40 |
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!! |
41 |
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42 |
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module electrostatic_module |
43 |
< |
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43 |
> |
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44 |
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use force_globals |
45 |
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use definitions |
46 |
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use atype_module |
47 |
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use vector_class |
48 |
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use simulation |
49 |
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use status |
50 |
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use interpolation |
51 |
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#ifdef IS_MPI |
52 |
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use mpiSimulation |
53 |
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#endif |
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PRIVATE |
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58 |
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59 |
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#define __FORTRAN90 |
60 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
61 |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
62 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
63 |
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|
64 |
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|
65 |
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!! these prefactors convert the multipole interactions into kcal / mol |
66 |
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!! all were computed assuming distances are measured in angstroms |
67 |
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!! Charge-Charge, assuming charges are measured in electrons |
68 |
< |
real(kind=dp), parameter :: pre11 = 332.0637778_dp |
68 |
> |
real(kind=dp), parameter :: pre11 = 332.0637778d0 |
69 |
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!! Charge-Dipole, assuming charges are measured in electrons, and |
70 |
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!! dipoles are measured in debyes |
71 |
< |
real(kind=dp), parameter :: pre12 = 69.13373_dp |
71 |
> |
real(kind=dp), parameter :: pre12 = 69.13373d0 |
72 |
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!! Dipole-Dipole, assuming dipoles are measured in debyes |
73 |
< |
real(kind=dp), parameter :: pre22 = 14.39325_dp |
73 |
> |
real(kind=dp), parameter :: pre22 = 14.39325d0 |
74 |
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!! Charge-Quadrupole, assuming charges are measured in electrons, and |
75 |
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!! quadrupoles are measured in 10^-26 esu cm^2 |
76 |
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!! This unit is also known affectionately as an esu centi-barn. |
77 |
< |
real(kind=dp), parameter :: pre14 = 69.13373_dp |
77 |
> |
real(kind=dp), parameter :: pre14 = 69.13373d0 |
78 |
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|
79 |
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!! variables to handle different summation methods for long-range |
80 |
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!! electrostatics: |
81 |
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integer, save :: summationMethod = NONE |
82 |
+ |
integer, save :: screeningMethod = UNDAMPED |
83 |
+ |
logical, save :: summationMethodChecked = .false. |
84 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
85 |
+ |
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
86 |
+ |
logical, save :: haveDefaultCutoff = .false. |
87 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
88 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
89 |
+ |
logical, save :: haveDampingAlpha = .false. |
90 |
+ |
real(kind=DP), save :: dielectric = 1.0_DP |
91 |
+ |
logical, save :: haveDielectric = .false. |
92 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
93 |
+ |
real(kind=dp), save :: rcuti = 0.0_DP |
94 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_DP |
95 |
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real(kind=dp), save :: rcuti3 = 0.0_DP |
96 |
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real(kind=dp), save :: rcuti4 = 0.0_DP |
97 |
+ |
real(kind=dp), save :: alphaPi = 0.0_DP |
98 |
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real(kind=dp), save :: invRootPi = 0.0_DP |
99 |
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real(kind=dp), save :: rrf = 1.0_DP |
100 |
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real(kind=dp), save :: rt = 1.0_DP |
101 |
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real(kind=dp), save :: rrfsq = 1.0_DP |
102 |
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real(kind=dp), save :: preRF = 0.0_DP |
103 |
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real(kind=dp), save :: preRF2 = 0.0_DP |
104 |
+ |
real(kind=dp), save :: f0 = 1.0_DP |
105 |
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real(kind=dp), save :: f1 = 1.0_DP |
106 |
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real(kind=dp), save :: f2 = 0.0_DP |
107 |
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real(kind=dp), save :: f3 = 0.0_DP |
108 |
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real(kind=dp), save :: f4 = 0.0_DP |
109 |
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real(kind=dp), save :: f0c = 1.0_DP |
110 |
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real(kind=dp), save :: f1c = 1.0_DP |
111 |
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real(kind=dp), save :: f2c = 0.0_DP |
112 |
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real(kind=dp), save :: f3c = 0.0_DP |
113 |
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real(kind=dp), save :: f4c = 0.0_DP |
114 |
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|
115 |
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#if defined(__IFC) || defined(__PGI) |
116 |
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! error function for ifc version > 7. |
117 |
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double precision, external :: derfc |
118 |
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#endif |
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|
120 |
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public :: setElectrostaticSummationMethod |
121 |
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public :: setScreeningMethod |
122 |
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public :: setElectrostaticCutoffRadius |
123 |
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public :: setDampingAlpha |
124 |
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public :: setReactionFieldDielectric |
125 |
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public :: buildElectroSplines |
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public :: newElectrostaticType |
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public :: setCharge |
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public :: setDipoleMoment |
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public :: doElectrostaticPair |
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public :: getCharge |
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public :: getDipoleMoment |
134 |
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public :: destroyElectrostaticTypes |
135 |
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public :: self_self |
136 |
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public :: rf_self_excludes |
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|
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|
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type :: Electrostatic |
140 |
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integer :: c_ident |
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logical :: is_Charge = .false. |
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logical :: is_Dipole = .false. |
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logical :: is_SplitDipole = .false. |
144 |
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logical :: is_Quadrupole = .false. |
145 |
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logical :: is_Tap = .false. |
146 |
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real(kind=DP) :: charge = 0.0_DP |
147 |
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real(kind=DP) :: dipole_moment = 0.0_DP |
148 |
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real(kind=DP) :: split_dipole_distance = 0.0_DP |
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type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
153 |
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|
154 |
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logical, save :: hasElectrostaticMap |
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|
156 |
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contains |
157 |
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|
158 |
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subroutine setElectrostaticSummationMethod(the_ESM) |
159 |
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integer, intent(in) :: the_ESM |
160 |
+ |
|
161 |
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if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
162 |
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call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
163 |
+ |
endif |
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|
165 |
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summationMethod = the_ESM |
166 |
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|
167 |
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end subroutine setElectrostaticSummationMethod |
168 |
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|
169 |
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subroutine setScreeningMethod(the_SM) |
170 |
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integer, intent(in) :: the_SM |
171 |
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screeningMethod = the_SM |
172 |
+ |
end subroutine setScreeningMethod |
173 |
+ |
|
174 |
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subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
175 |
+ |
real(kind=dp), intent(in) :: thisRcut |
176 |
+ |
real(kind=dp), intent(in) :: thisRsw |
177 |
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defaultCutoff = thisRcut |
178 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
179 |
+ |
rrf = defaultCutoff |
180 |
+ |
rt = thisRsw |
181 |
+ |
haveDefaultCutoff = .true. |
182 |
+ |
end subroutine setElectrostaticCutoffRadius |
183 |
+ |
|
184 |
+ |
subroutine setDampingAlpha(thisAlpha) |
185 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
186 |
+ |
dampingAlpha = thisAlpha |
187 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
188 |
+ |
haveDampingAlpha = .true. |
189 |
+ |
end subroutine setDampingAlpha |
190 |
+ |
|
191 |
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subroutine setReactionFieldDielectric(thisDielectric) |
192 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
193 |
+ |
dielectric = thisDielectric |
194 |
+ |
haveDielectric = .true. |
195 |
+ |
end subroutine setReactionFieldDielectric |
196 |
+ |
|
197 |
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subroutine buildElectroSplines() |
198 |
+ |
end subroutine buildElectroSplines |
199 |
+ |
|
200 |
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subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
201 |
< |
is_SplitDipole, is_Quadrupole, status) |
202 |
< |
|
201 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
202 |
> |
|
203 |
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integer, intent(in) :: c_ident |
204 |
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logical, intent(in) :: is_Charge |
205 |
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logical, intent(in) :: is_Dipole |
206 |
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logical, intent(in) :: is_SplitDipole |
207 |
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logical, intent(in) :: is_Quadrupole |
208 |
+ |
logical, intent(in) :: is_Tap |
209 |
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integer, intent(out) :: status |
210 |
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integer :: nAtypes, myATID, i, j |
211 |
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|
212 |
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status = 0 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
214 |
< |
|
214 |
> |
|
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!! Be simple-minded and assume that we need an ElectrostaticMap that |
216 |
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!! is the same size as the total number of atom types |
217 |
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|
218 |
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if (.not.allocated(ElectrostaticMap)) then |
219 |
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> |
|
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nAtypes = getSize(atypes) |
221 |
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|
221 |
> |
|
222 |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
226 |
< |
|
227 |
< |
if (.not. allocated(ElectrostaticMap)) then |
228 |
< |
allocate(ElectrostaticMap(nAtypes)) |
124 |
< |
endif |
125 |
< |
|
226 |
> |
|
227 |
> |
allocate(ElectrostaticMap(nAtypes)) |
228 |
> |
|
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end if |
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if (myATID .gt. size(ElectrostaticMap)) then |
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status = -1 |
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return |
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endif |
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> |
|
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! set the values for ElectrostaticMap for this atom type: |
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|
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ElectrostaticMap(myATID)%c_ident = c_ident |
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ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
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ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
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ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
243 |
< |
|
243 |
> |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
244 |
> |
|
245 |
> |
hasElectrostaticMap = .true. |
246 |
> |
|
247 |
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end subroutine newElectrostaticType |
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|
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subroutine setCharge(c_ident, charge, status) |
255 |
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status = 0 |
256 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
257 |
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|
258 |
< |
if (.not.allocated(ElectrostaticMap)) then |
258 |
> |
if (.not.hasElectrostaticMap) then |
259 |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!") |
260 |
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status = -1 |
261 |
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return |
271 |
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call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
272 |
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status = -1 |
273 |
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return |
274 |
< |
endif |
274 |
> |
endif |
275 |
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|
276 |
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ElectrostaticMap(myATID)%charge = charge |
277 |
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end subroutine setCharge |
285 |
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status = 0 |
286 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
287 |
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|
288 |
< |
if (.not.allocated(ElectrostaticMap)) then |
288 |
> |
if (.not.hasElectrostaticMap) then |
289 |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!") |
290 |
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status = -1 |
291 |
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return |
315 |
|
status = 0 |
316 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
317 |
|
|
318 |
< |
if (.not.allocated(ElectrostaticMap)) then |
318 |
> |
if (.not.hasElectrostaticMap) then |
319 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!") |
320 |
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status = -1 |
321 |
|
return |
345 |
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status = 0 |
346 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
347 |
|
|
348 |
< |
if (.not.allocated(ElectrostaticMap)) then |
348 |
> |
if (.not.hasElectrostaticMap) then |
349 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!") |
350 |
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status = -1 |
351 |
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return |
362 |
|
status = -1 |
363 |
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return |
364 |
|
endif |
365 |
< |
|
365 |
> |
|
366 |
|
do i = 1, 3 |
367 |
< |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
368 |
< |
quadrupole_moments(i) |
369 |
< |
enddo |
367 |
> |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
368 |
> |
quadrupole_moments(i) |
369 |
> |
enddo |
370 |
|
|
371 |
|
end subroutine setQuadrupoleMoments |
372 |
|
|
373 |
< |
|
373 |
> |
|
374 |
|
function getCharge(atid) result (c) |
375 |
|
integer, intent(in) :: atid |
376 |
|
integer :: localError |
377 |
|
real(kind=dp) :: c |
378 |
< |
|
379 |
< |
if (.not.allocated(ElectrostaticMap)) then |
378 |
> |
|
379 |
> |
if (.not.hasElectrostaticMap) then |
380 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
381 |
|
return |
382 |
|
end if |
383 |
< |
|
383 |
> |
|
384 |
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
385 |
|
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
386 |
|
return |
387 |
|
endif |
388 |
< |
|
388 |
> |
|
389 |
|
c = ElectrostaticMap(atid)%charge |
390 |
|
end function getCharge |
391 |
|
|
393 |
|
integer, intent(in) :: atid |
394 |
|
integer :: localError |
395 |
|
real(kind=dp) :: dm |
396 |
< |
|
397 |
< |
if (.not.allocated(ElectrostaticMap)) then |
396 |
> |
|
397 |
> |
if (.not.hasElectrostaticMap) then |
398 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
399 |
|
return |
400 |
|
end if |
401 |
< |
|
401 |
> |
|
402 |
|
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
403 |
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
404 |
|
return |
405 |
|
endif |
406 |
< |
|
406 |
> |
|
407 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
408 |
|
end function getDipoleMoment |
409 |
|
|
410 |
< |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
411 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot) |
412 |
< |
|
410 |
> |
subroutine checkSummationMethod() |
411 |
> |
|
412 |
> |
if (.not.haveDefaultCutoff) then |
413 |
> |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
414 |
> |
endif |
415 |
> |
|
416 |
> |
rcuti = 1.0d0 / defaultCutoff |
417 |
> |
rcuti2 = rcuti*rcuti |
418 |
> |
rcuti3 = rcuti2*rcuti |
419 |
> |
rcuti4 = rcuti2*rcuti2 |
420 |
> |
|
421 |
> |
if (screeningMethod .eq. DAMPED) then |
422 |
> |
if (.not.haveDampingAlpha) then |
423 |
> |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
424 |
> |
endif |
425 |
> |
|
426 |
> |
if (.not.haveDefaultCutoff) then |
427 |
> |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
428 |
> |
endif |
429 |
> |
|
430 |
> |
constEXP = exp(-alpha2*defaultCutoff2) |
431 |
> |
invRootPi = 0.56418958354775628695d0 |
432 |
> |
alphaPi = 2.0d0*dampingAlpha*invRootPi |
433 |
> |
f0c = derfc(dampingAlpha*defaultCutoff) |
434 |
> |
f1c = alphaPi*defaultCutoff*constEXP + f0c |
435 |
> |
f2c = alphaPi*2.0d0*alpha2*constEXP |
436 |
> |
f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff |
437 |
> |
endif |
438 |
> |
|
439 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
440 |
> |
if (haveDielectric) then |
441 |
> |
defaultCutoff2 = defaultCutoff*defaultCutoff |
442 |
> |
preRF = (dielectric-1.0d0) / & |
443 |
> |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
444 |
> |
preRF2 = 2.0d0*preRF |
445 |
> |
else |
446 |
> |
call handleError("checkSummationMethod", "Dielectric not set") |
447 |
> |
endif |
448 |
> |
|
449 |
> |
endif |
450 |
> |
|
451 |
> |
summationMethodChecked = .true. |
452 |
> |
end subroutine checkSummationMethod |
453 |
> |
|
454 |
> |
|
455 |
> |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
456 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
457 |
> |
|
458 |
|
logical, intent(in) :: do_pot |
459 |
< |
|
459 |
> |
|
460 |
|
integer, intent(in) :: atom1, atom2 |
461 |
|
integer :: localError |
462 |
|
|
463 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
463 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
464 |
|
real(kind=dp), intent(in), dimension(3) :: d |
465 |
|
real(kind=dp), intent(inout) :: vpair |
466 |
< |
real(kind=dp), intent(inout), dimension(3) :: fpair |
466 |
> |
real(kind=dp), intent(inout), dimension(3) :: fpair |
467 |
|
|
468 |
|
real( kind = dp ) :: pot |
469 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
470 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
471 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
472 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
473 |
< |
|
473 |
> |
|
474 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
475 |
|
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
476 |
|
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
478 |
|
|
479 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
480 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
481 |
+ |
logical :: i_is_Tap, j_is_Tap |
482 |
|
integer :: me1, me2, id1, id2 |
483 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
484 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
486 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
487 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
488 |
|
real (kind=dp) :: cx2, cy2, cz2 |
489 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
489 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
490 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
491 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
491 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
492 |
|
real (kind=dp) :: xhat, yhat, zhat |
493 |
|
real (kind=dp) :: dudx, dudy, dudz |
341 |
– |
real (kind=dp) :: drdxj, drdyj, drdzj |
494 |
|
real (kind=dp) :: scale, sc2, bigR |
495 |
+ |
real (kind=dp) :: varEXP |
496 |
+ |
real (kind=dp) :: pot_term |
497 |
+ |
real (kind=dp) :: preVal, rfVal |
498 |
+ |
real (kind=dp) :: f13, f134 |
499 |
|
|
500 |
< |
if (.not.allocated(ElectrostaticMap)) then |
501 |
< |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
502 |
< |
return |
347 |
< |
end if |
500 |
> |
if (.not.summationMethodChecked) then |
501 |
> |
call checkSummationMethod() |
502 |
> |
endif |
503 |
|
|
504 |
|
#ifdef IS_MPI |
505 |
|
me1 = atid_Row(atom1) |
512 |
|
!! some variables we'll need independent of electrostatic type: |
513 |
|
|
514 |
|
riji = 1.0d0 / rij |
515 |
< |
|
515 |
> |
|
516 |
|
xhat = d(1) * riji |
517 |
|
yhat = d(2) * riji |
518 |
|
zhat = d(3) * riji |
519 |
|
|
365 |
– |
drdxj = xhat |
366 |
– |
drdyj = yhat |
367 |
– |
drdzj = zhat |
368 |
– |
|
520 |
|
!! logicals |
370 |
– |
|
521 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
522 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
523 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
524 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
525 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
526 |
|
|
527 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
528 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
529 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
530 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
531 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
532 |
|
|
533 |
|
if (i_is_Charge) then |
534 |
|
q_i = ElectrostaticMap(me1)%charge |
535 |
|
endif |
536 |
< |
|
536 |
> |
|
537 |
|
if (i_is_Dipole) then |
538 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
539 |
|
#ifdef IS_MPI |
550 |
|
if (i_is_SplitDipole) then |
551 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
552 |
|
endif |
553 |
< |
|
553 |
> |
|
554 |
|
endif |
555 |
|
|
556 |
|
if (i_is_Quadrupole) then |
583 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
584 |
|
endif |
585 |
|
|
434 |
– |
|
586 |
|
if (j_is_Charge) then |
587 |
|
q_j = ElectrostaticMap(me2)%charge |
588 |
|
endif |
589 |
< |
|
589 |
> |
|
590 |
|
if (j_is_Dipole) then |
591 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
592 |
|
#ifdef IS_MPI |
598 |
|
uz_j(2) = eFrame(6,atom2) |
599 |
|
uz_j(3) = eFrame(9,atom2) |
600 |
|
#endif |
601 |
< |
ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj |
601 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
602 |
|
|
603 |
|
if (j_is_SplitDipole) then |
604 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
634 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
635 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
636 |
|
endif |
637 |
+ |
|
638 |
+ |
epot = 0.0d0 |
639 |
+ |
dudx = 0.0d0 |
640 |
+ |
dudy = 0.0d0 |
641 |
+ |
dudz = 0.0d0 |
642 |
|
|
643 |
< |
epot = 0.0_dp |
644 |
< |
dudx = 0.0_dp |
645 |
< |
dudy = 0.0_dp |
490 |
< |
dudz = 0.0_dp |
643 |
> |
dudux_i = 0.0d0 |
644 |
> |
duduy_i = 0.0d0 |
645 |
> |
duduz_i = 0.0d0 |
646 |
|
|
647 |
< |
dudux_i = 0.0_dp |
648 |
< |
duduy_i = 0.0_dp |
649 |
< |
duduz_i = 0.0_dp |
495 |
< |
|
496 |
< |
dudux_j = 0.0_dp |
497 |
< |
duduy_j = 0.0_dp |
498 |
< |
duduz_j = 0.0_dp |
647 |
> |
dudux_j = 0.0d0 |
648 |
> |
duduy_j = 0.0d0 |
649 |
> |
duduz_j = 0.0d0 |
650 |
|
|
651 |
|
if (i_is_Charge) then |
652 |
|
|
653 |
|
if (j_is_Charge) then |
654 |
< |
|
655 |
< |
vterm = pre11 * q_i * q_j * riji |
654 |
> |
if (screeningMethod .eq. DAMPED) then |
655 |
> |
f0 = derfc(dampingAlpha*rij) |
656 |
> |
varEXP = exp(-alpha2*rij*rij) |
657 |
> |
f1 = alphaPi*rij*varEXP + f0 |
658 |
> |
endif |
659 |
> |
|
660 |
> |
preVal = pre11 * q_i * q_j |
661 |
> |
|
662 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
663 |
> |
vterm = preVal * (riji*f0 - rcuti*f0c) |
664 |
> |
|
665 |
> |
dudr = -sw * preVal * riji * riji * f1 |
666 |
> |
|
667 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
668 |
> |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
669 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
670 |
> |
|
671 |
> |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
672 |
> |
|
673 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
674 |
> |
rfVal = preRF*rij*rij |
675 |
> |
vterm = preVal * ( riji + rfVal ) |
676 |
> |
|
677 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
678 |
> |
|
679 |
> |
else |
680 |
> |
vterm = preVal * riji*f0 |
681 |
> |
|
682 |
> |
dudr = - sw * preVal * riji*riji*f1 |
683 |
> |
|
684 |
> |
endif |
685 |
> |
|
686 |
|
vpair = vpair + vterm |
687 |
|
epot = epot + sw*vterm |
688 |
|
|
689 |
< |
dudr = - sw * vterm * riji |
689 |
> |
dudx = dudx + dudr * xhat |
690 |
> |
dudy = dudy + dudr * yhat |
691 |
> |
dudz = dudz + dudr * zhat |
692 |
|
|
510 |
– |
dudx = dudx + dudr * drdxj |
511 |
– |
dudy = dudy + dudr * drdyj |
512 |
– |
dudz = dudz + dudr * drdzj |
513 |
– |
|
693 |
|
endif |
694 |
|
|
695 |
|
if (j_is_Dipole) then |
696 |
< |
|
697 |
< |
if (j_is_SplitDipole) then |
698 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
699 |
< |
ri = 1.0_dp / BigR |
700 |
< |
scale = rij * ri |
522 |
< |
else |
523 |
< |
ri = riji |
524 |
< |
scale = 1.0_dp |
696 |
> |
if (screeningMethod .eq. DAMPED) then |
697 |
> |
f0 = derfc(dampingAlpha*rij) |
698 |
> |
varEXP = exp(-alpha2*rij*rij) |
699 |
> |
f1 = alphaPi*rij*varEXP + f0 |
700 |
> |
f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
701 |
|
endif |
702 |
|
|
527 |
– |
ri2 = ri * ri |
528 |
– |
ri3 = ri2 * ri |
529 |
– |
sc2 = scale * scale |
530 |
– |
|
703 |
|
pref = pre12 * q_i * mu_j |
532 |
– |
vterm = pref * ct_j * ri2 * scale |
533 |
– |
vpair = vpair + vterm |
534 |
– |
epot = epot + sw * vterm |
704 |
|
|
705 |
< |
!! this has a + sign in the () because the rij vector is |
706 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
707 |
< |
!! as the point dipole, which is atom j in this case. |
705 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
706 |
> |
ri2 = riji * riji |
707 |
> |
ri3 = ri2 * riji |
708 |
> |
|
709 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
710 |
> |
vpair = vpair + vterm |
711 |
> |
epot = epot + sw*vterm |
712 |
> |
|
713 |
> |
!! this has a + sign in the () because the rij vector is |
714 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
715 |
> |
!! as the point dipole, which is atom j in this case. |
716 |
> |
|
717 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
718 |
> |
preRF2*uz_j(1) ) |
719 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
720 |
> |
preRF2*uz_j(2) ) |
721 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
722 |
> |
preRF2*uz_j(3) ) |
723 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
724 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
725 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
726 |
|
|
727 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_j(1) + 3.0d0*ct_j*xhat*sc2) |
728 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_j(2) + 3.0d0*ct_j*yhat*sc2) |
729 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_j(3) + 3.0d0*ct_j*zhat*sc2) |
727 |
> |
else |
728 |
> |
if (j_is_SplitDipole) then |
729 |
> |
BigR = sqrt(r2 + 0.25d0 * d_j * d_j) |
730 |
> |
ri = 1.0d0 / BigR |
731 |
> |
scale = rij * ri |
732 |
> |
else |
733 |
> |
ri = riji |
734 |
> |
scale = 1.0d0 |
735 |
> |
endif |
736 |
> |
|
737 |
> |
ri2 = ri * ri |
738 |
> |
ri3 = ri2 * ri |
739 |
> |
sc2 = scale * scale |
740 |
|
|
741 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
742 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
743 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
744 |
< |
|
741 |
> |
pot_term = ri2 * scale * f1 |
742 |
> |
vterm = - pref * ct_j * pot_term |
743 |
> |
vpair = vpair + vterm |
744 |
> |
epot = epot + sw*vterm |
745 |
> |
|
746 |
> |
!! this has a + sign in the () because the rij vector is |
747 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
748 |
> |
!! as the point dipole, which is atom j in this case. |
749 |
> |
|
750 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - & |
751 |
> |
ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
752 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - & |
753 |
> |
ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
754 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - & |
755 |
> |
ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
756 |
> |
|
757 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat |
758 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat |
759 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat |
760 |
> |
|
761 |
> |
endif |
762 |
|
endif |
763 |
|
|
764 |
|
if (j_is_Quadrupole) then |
765 |
+ |
if (screeningMethod .eq. DAMPED) then |
766 |
+ |
f0 = derfc(dampingAlpha*rij) |
767 |
+ |
varEXP = exp(-alpha2*rij*rij) |
768 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
769 |
+ |
f2 = alphaPi*2.0d0*alpha2*varEXP |
770 |
+ |
f3 = f2*rij*rij*rij |
771 |
+ |
f4 = 2.0d0*alpha2*f2*rij |
772 |
+ |
endif |
773 |
+ |
|
774 |
|
ri2 = riji * riji |
775 |
|
ri3 = ri2 * riji |
776 |
|
ri4 = ri2 * ri2 |
778 |
|
cy2 = cy_j * cy_j |
779 |
|
cz2 = cz_j * cz_j |
780 |
|
|
781 |
< |
|
782 |
< |
pref = pre14 * q_i / 6.0_dp |
783 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
784 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
785 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
781 |
> |
pref = pre14 * q_i / 3.0d0 |
782 |
> |
pot_term = ri3*(qxx_j * (3.0d0*cx2 - 1.0d0) + & |
783 |
> |
qyy_j * (3.0d0*cy2 - 1.0d0) + & |
784 |
> |
qzz_j * (3.0d0*cz2 - 1.0d0)) |
785 |
> |
vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2) |
786 |
|
vpair = vpair + vterm |
787 |
< |
epot = epot + sw * vterm |
565 |
< |
|
566 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( & |
567 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
568 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
569 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
570 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( & |
571 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
572 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
573 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
574 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( & |
575 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
576 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
577 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
787 |
> |
epot = epot + sw*vterm |
788 |
|
|
789 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
790 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
791 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
792 |
< |
|
793 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
794 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
795 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
796 |
< |
|
797 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
798 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
799 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
789 |
> |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
790 |
> |
sw*pref*ri4 * ( & |
791 |
> |
qxx_j*(2.0d0*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
792 |
> |
qyy_j*(2.0d0*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
793 |
> |
qzz_j*(2.0d0*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) & |
794 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
795 |
> |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
796 |
> |
sw*pref*ri4 * ( & |
797 |
> |
qxx_j*(2.0d0*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
798 |
> |
qyy_j*(2.0d0*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
799 |
> |
qzz_j*(2.0d0*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) & |
800 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
801 |
> |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
802 |
> |
sw*pref*ri4 * ( & |
803 |
> |
qxx_j*(2.0d0*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
804 |
> |
qyy_j*(2.0d0*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
805 |
> |
qzz_j*(2.0d0*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) & |
806 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
807 |
> |
|
808 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*xhat) & |
809 |
> |
* (3.0d0*f1 + f3) ) |
810 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*yhat) & |
811 |
> |
* (3.0d0*f1 + f3) ) |
812 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*zhat) & |
813 |
> |
* (3.0d0*f1 + f3) ) |
814 |
> |
|
815 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*xhat) & |
816 |
> |
* (3.0d0*f1 + f3) ) |
817 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*yhat) & |
818 |
> |
* (3.0d0*f1 + f3) ) |
819 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*zhat) & |
820 |
> |
* (3.0d0*f1 + f3) ) |
821 |
> |
|
822 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*xhat) & |
823 |
> |
* (3.0d0*f1 + f3) ) |
824 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*yhat) & |
825 |
> |
* (3.0d0*f1 + f3) ) |
826 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*zhat) & |
827 |
> |
* (3.0d0*f1 + f3) ) |
828 |
> |
|
829 |
|
endif |
591 |
– |
|
830 |
|
endif |
831 |
< |
|
831 |
> |
|
832 |
|
if (i_is_Dipole) then |
595 |
– |
|
596 |
– |
if (j_is_Charge) then |
833 |
|
|
834 |
< |
if (i_is_SplitDipole) then |
835 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
836 |
< |
ri = 1.0_dp / BigR |
837 |
< |
scale = rij * ri |
838 |
< |
else |
839 |
< |
ri = riji |
604 |
< |
scale = 1.0_dp |
834 |
> |
if (j_is_Charge) then |
835 |
> |
if (screeningMethod .eq. DAMPED) then |
836 |
> |
f0 = derfc(dampingAlpha*rij) |
837 |
> |
varEXP = exp(-alpha2*rij*rij) |
838 |
> |
f1 = alphaPi*rij*varEXP + f0 |
839 |
> |
f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
840 |
|
endif |
841 |
< |
|
607 |
< |
ri2 = ri * ri |
608 |
< |
ri3 = ri2 * ri |
609 |
< |
sc2 = scale * scale |
610 |
< |
|
841 |
> |
|
842 |
|
pref = pre12 * q_j * mu_i |
843 |
< |
vterm = pref * ct_i * ri2 * scale |
844 |
< |
vpair = vpair + vterm |
845 |
< |
epot = epot + sw * vterm |
846 |
< |
|
847 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
848 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
849 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
850 |
< |
|
851 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
852 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
853 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
854 |
< |
endif |
843 |
> |
|
844 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
845 |
> |
ri2 = riji * riji |
846 |
> |
ri3 = ri2 * riji |
847 |
> |
|
848 |
> |
pot_term = ri2*f1 - rcuti2*f1c |
849 |
> |
vterm = pref * ct_i * pot_term |
850 |
> |
vpair = vpair + vterm |
851 |
> |
epot = epot + sw*vterm |
852 |
> |
|
853 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) ) |
854 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) ) |
855 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) ) |
856 |
> |
|
857 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
858 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
859 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
860 |
|
|
861 |
< |
if (j_is_Dipole) then |
861 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
862 |
> |
ri2 = riji * riji |
863 |
> |
ri3 = ri2 * riji |
864 |
|
|
865 |
< |
if (i_is_SplitDipole) then |
866 |
< |
if (j_is_SplitDipole) then |
867 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
868 |
< |
else |
869 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
870 |
< |
endif |
871 |
< |
ri = 1.0_dp / BigR |
872 |
< |
scale = rij * ri |
865 |
> |
!! might need a -(f1c-f0c) or dct_i/dr in the derivative term... |
866 |
> |
pot_term = ri2*f1 - rcuti2*f1c + & |
867 |
> |
(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff ) |
868 |
> |
vterm = pref * ct_i * pot_term |
869 |
> |
vpair = vpair + vterm |
870 |
> |
epot = epot + sw*vterm |
871 |
> |
|
872 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) & |
873 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
874 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) & |
875 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
876 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) & |
877 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
878 |
> |
|
879 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
880 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
881 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
882 |
> |
|
883 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
884 |
> |
ri2 = riji * riji |
885 |
> |
ri3 = ri2 * riji |
886 |
> |
|
887 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
888 |
> |
vpair = vpair + vterm |
889 |
> |
epot = epot + sw*vterm |
890 |
> |
|
891 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
892 |
> |
preRF2*uz_i(1) ) |
893 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
894 |
> |
preRF2*uz_i(2) ) |
895 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
896 |
> |
preRF2*uz_i(3) ) |
897 |
> |
|
898 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
899 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
900 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
901 |
> |
|
902 |
|
else |
903 |
< |
if (j_is_SplitDipole) then |
904 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
905 |
< |
ri = 1.0_dp / BigR |
906 |
< |
scale = rij * ri |
907 |
< |
else |
903 |
> |
if (i_is_SplitDipole) then |
904 |
> |
BigR = sqrt(r2 + 0.25d0 * d_i * d_i) |
905 |
> |
ri = 1.0d0 / BigR |
906 |
> |
scale = rij * ri |
907 |
> |
else |
908 |
|
ri = riji |
909 |
< |
scale = 1.0_dp |
909 |
> |
scale = 1.0d0 |
910 |
|
endif |
911 |
+ |
|
912 |
+ |
ri2 = ri * ri |
913 |
+ |
ri3 = ri2 * ri |
914 |
+ |
sc2 = scale * scale |
915 |
+ |
|
916 |
+ |
pot_term = ri2 * f1 * scale |
917 |
+ |
vterm = pref * ct_i * pot_term |
918 |
+ |
vpair = vpair + vterm |
919 |
+ |
epot = epot + sw*vterm |
920 |
+ |
|
921 |
+ |
dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - & |
922 |
+ |
ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
923 |
+ |
dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - & |
924 |
+ |
ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
925 |
+ |
dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - & |
926 |
+ |
ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
927 |
+ |
|
928 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat |
929 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat |
930 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat |
931 |
|
endif |
932 |
+ |
endif |
933 |
+ |
|
934 |
+ |
if (j_is_Dipole) then |
935 |
+ |
if (screeningMethod .eq. DAMPED) then |
936 |
+ |
f0 = derfc(dampingAlpha*rij) |
937 |
+ |
varEXP = exp(-alpha2*rij*rij) |
938 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
939 |
+ |
f2 = alphaPi*2.0d0*alpha2*varEXP |
940 |
+ |
f3 = f2*rij*rij*rij |
941 |
+ |
f4 = 2.0d0*alpha2*f3*rij*rij |
942 |
+ |
endif |
943 |
|
|
944 |
|
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
945 |
< |
|
946 |
< |
ri2 = ri * ri |
947 |
< |
ri3 = ri2 * ri |
945 |
> |
|
946 |
> |
ri2 = riji * riji |
947 |
> |
ri3 = ri2 * riji |
948 |
|
ri4 = ri2 * ri2 |
651 |
– |
sc2 = scale * scale |
652 |
– |
|
653 |
– |
pref = pre22 * mu_i * mu_j |
654 |
– |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
655 |
– |
vpair = vpair + vterm |
656 |
– |
epot = epot + sw * vterm |
949 |
|
|
950 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
950 |
> |
pref = pre22 * mu_i * mu_j |
951 |
|
|
952 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
953 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
954 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
952 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
953 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
954 |
> |
preRF2*ct_ij ) |
955 |
> |
vpair = vpair + vterm |
956 |
> |
epot = epot + sw*vterm |
957 |
> |
|
958 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
959 |
> |
|
960 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
961 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
962 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
963 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
964 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
965 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
966 |
> |
|
967 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
968 |
> |
- preRF2*uz_j(1)) |
969 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
970 |
> |
- preRF2*uz_j(2)) |
971 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
972 |
> |
- preRF2*uz_j(3)) |
973 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
974 |
> |
- preRF2*uz_i(1)) |
975 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
976 |
> |
- preRF2*uz_i(2)) |
977 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
978 |
> |
- preRF2*uz_i(3)) |
979 |
|
|
980 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
981 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
982 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
980 |
> |
else |
981 |
> |
if (i_is_SplitDipole) then |
982 |
> |
if (j_is_SplitDipole) then |
983 |
> |
BigR = sqrt(r2 + 0.25d0 * d_i * d_i + 0.25d0 * d_j * d_j) |
984 |
> |
else |
985 |
> |
BigR = sqrt(r2 + 0.25d0 * d_i * d_i) |
986 |
> |
endif |
987 |
> |
ri = 1.0d0 / BigR |
988 |
> |
scale = rij * ri |
989 |
> |
else |
990 |
> |
if (j_is_SplitDipole) then |
991 |
> |
BigR = sqrt(r2 + 0.25d0 * d_j * d_j) |
992 |
> |
ri = 1.0d0 / BigR |
993 |
> |
scale = rij * ri |
994 |
> |
else |
995 |
> |
ri = riji |
996 |
> |
scale = 1.0d0 |
997 |
> |
endif |
998 |
> |
endif |
999 |
> |
|
1000 |
> |
sc2 = scale * scale |
1001 |
|
|
1002 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1003 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1004 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1005 |
< |
endif |
1002 |
> |
pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1003 |
> |
vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 ) |
1004 |
> |
vpair = vpair + vterm |
1005 |
> |
epot = epot + sw*vterm |
1006 |
> |
|
1007 |
> |
f13 = f1+f3 |
1008 |
> |
f134 = f13 + f4 |
1009 |
> |
|
1010 |
> |
!!$ dudx = dudx + sw*pref * ( ri4*scale*( & |
1011 |
> |
!!$ 3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 & |
1012 |
> |
!!$ - pot_term*f3) & |
1013 |
> |
!!$ + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 & |
1014 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1015 |
> |
!!$ dudy = dudy + sw*pref * ( ri4*scale*( & |
1016 |
> |
!!$ 3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 & |
1017 |
> |
!!$ - pot_term*f3) & |
1018 |
> |
!!$ + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 & |
1019 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1020 |
> |
!!$ dudz = dudz + sw*pref * ( ri4*scale*( & |
1021 |
> |
!!$ 3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 & |
1022 |
> |
!!$ - pot_term*f3) & |
1023 |
> |
!!$ + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 & |
1024 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1025 |
|
|
1026 |
+ |
dudx = dudx + sw*pref * ( ri4*scale*( & |
1027 |
+ |
15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - & |
1028 |
+ |
3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) ) |
1029 |
+ |
dudy = dudy + sw*pref * ( ri4*scale*( & |
1030 |
+ |
15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - & |
1031 |
+ |
3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) ) |
1032 |
+ |
dudz = dudz + sw*pref * ( ri4*scale*( & |
1033 |
+ |
15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - & |
1034 |
+ |
3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) ) |
1035 |
+ |
|
1036 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * & |
1037 |
+ |
( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 ) |
1038 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * & |
1039 |
+ |
( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 ) |
1040 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * & |
1041 |
+ |
( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 ) |
1042 |
+ |
|
1043 |
+ |
duduz_j(1) = duduz_j(1) + sw*pref * & |
1044 |
+ |
( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 ) |
1045 |
+ |
duduz_j(2) = duduz_j(2) + sw*pref * & |
1046 |
+ |
( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 ) |
1047 |
+ |
duduz_j(3) = duduz_j(3) + sw*pref * & |
1048 |
+ |
( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 ) |
1049 |
+ |
endif |
1050 |
+ |
endif |
1051 |
|
endif |
1052 |
|
|
1053 |
|
if (i_is_Quadrupole) then |
1054 |
|
if (j_is_Charge) then |
1055 |
< |
|
1055 |
> |
if (screeningMethod .eq. DAMPED) then |
1056 |
> |
f0 = derfc(dampingAlpha*rij) |
1057 |
> |
varEXP = exp(-alpha2*rij*rij) |
1058 |
> |
f1 = alphaPi*rij*varEXP + f0 |
1059 |
> |
f2 = alphaPi*2.0d0*alpha2*varEXP |
1060 |
> |
f3 = f2*rij*rij*rij |
1061 |
> |
f4 = 2.0d0*alpha2*f2*rij |
1062 |
> |
endif |
1063 |
> |
|
1064 |
|
ri2 = riji * riji |
1065 |
|
ri3 = ri2 * riji |
1066 |
|
ri4 = ri2 * ri2 |
1067 |
|
cx2 = cx_i * cx_i |
1068 |
|
cy2 = cy_i * cy_i |
1069 |
|
cz2 = cz_i * cz_i |
1070 |
< |
|
1071 |
< |
pref = pre14 * q_j / 6.0_dp |
1072 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1073 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1074 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1070 |
> |
|
1071 |
> |
pref = pre14 * q_j / 3.0d0 |
1072 |
> |
pot_term = ri3 * (qxx_i * (3.0d0*cx2 - 1.0d0) + & |
1073 |
> |
qyy_i * (3.0d0*cy2 - 1.0d0) + & |
1074 |
> |
qzz_i * (3.0d0*cz2 - 1.0d0)) |
1075 |
> |
vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2) |
1076 |
|
vpair = vpair + vterm |
1077 |
< |
epot = epot + sw * vterm |
1077 |
> |
epot = epot + sw*vterm |
1078 |
|
|
1079 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( & |
1080 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1081 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1082 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1083 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( & |
1084 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1085 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1086 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1087 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( & |
1088 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1089 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1090 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1091 |
< |
|
1092 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
1093 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
1094 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
1095 |
< |
|
1096 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
710 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
711 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
1079 |
> |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
1080 |
> |
sw*pref*ri4 * ( & |
1081 |
> |
qxx_i*(2.0d0*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
1082 |
> |
qyy_i*(2.0d0*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
1083 |
> |
qzz_i*(2.0d0*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) & |
1084 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1085 |
> |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
1086 |
> |
sw*pref*ri4 * ( & |
1087 |
> |
qxx_i*(2.0d0*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
1088 |
> |
qyy_i*(2.0d0*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
1089 |
> |
qzz_i*(2.0d0*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) & |
1090 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1091 |
> |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
1092 |
> |
sw*pref*ri4 * ( & |
1093 |
> |
qxx_i*(2.0d0*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
1094 |
> |
qyy_i*(2.0d0*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
1095 |
> |
qzz_i*(2.0d0*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) & |
1096 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1097 |
|
|
1098 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
1099 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
1100 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
1098 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*xhat) & |
1099 |
> |
* (3.0d0*f1 + f3) ) |
1100 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*yhat) & |
1101 |
> |
* (3.0d0*f1 + f3) ) |
1102 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*zhat) & |
1103 |
> |
* (3.0d0*f1 + f3) ) |
1104 |
> |
|
1105 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*xhat) & |
1106 |
> |
* (3.0d0*f1 + f3) ) |
1107 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*yhat) & |
1108 |
> |
* (3.0d0*f1 + f3) ) |
1109 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*zhat) & |
1110 |
> |
* (3.0d0*f1 + f3) ) |
1111 |
> |
|
1112 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*xhat) & |
1113 |
> |
* (3.0d0*f1 + f3) ) |
1114 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*yhat) & |
1115 |
> |
* (3.0d0*f1 + f3) ) |
1116 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*zhat) & |
1117 |
> |
* (3.0d0*f1 + f3) ) |
1118 |
> |
|
1119 |
|
endif |
1120 |
|
endif |
1121 |
< |
|
1122 |
< |
|
1121 |
> |
|
1122 |
> |
|
1123 |
|
if (do_pot) then |
1124 |
|
#ifdef IS_MPI |
1125 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1126 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1125 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1126 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1127 |
|
#else |
1128 |
|
pot = pot + epot |
1129 |
|
#endif |
1130 |
|
endif |
1131 |
< |
|
1131 |
> |
|
1132 |
|
#ifdef IS_MPI |
1133 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
1134 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
1135 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
1136 |
< |
|
1136 |
> |
|
1137 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
1138 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
1139 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
1140 |
< |
|
1140 |
> |
|
1141 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1142 |
|
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1143 |
|
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1172 |
|
f(1,atom1) = f(1,atom1) + dudx |
1173 |
|
f(2,atom1) = f(2,atom1) + dudy |
1174 |
|
f(3,atom1) = f(3,atom1) + dudz |
1175 |
< |
|
1175 |
> |
|
1176 |
|
f(1,atom2) = f(1,atom2) - dudx |
1177 |
|
f(2,atom2) = f(2,atom2) - dudy |
1178 |
|
f(3,atom2) = f(3,atom2) - dudz |
1179 |
< |
|
1179 |
> |
|
1180 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1181 |
|
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1182 |
|
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1208 |
|
endif |
1209 |
|
|
1210 |
|
#endif |
1211 |
< |
|
1211 |
> |
|
1212 |
|
#ifdef IS_MPI |
1213 |
|
id1 = AtomRowToGlobal(atom1) |
1214 |
|
id2 = AtomColToGlobal(atom2) |
1218 |
|
#endif |
1219 |
|
|
1220 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1221 |
< |
|
1221 |
> |
|
1222 |
|
fpair(1) = fpair(1) + dudx |
1223 |
|
fpair(2) = fpair(2) + dudy |
1224 |
|
fpair(3) = fpair(3) + dudz |
1227 |
|
|
1228 |
|
return |
1229 |
|
end subroutine doElectrostaticPair |
1230 |
< |
|
1230 |
> |
|
1231 |
> |
subroutine destroyElectrostaticTypes() |
1232 |
> |
|
1233 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1234 |
> |
|
1235 |
> |
end subroutine destroyElectrostaticTypes |
1236 |
> |
|
1237 |
> |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
1238 |
> |
logical, intent(in) :: do_pot |
1239 |
> |
integer, intent(in) :: atom1 |
1240 |
> |
integer :: atid1 |
1241 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1242 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
1243 |
> |
real(kind=dp) :: mu1, c1 |
1244 |
> |
real(kind=dp) :: preVal, epot, mypot |
1245 |
> |
real(kind=dp) :: eix, eiy, eiz |
1246 |
> |
|
1247 |
> |
! this is a local only array, so we use the local atom type id's: |
1248 |
> |
atid1 = atid(atom1) |
1249 |
> |
|
1250 |
> |
if (.not.summationMethodChecked) then |
1251 |
> |
call checkSummationMethod() |
1252 |
> |
endif |
1253 |
> |
|
1254 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
1255 |
> |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1256 |
> |
mu1 = getDipoleMoment(atid1) |
1257 |
> |
|
1258 |
> |
preVal = pre22 * preRF2 * mu1*mu1 |
1259 |
> |
mypot = mypot - 0.5d0*preVal |
1260 |
> |
|
1261 |
> |
! The self-correction term adds into the reaction field vector |
1262 |
> |
|
1263 |
> |
eix = preVal * eFrame(3,atom1) |
1264 |
> |
eiy = preVal * eFrame(6,atom1) |
1265 |
> |
eiz = preVal * eFrame(9,atom1) |
1266 |
> |
|
1267 |
> |
! once again, this is self-self, so only the local arrays are needed |
1268 |
> |
! even for MPI jobs: |
1269 |
> |
|
1270 |
> |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1271 |
> |
eFrame(9,atom1)*eiy |
1272 |
> |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1273 |
> |
eFrame(3,atom1)*eiz |
1274 |
> |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1275 |
> |
eFrame(6,atom1)*eix |
1276 |
> |
|
1277 |
> |
endif |
1278 |
> |
|
1279 |
> |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
1280 |
> |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
1281 |
> |
if (ElectrostaticMap(atid1)%is_Charge) then |
1282 |
> |
c1 = getCharge(atid1) |
1283 |
> |
|
1284 |
> |
if (screeningMethod .eq. DAMPED) then |
1285 |
> |
mypot = mypot - (f0c * rcuti * 0.5d0 + & |
1286 |
> |
dampingAlpha*invRootPi) * c1 * c1 |
1287 |
> |
|
1288 |
> |
else |
1289 |
> |
mypot = mypot - (rcuti * 0.5d0 * c1 * c1) |
1290 |
> |
|
1291 |
> |
endif |
1292 |
> |
endif |
1293 |
> |
endif |
1294 |
> |
|
1295 |
> |
return |
1296 |
> |
end subroutine self_self |
1297 |
> |
|
1298 |
> |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
1299 |
> |
f, t, do_pot) |
1300 |
> |
logical, intent(in) :: do_pot |
1301 |
> |
integer, intent(in) :: atom1 |
1302 |
> |
integer, intent(in) :: atom2 |
1303 |
> |
logical :: i_is_Charge, j_is_Charge |
1304 |
> |
logical :: i_is_Dipole, j_is_Dipole |
1305 |
> |
integer :: atid1 |
1306 |
> |
integer :: atid2 |
1307 |
> |
real(kind=dp), intent(in) :: rij |
1308 |
> |
real(kind=dp), intent(in) :: sw |
1309 |
> |
real(kind=dp), intent(in), dimension(3) :: d |
1310 |
> |
real(kind=dp), intent(inout) :: vpair |
1311 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1312 |
> |
real(kind=dp), dimension(3,nLocal) :: f |
1313 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
1314 |
> |
real (kind = dp), dimension(3) :: duduz_i |
1315 |
> |
real (kind = dp), dimension(3) :: duduz_j |
1316 |
> |
real (kind = dp), dimension(3) :: uz_i |
1317 |
> |
real (kind = dp), dimension(3) :: uz_j |
1318 |
> |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
1319 |
> |
real(kind=dp) :: xhat, yhat, zhat |
1320 |
> |
real(kind=dp) :: ct_i, ct_j |
1321 |
> |
real(kind=dp) :: ri2, ri3, riji, vterm |
1322 |
> |
real(kind=dp) :: pref, preVal, rfVal, myPot |
1323 |
> |
real(kind=dp) :: dudx, dudy, dudz, dudr |
1324 |
> |
|
1325 |
> |
if (.not.summationMethodChecked) then |
1326 |
> |
call checkSummationMethod() |
1327 |
> |
endif |
1328 |
> |
|
1329 |
> |
dudx = 0.0d0 |
1330 |
> |
dudy = 0.0d0 |
1331 |
> |
dudz = 0.0d0 |
1332 |
> |
|
1333 |
> |
riji = 1.0d0/rij |
1334 |
> |
|
1335 |
> |
xhat = d(1) * riji |
1336 |
> |
yhat = d(2) * riji |
1337 |
> |
zhat = d(3) * riji |
1338 |
> |
|
1339 |
> |
! this is a local only array, so we use the local atom type id's: |
1340 |
> |
atid1 = atid(atom1) |
1341 |
> |
atid2 = atid(atom2) |
1342 |
> |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
1343 |
> |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
1344 |
> |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
1345 |
> |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
1346 |
> |
|
1347 |
> |
if (i_is_Charge.and.j_is_Charge) then |
1348 |
> |
q_i = ElectrostaticMap(atid1)%charge |
1349 |
> |
q_j = ElectrostaticMap(atid2)%charge |
1350 |
> |
|
1351 |
> |
preVal = pre11 * q_i * q_j |
1352 |
> |
rfVal = preRF*rij*rij |
1353 |
> |
vterm = preVal * rfVal |
1354 |
> |
|
1355 |
> |
myPot = myPot + sw*vterm |
1356 |
> |
|
1357 |
> |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1358 |
> |
|
1359 |
> |
dudx = dudx + dudr * xhat |
1360 |
> |
dudy = dudy + dudr * yhat |
1361 |
> |
dudz = dudz + dudr * zhat |
1362 |
> |
|
1363 |
> |
elseif (i_is_Charge.and.j_is_Dipole) then |
1364 |
> |
q_i = ElectrostaticMap(atid1)%charge |
1365 |
> |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
1366 |
> |
uz_j(1) = eFrame(3,atom2) |
1367 |
> |
uz_j(2) = eFrame(6,atom2) |
1368 |
> |
uz_j(3) = eFrame(9,atom2) |
1369 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
1370 |
> |
|
1371 |
> |
ri2 = riji * riji |
1372 |
> |
ri3 = ri2 * riji |
1373 |
> |
|
1374 |
> |
pref = pre12 * q_i * mu_j |
1375 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1376 |
> |
myPot = myPot + sw*vterm |
1377 |
> |
|
1378 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1379 |
> |
- preRF2*uz_j(1) ) |
1380 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1381 |
> |
- preRF2*uz_j(2) ) |
1382 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1383 |
> |
- preRF2*uz_j(3) ) |
1384 |
> |
|
1385 |
> |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1386 |
> |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
1387 |
> |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
1388 |
> |
|
1389 |
> |
elseif (i_is_Dipole.and.j_is_Charge) then |
1390 |
> |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
1391 |
> |
q_j = ElectrostaticMap(atid2)%charge |
1392 |
> |
uz_i(1) = eFrame(3,atom1) |
1393 |
> |
uz_i(2) = eFrame(6,atom1) |
1394 |
> |
uz_i(3) = eFrame(9,atom1) |
1395 |
> |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
1396 |
> |
|
1397 |
> |
ri2 = riji * riji |
1398 |
> |
ri3 = ri2 * riji |
1399 |
> |
|
1400 |
> |
pref = pre12 * q_j * mu_i |
1401 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1402 |
> |
myPot = myPot + sw*vterm |
1403 |
> |
|
1404 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1405 |
> |
- preRF2*uz_i(1) ) |
1406 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1407 |
> |
- preRF2*uz_i(2) ) |
1408 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1409 |
> |
- preRF2*uz_i(3) ) |
1410 |
> |
|
1411 |
> |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
1412 |
> |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
1413 |
> |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
1414 |
> |
|
1415 |
> |
endif |
1416 |
> |
|
1417 |
> |
|
1418 |
> |
! accumulate the forces and torques resulting from the self term |
1419 |
> |
f(1,atom1) = f(1,atom1) + dudx |
1420 |
> |
f(2,atom1) = f(2,atom1) + dudy |
1421 |
> |
f(3,atom1) = f(3,atom1) + dudz |
1422 |
> |
|
1423 |
> |
f(1,atom2) = f(1,atom2) - dudx |
1424 |
> |
f(2,atom2) = f(2,atom2) - dudy |
1425 |
> |
f(3,atom2) = f(3,atom2) - dudz |
1426 |
> |
|
1427 |
> |
if (i_is_Dipole) then |
1428 |
> |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1429 |
> |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1430 |
> |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1431 |
> |
elseif (j_is_Dipole) then |
1432 |
> |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1433 |
> |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1434 |
> |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1435 |
> |
endif |
1436 |
> |
|
1437 |
> |
return |
1438 |
> |
end subroutine rf_self_excludes |
1439 |
> |
|
1440 |
|
end module electrostatic_module |