| 1 |
gezelter |
411 |
subroutine newElectrostaticType(atp, status) |
| 2 |
|
|
|
| 3 |
|
|
use electrostatic_module, ONLY : module_newElectrostaticType => newElectrostaticType |
| 4 |
|
|
|
| 5 |
|
|
#define __FORTRAN90 |
| 6 |
|
|
#include "types/AtomTypeProperties.h" |
| 7 |
|
|
|
| 8 |
|
|
type(AtomTypeProperties), intent(in) :: atp |
| 9 |
|
|
integer, intent(inout) :: status |
| 10 |
|
|
|
| 11 |
|
|
integer :: ident |
| 12 |
|
|
logical :: is_Electrostatic, is_Charge, is_Dipole |
| 13 |
|
|
logical :: is_SplitDipole, is_Quadrupole |
| 14 |
|
|
|
| 15 |
|
|
ident = atp%ident |
| 16 |
|
|
is_Electrostatic = ((atp%is_Charge .ne. 0) .or. & |
| 17 |
|
|
(atp%is_Dipole .ne. 0)) .or. & |
| 18 |
|
|
(atp%is_Quadrupole .ne. 0) |
| 19 |
|
|
is_Charge = (atp%is_Charge .ne. 0) |
| 20 |
|
|
is_Dipole = (atp%is_Dipole .ne. 0) |
| 21 |
|
|
is_SplitDipole = (atp%is_SplitDipole .ne. 0) |
| 22 |
|
|
is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
| 23 |
|
|
|
| 24 |
|
|
call module_newElectrostaticType(ident, is_Charge, is_Dipole, & |
| 25 |
|
|
is_SplitDipole, is_Quadrupole, status) |
| 26 |
|
|
|
| 27 |
|
|
end subroutine newElectrostaticType |
| 28 |
|
|
|
| 29 |
|
|
subroutine setCharge(ident, charge, status) |
| 30 |
|
|
|
| 31 |
|
|
use electrostatic_module, ONLY : module_setCharge => setCharge |
| 32 |
|
|
|
| 33 |
|
|
integer, parameter :: DP = selected_real_kind(15) |
| 34 |
|
|
integer,intent(inout) :: ident |
| 35 |
|
|
real(kind=dp),intent(inout) :: charge |
| 36 |
|
|
integer,intent(inout) :: status |
| 37 |
|
|
|
| 38 |
|
|
call module_setCharge(ident, charge, status) |
| 39 |
|
|
|
| 40 |
|
|
end subroutine setCharge |
| 41 |
|
|
|
| 42 |
|
|
subroutine setDipoleMoment(ident, dipole_moment, status) |
| 43 |
|
|
|
| 44 |
|
|
use electrostatic_module, ONLY : module_setDipoleMoment => setDipoleMoment |
| 45 |
|
|
|
| 46 |
|
|
integer, parameter :: DP = selected_real_kind(15) |
| 47 |
|
|
integer,intent(inout) :: ident |
| 48 |
|
|
real(kind=dp),intent(inout) :: dipole_moment |
| 49 |
|
|
integer,intent(inout) :: status |
| 50 |
|
|
|
| 51 |
|
|
call module_setDipoleMoment(ident, dipole_moment, status) |
| 52 |
|
|
|
| 53 |
|
|
end subroutine setDipoleMoment |
| 54 |
|
|
|
| 55 |
|
|
subroutine setSplitDipoleDistance(ident, split_dipole_distance, status) |
| 56 |
|
|
|
| 57 |
|
|
use electrostatic_module, ONLY : module_setSplitDipoleDistance => setSplitDipoleDistance |
| 58 |
|
|
|
| 59 |
|
|
integer, parameter :: DP = selected_real_kind(15) |
| 60 |
|
|
integer,intent(inout) :: ident |
| 61 |
|
|
real(kind=dp),intent(inout) :: split_dipole_distance |
| 62 |
|
|
integer,intent(inout) :: status |
| 63 |
|
|
|
| 64 |
|
|
call module_setSplitDipoleDistance(ident, split_dipole_distance, status) |
| 65 |
|
|
|
| 66 |
|
|
end subroutine setSplitDipoleDistance |
| 67 |
|
|
|
| 68 |
|
|
subroutine setQuadrupoleMoments(ident, quadrupole_moments, status) |
| 69 |
|
|
|
| 70 |
|
|
use electrostatic_module, ONLY : module_setQuadrupoleMoments => setQuadrupoleMoments |
| 71 |
|
|
|
| 72 |
|
|
integer, parameter :: DP = selected_real_kind(15) |
| 73 |
|
|
integer,intent(inout) :: ident |
| 74 |
|
|
real(kind=dp),intent(inout),dimension(3) :: quadrupole_moments |
| 75 |
|
|
integer,intent(inout) :: status |
| 76 |
|
|
|
| 77 |
|
|
call module_setQuadrupoleMoments(ident, quadrupole_moments, status) |
| 78 |
|
|
|
| 79 |
|
|
end subroutine setQuadrupoleMoments |
