |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
| 1486 |
+ |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
| 1487 |
+ |
|
| 1488 |
+ |
if (i_is_Charge) then |
| 1489 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
| 1490 |
+ |
! convert to the proper units |
| 1491 |
+ |
q_i = q_i * chargeToC |
| 1492 |
+ |
pos = d * angstromToM |
| 1493 |
+ |
|
| 1494 |
+ |
if (q_i.le.0.0_dp) then |
| 1495 |
+ |
nChg = nChg - q_i |
| 1496 |
+ |
nChgPos(1) = nChgPos(1) + pos(1) |
| 1497 |
+ |
nChgPos(2) = nChgPos(2) + pos(2) |
| 1498 |
+ |
nChgPos(3) = nChgPos(3) + pos(3) |
| 1499 |
+ |
nChgCount = nChgCount + 1 |
| 1500 |
+ |
|
| 1501 |
+ |
else |
| 1502 |
+ |
pChg = pChg + q_i |
| 1503 |
+ |
pChgPos(1) = pChgPos(1) + pos(1) |
| 1504 |
+ |
pChgPos(2) = pChgPos(2) + pos(2) |
| 1505 |
+ |
pChgPos(3) = pChgPos(3) + pos(3) |
| 1506 |
+ |
pChgCount = pChgCount + 1 |
| 1507 |
+ |
|
| 1508 |
+ |
endif |
| 1509 |
+ |
|
| 1510 |
+ |
endif |
| 1511 |
+ |
|
| 1512 |
+ |
if (i_is_Dipole) then |
| 1513 |
+ |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
| 1514 |
+ |
uz_i(1) = eFrame(3,atom1) |
| 1515 |
+ |
uz_i(2) = eFrame(6,atom1) |
| 1516 |
+ |
uz_i(3) = eFrame(9,atom1) |
| 1517 |
+ |
! convert to the proper units |
| 1518 |
+ |
mu_i = mu_i * debyeToCm |
| 1519 |
+ |
|
| 1520 |
+ |
dipVec(1) = dipVec(1) + uz_i(1)*mu_i |
| 1521 |
+ |
dipVec(2) = dipVec(2) + uz_i(2)*mu_i |
| 1522 |
+ |
dipVec(3) = dipVec(3) + uz_i(3)*mu_i |
| 1523 |
+ |
|
| 1524 |
+ |
endif |
| 1525 |
+ |
|
| 1526 |
+ |
return |
| 1527 |
+ |
end subroutine accumulate_box_dipole |
| 1528 |
+ |
|
| 1529 |
|
end module electrostatic_module |
