| 1 |
gezelter |
2301 |
subroutine setElectrostaticSummationMethod(the_ESM) |
| 2 |
|
|
use electrostatic_module, ONLY : module_setESM => setElectrostaticSummationMethod |
| 3 |
|
|
integer,intent(inout) :: the_ESM |
| 4 |
|
|
call module_setESM(the_ESM) |
| 5 |
|
|
end subroutine setElectrostaticSummationMethod |
| 6 |
|
|
|
| 7 |
|
|
subroutine setElectrostaticCutoffRadius(the_rcut) |
| 8 |
|
|
use electrostatic_module, ONLY : module_setECR => setElectrostaticCutoffRadius |
| 9 |
chrisfen |
2303 |
use definitions, ONLY : dp |
| 10 |
gezelter |
2301 |
real(kind=dp), intent(inout) :: the_rcut |
| 11 |
|
|
call module_setECR(the_rcut) |
| 12 |
|
|
end subroutine setElectrostaticCutoffRadius |
| 13 |
|
|
|
| 14 |
|
|
subroutine setDampedWolfAlpha(the_alpha) |
| 15 |
|
|
use electrostatic_module, ONLY : module_setDWA => setDampedWolfAlpha |
| 16 |
chrisfen |
2303 |
use definitions, ONLY : dp |
| 17 |
|
|
real(kind=dp),intent(inout) :: the_alpha |
| 18 |
gezelter |
2301 |
call module_setDWA(the_alpha) |
| 19 |
|
|
end subroutine setDampedWolfAlpha |
| 20 |
|
|
|
| 21 |
|
|
subroutine setReactionFieldDielectric(the_dielectric) |
| 22 |
|
|
use electrostatic_module, ONLY : module_setRFD => setReactionFieldDielectric |
| 23 |
chrisfen |
2303 |
use definitions, ONLY : dp |
| 24 |
|
|
real(kind=dp),intent(inout) :: the_dielectric |
| 25 |
gezelter |
2301 |
call module_setRFD(the_dielectric) |
| 26 |
|
|
end subroutine setReactionFieldDielectric |
| 27 |
|
|
|
| 28 |
gezelter |
2095 |
subroutine newElectrostaticType(atp, status) |
| 29 |
gezelter |
2204 |
|
| 30 |
gezelter |
2095 |
use electrostatic_module, ONLY : module_newElectrostaticType => newElectrostaticType |
| 31 |
gezelter |
2204 |
|
| 32 |
gezelter |
2095 |
#define __FORTRAN90 |
| 33 |
|
|
#include "types/AtomTypeProperties.h" |
| 34 |
gezelter |
2204 |
|
| 35 |
gezelter |
2095 |
type(AtomTypeProperties), intent(in) :: atp |
| 36 |
|
|
integer, intent(inout) :: status |
| 37 |
|
|
|
| 38 |
|
|
integer :: ident |
| 39 |
|
|
logical :: is_Electrostatic, is_Charge, is_Dipole |
| 40 |
chrisfen |
2229 |
logical :: is_SplitDipole, is_Quadrupole, is_Tap |
| 41 |
gezelter |
2095 |
|
| 42 |
|
|
ident = atp%ident |
| 43 |
|
|
is_Electrostatic = ((atp%is_Charge .ne. 0) .or. & |
| 44 |
|
|
(atp%is_Dipole .ne. 0)) .or. & |
| 45 |
|
|
(atp%is_Quadrupole .ne. 0) |
| 46 |
|
|
is_Charge = (atp%is_Charge .ne. 0) |
| 47 |
|
|
is_Dipole = (atp%is_Dipole .ne. 0) |
| 48 |
|
|
is_SplitDipole = (atp%is_SplitDipole .ne. 0) |
| 49 |
|
|
is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
| 50 |
chrisfen |
2229 |
is_Tap = (atp%is_StickyPower .ne. 0) |
| 51 |
gezelter |
2204 |
|
| 52 |
gezelter |
2095 |
call module_newElectrostaticType(ident, is_Charge, is_Dipole, & |
| 53 |
chrisfen |
2229 |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 54 |
gezelter |
2204 |
|
| 55 |
gezelter |
2095 |
end subroutine newElectrostaticType |
| 56 |
|
|
|
| 57 |
|
|
subroutine setCharge(ident, charge, status) |
| 58 |
|
|
|
| 59 |
|
|
use electrostatic_module, ONLY : module_setCharge => setCharge |
| 60 |
|
|
|
| 61 |
|
|
integer, parameter :: DP = selected_real_kind(15) |
| 62 |
|
|
integer,intent(inout) :: ident |
| 63 |
|
|
real(kind=dp),intent(inout) :: charge |
| 64 |
|
|
integer,intent(inout) :: status |
| 65 |
gezelter |
2204 |
|
| 66 |
gezelter |
2095 |
call module_setCharge(ident, charge, status) |
| 67 |
gezelter |
2204 |
|
| 68 |
gezelter |
2095 |
end subroutine setCharge |
| 69 |
|
|
|
| 70 |
|
|
subroutine setDipoleMoment(ident, dipole_moment, status) |
| 71 |
|
|
|
| 72 |
|
|
use electrostatic_module, ONLY : module_setDipoleMoment => setDipoleMoment |
| 73 |
|
|
|
| 74 |
|
|
integer, parameter :: DP = selected_real_kind(15) |
| 75 |
|
|
integer,intent(inout) :: ident |
| 76 |
|
|
real(kind=dp),intent(inout) :: dipole_moment |
| 77 |
|
|
integer,intent(inout) :: status |
| 78 |
gezelter |
2204 |
|
| 79 |
gezelter |
2095 |
call module_setDipoleMoment(ident, dipole_moment, status) |
| 80 |
gezelter |
2204 |
|
| 81 |
gezelter |
2095 |
end subroutine setDipoleMoment |
| 82 |
|
|
|
| 83 |
|
|
subroutine setSplitDipoleDistance(ident, split_dipole_distance, status) |
| 84 |
|
|
|
| 85 |
|
|
use electrostatic_module, ONLY : module_setSplitDipoleDistance => setSplitDipoleDistance |
| 86 |
|
|
|
| 87 |
|
|
integer, parameter :: DP = selected_real_kind(15) |
| 88 |
|
|
integer,intent(inout) :: ident |
| 89 |
|
|
real(kind=dp),intent(inout) :: split_dipole_distance |
| 90 |
|
|
integer,intent(inout) :: status |
| 91 |
gezelter |
2204 |
|
| 92 |
gezelter |
2095 |
call module_setSplitDipoleDistance(ident, split_dipole_distance, status) |
| 93 |
gezelter |
2204 |
|
| 94 |
gezelter |
2095 |
end subroutine setSplitDipoleDistance |
| 95 |
|
|
|
| 96 |
|
|
subroutine setQuadrupoleMoments(ident, quadrupole_moments, status) |
| 97 |
gezelter |
2204 |
|
| 98 |
gezelter |
2095 |
use electrostatic_module, ONLY : module_setQuadrupoleMoments => setQuadrupoleMoments |
| 99 |
gezelter |
2204 |
|
| 100 |
gezelter |
2095 |
integer, parameter :: DP = selected_real_kind(15) |
| 101 |
|
|
integer,intent(inout) :: ident |
| 102 |
|
|
real(kind=dp),intent(inout),dimension(3) :: quadrupole_moments |
| 103 |
|
|
integer,intent(inout) :: status |
| 104 |
gezelter |
2204 |
|
| 105 |
gezelter |
2095 |
call module_setQuadrupoleMoments(ident, quadrupole_moments, status) |
| 106 |
gezelter |
2204 |
|
| 107 |
gezelter |
2095 |
end subroutine setQuadrupoleMoments |
| 108 |
chuckv |
2189 |
|
| 109 |
|
|
subroutine destroyElectrostaticTypes() |
| 110 |
chuckv |
2194 |
use electrostatic_module, ONLY: m_destroyElectrostaticTypes =>destroyElectrostaticTypes |
| 111 |
chuckv |
2189 |
|
| 112 |
chuckv |
2194 |
call m_destroyElectrostaticTypes() |
| 113 |
chuckv |
2189 |
|
| 114 |
|
|
end subroutine destroyElectrostaticTypes |
