40 |
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!! |
41 |
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42 |
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module electrostatic_module |
43 |
< |
|
43 |
> |
|
44 |
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use force_globals |
45 |
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use definitions |
46 |
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use atype_module |
54 |
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|
55 |
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PRIVATE |
56 |
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57 |
+ |
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58 |
+ |
#define __FORTRAN90 |
59 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
60 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
61 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
62 |
+ |
|
63 |
+ |
|
64 |
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!! these prefactors convert the multipole interactions into kcal / mol |
65 |
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!! all were computed assuming distances are measured in angstroms |
66 |
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!! Charge-Charge, assuming charges are measured in electrons |
75 |
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!! This unit is also known affectionately as an esu centi-barn. |
76 |
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real(kind=dp), parameter :: pre14 = 69.13373_dp |
77 |
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|
78 |
+ |
!! variables to handle different summation methods for long-range |
79 |
+ |
!! electrostatics: |
80 |
+ |
integer, save :: summationMethod = NONE |
81 |
+ |
integer, save :: screeningMethod = UNDAMPED |
82 |
+ |
logical, save :: summationMethodChecked = .false. |
83 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
84 |
+ |
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
85 |
+ |
logical, save :: haveDefaultCutoff = .false. |
86 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
87 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
88 |
+ |
logical, save :: haveDampingAlpha = .false. |
89 |
+ |
real(kind=DP), save :: dielectric = 1.0_DP |
90 |
+ |
logical, save :: haveDielectric = .false. |
91 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
92 |
+ |
real(kind=dp), save :: rcuti = 0.0_DP |
93 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_DP |
94 |
+ |
real(kind=dp), save :: rcuti3 = 0.0_DP |
95 |
+ |
real(kind=dp), save :: rcuti4 = 0.0_DP |
96 |
+ |
real(kind=dp), save :: alphaPi = 0.0_DP |
97 |
+ |
real(kind=dp), save :: invRootPi = 0.0_DP |
98 |
+ |
real(kind=dp), save :: rrf = 1.0_DP |
99 |
+ |
real(kind=dp), save :: rt = 1.0_DP |
100 |
+ |
real(kind=dp), save :: rrfsq = 1.0_DP |
101 |
+ |
real(kind=dp), save :: preRF = 0.0_DP |
102 |
+ |
real(kind=dp), save :: preRF2 = 0.0_DP |
103 |
+ |
real(kind=dp), save :: f0 = 1.0_DP |
104 |
+ |
real(kind=dp), save :: f1 = 1.0_DP |
105 |
+ |
real(kind=dp), save :: f2 = 0.0_DP |
106 |
+ |
real(kind=dp), save :: f3 = 0.0_DP |
107 |
+ |
real(kind=dp), save :: f4 = 0.0_DP |
108 |
+ |
real(kind=dp), save :: f0c = 1.0_DP |
109 |
+ |
real(kind=dp), save :: f1c = 1.0_DP |
110 |
+ |
real(kind=dp), save :: f2c = 0.0_DP |
111 |
+ |
real(kind=dp), save :: f3c = 0.0_DP |
112 |
+ |
real(kind=dp), save :: f4c = 0.0_DP |
113 |
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|
114 |
+ |
#if defined(__IFC) || defined(__PGI) |
115 |
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! error function for ifc version > 7. |
116 |
+ |
double precision, external :: derfc |
117 |
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#endif |
118 |
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|
119 |
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public :: setElectrostaticSumMethod |
120 |
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public :: setScreeningMethod |
121 |
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public :: setElectrostaticCutoffRadius |
122 |
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public :: setDampingAlpha |
123 |
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public :: setReactionFieldDielectric |
124 |
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public :: newElectrostaticType |
125 |
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public :: setCharge |
126 |
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public :: setDipoleMoment |
129 |
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public :: doElectrostaticPair |
130 |
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public :: getCharge |
131 |
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public :: getDipoleMoment |
132 |
< |
public :: pre22 |
132 |
> |
public :: destroyElectrostaticTypes |
133 |
> |
public :: self_self |
134 |
> |
public :: rf_self_excludes |
135 |
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|
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type :: Electrostatic |
137 |
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integer :: c_ident |
139 |
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logical :: is_Dipole = .false. |
140 |
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logical :: is_SplitDipole = .false. |
141 |
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logical :: is_Quadrupole = .false. |
142 |
+ |
logical :: is_Tap = .false. |
143 |
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real(kind=DP) :: charge = 0.0_DP |
144 |
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real(kind=DP) :: dipole_moment = 0.0_DP |
145 |
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real(kind=DP) :: split_dipole_distance = 0.0_DP |
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|
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contains |
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|
153 |
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subroutine setElectrostaticSumMethod(the_ESM) |
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integer, intent(in) :: the_ESM |
155 |
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|
156 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
157 |
+ |
call handleError("setElectrostaticSumMethod", "Unsupported Summation Method") |
158 |
+ |
endif |
159 |
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|
160 |
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summationMethod = the_ESM |
161 |
+ |
|
162 |
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end subroutine setElectrostaticSumMethod |
163 |
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|
164 |
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subroutine setScreeningMethod(the_SM) |
165 |
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integer, intent(in) :: the_SM |
166 |
+ |
screeningMethod = the_SM |
167 |
+ |
end subroutine setScreeningMethod |
168 |
+ |
|
169 |
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subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
170 |
+ |
real(kind=dp), intent(in) :: thisRcut |
171 |
+ |
real(kind=dp), intent(in) :: thisRsw |
172 |
+ |
defaultCutoff = thisRcut |
173 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
174 |
+ |
rrf = defaultCutoff |
175 |
+ |
rt = thisRsw |
176 |
+ |
haveDefaultCutoff = .true. |
177 |
+ |
end subroutine setElectrostaticCutoffRadius |
178 |
+ |
|
179 |
+ |
subroutine setDampingAlpha(thisAlpha) |
180 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
181 |
+ |
dampingAlpha = thisAlpha |
182 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
183 |
+ |
haveDampingAlpha = .true. |
184 |
+ |
end subroutine setDampingAlpha |
185 |
+ |
|
186 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
187 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
188 |
+ |
dielectric = thisDielectric |
189 |
+ |
haveDielectric = .true. |
190 |
+ |
end subroutine setReactionFieldDielectric |
191 |
+ |
|
192 |
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subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
193 |
< |
is_SplitDipole, is_Quadrupole, status) |
194 |
< |
|
193 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
194 |
> |
|
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integer, intent(in) :: c_ident |
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logical, intent(in) :: is_Charge |
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logical, intent(in) :: is_Dipole |
198 |
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logical, intent(in) :: is_SplitDipole |
199 |
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logical, intent(in) :: is_Quadrupole |
200 |
+ |
logical, intent(in) :: is_Tap |
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integer, intent(out) :: status |
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integer :: nAtypes, myATID, i, j |
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|
204 |
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status = 0 |
205 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
206 |
< |
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206 |
> |
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207 |
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!! Be simple-minded and assume that we need an ElectrostaticMap that |
208 |
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!! is the same size as the total number of atom types |
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|
210 |
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if (.not.allocated(ElectrostaticMap)) then |
211 |
< |
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211 |
> |
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212 |
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nAtypes = getSize(atypes) |
213 |
< |
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213 |
> |
|
214 |
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if (nAtypes == 0) then |
215 |
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status = -1 |
216 |
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return |
217 |
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end if |
218 |
< |
|
218 |
> |
|
219 |
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if (.not. allocated(ElectrostaticMap)) then |
220 |
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allocate(ElectrostaticMap(nAtypes)) |
221 |
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endif |
222 |
< |
|
222 |
> |
|
223 |
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end if |
224 |
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|
225 |
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if (myATID .gt. size(ElectrostaticMap)) then |
226 |
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status = -1 |
227 |
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return |
228 |
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endif |
229 |
< |
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229 |
> |
|
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! set the values for ElectrostaticMap for this atom type: |
231 |
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|
232 |
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ElectrostaticMap(myATID)%c_ident = c_ident |
234 |
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ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
235 |
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ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
236 |
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ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
237 |
< |
|
237 |
> |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
238 |
> |
|
239 |
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end subroutine newElectrostaticType |
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|
241 |
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subroutine setCharge(c_ident, charge, status) |
263 |
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call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
264 |
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status = -1 |
265 |
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return |
266 |
< |
endif |
266 |
> |
endif |
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|
268 |
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ElectrostaticMap(myATID)%charge = charge |
269 |
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end subroutine setCharge |
354 |
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status = -1 |
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return |
356 |
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endif |
357 |
< |
|
357 |
> |
|
358 |
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do i = 1, 3 |
359 |
< |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
360 |
< |
quadrupole_moments(i) |
361 |
< |
enddo |
359 |
> |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
360 |
> |
quadrupole_moments(i) |
361 |
> |
enddo |
362 |
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|
363 |
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end subroutine setQuadrupoleMoments |
364 |
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|
365 |
< |
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365 |
> |
|
366 |
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function getCharge(atid) result (c) |
367 |
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integer, intent(in) :: atid |
368 |
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integer :: localError |
369 |
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real(kind=dp) :: c |
370 |
< |
|
370 |
> |
|
371 |
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if (.not.allocated(ElectrostaticMap)) then |
372 |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
373 |
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return |
374 |
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end if |
375 |
< |
|
375 |
> |
|
376 |
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
377 |
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call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
378 |
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return |
379 |
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endif |
380 |
< |
|
380 |
> |
|
381 |
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c = ElectrostaticMap(atid)%charge |
382 |
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end function getCharge |
383 |
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|
385 |
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integer, intent(in) :: atid |
386 |
|
integer :: localError |
387 |
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real(kind=dp) :: dm |
388 |
< |
|
388 |
> |
|
389 |
|
if (.not.allocated(ElectrostaticMap)) then |
390 |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
391 |
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return |
392 |
|
end if |
393 |
< |
|
393 |
> |
|
394 |
|
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
395 |
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
396 |
|
return |
397 |
|
endif |
398 |
< |
|
398 |
> |
|
399 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
400 |
|
end function getDipoleMoment |
401 |
|
|
402 |
< |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
402 |
> |
subroutine checkSummationMethod() |
403 |
> |
|
404 |
> |
if (.not.haveDefaultCutoff) then |
405 |
> |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
406 |
> |
endif |
407 |
> |
|
408 |
> |
rcuti = 1.0d0 / defaultCutoff |
409 |
> |
rcuti2 = rcuti*rcuti |
410 |
> |
rcuti3 = rcuti2*rcuti |
411 |
> |
rcuti4 = rcuti2*rcuti2 |
412 |
> |
|
413 |
> |
if (screeningMethod .eq. DAMPED) then |
414 |
> |
if (.not.haveDampingAlpha) then |
415 |
> |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
416 |
> |
endif |
417 |
> |
|
418 |
> |
if (.not.haveDefaultCutoff) then |
419 |
> |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
420 |
> |
endif |
421 |
> |
|
422 |
> |
constEXP = exp(-alpha2*defaultCutoff2) |
423 |
> |
invRootPi = 0.56418958354775628695d0 |
424 |
> |
alphaPi = 2.0d0*dampingAlpha*invRootPi |
425 |
> |
f0c = derfc(dampingAlpha*defaultCutoff) |
426 |
> |
f1c = alphaPi*defaultCutoff*constEXP + f0c |
427 |
> |
f2c = alphaPi*2.0d0*alpha2*constEXP |
428 |
> |
f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff |
429 |
> |
endif |
430 |
> |
|
431 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
432 |
> |
if (haveDielectric) then |
433 |
> |
defaultCutoff2 = defaultCutoff*defaultCutoff |
434 |
> |
preRF = (dielectric-1.0d0) / & |
435 |
> |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
436 |
> |
preRF2 = 2.0d0*preRF |
437 |
> |
else |
438 |
> |
call handleError("checkSummationMethod", "Dielectric not set") |
439 |
> |
endif |
440 |
> |
|
441 |
> |
endif |
442 |
> |
|
443 |
> |
summationMethodChecked = .true. |
444 |
> |
end subroutine checkSummationMethod |
445 |
> |
|
446 |
> |
|
447 |
> |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
448 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
449 |
< |
|
449 |
> |
|
450 |
|
logical, intent(in) :: do_pot |
451 |
< |
|
451 |
> |
|
452 |
|
integer, intent(in) :: atom1, atom2 |
453 |
|
integer :: localError |
454 |
|
|
455 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
455 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
456 |
|
real(kind=dp), intent(in), dimension(3) :: d |
457 |
|
real(kind=dp), intent(inout) :: vpair |
458 |
< |
real(kind=dp), intent(inout), dimension(3) :: fpair |
458 |
> |
real(kind=dp), intent(inout), dimension(3) :: fpair |
459 |
|
|
460 |
|
real( kind = dp ) :: pot |
461 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
462 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
463 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
464 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
465 |
< |
|
465 |
> |
|
466 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
467 |
|
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
468 |
|
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
470 |
|
|
471 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
472 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
473 |
+ |
logical :: i_is_Tap, j_is_Tap |
474 |
|
integer :: me1, me2, id1, id2 |
475 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
476 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
478 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
479 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
480 |
|
real (kind=dp) :: cx2, cy2, cz2 |
481 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
481 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
482 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
483 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
483 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
484 |
|
real (kind=dp) :: xhat, yhat, zhat |
485 |
|
real (kind=dp) :: dudx, dudy, dudz |
342 |
– |
real (kind=dp) :: drdxj, drdyj, drdzj |
486 |
|
real (kind=dp) :: scale, sc2, bigR |
487 |
+ |
real (kind=dp) :: varEXP |
488 |
+ |
real (kind=dp) :: pot_term |
489 |
+ |
real (kind=dp) :: preVal, rfVal |
490 |
+ |
real (kind=dp) :: f13, f134 |
491 |
|
|
492 |
|
if (.not.allocated(ElectrostaticMap)) then |
493 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
494 |
|
return |
495 |
|
end if |
496 |
|
|
497 |
+ |
if (.not.summationMethodChecked) then |
498 |
+ |
call checkSummationMethod() |
499 |
+ |
endif |
500 |
+ |
|
501 |
|
#ifdef IS_MPI |
502 |
|
me1 = atid_Row(atom1) |
503 |
|
me2 = atid_Col(atom2) |
509 |
|
!! some variables we'll need independent of electrostatic type: |
510 |
|
|
511 |
|
riji = 1.0d0 / rij |
512 |
< |
|
512 |
> |
|
513 |
|
xhat = d(1) * riji |
514 |
|
yhat = d(2) * riji |
515 |
|
zhat = d(3) * riji |
516 |
|
|
366 |
– |
drdxj = xhat |
367 |
– |
drdyj = yhat |
368 |
– |
drdzj = zhat |
369 |
– |
|
517 |
|
!! logicals |
371 |
– |
|
518 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
519 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
520 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
521 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
522 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
523 |
|
|
524 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
525 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
526 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
527 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
528 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
529 |
|
|
530 |
|
if (i_is_Charge) then |
531 |
|
q_i = ElectrostaticMap(me1)%charge |
532 |
|
endif |
533 |
< |
|
533 |
> |
|
534 |
|
if (i_is_Dipole) then |
535 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
536 |
|
#ifdef IS_MPI |
547 |
|
if (i_is_SplitDipole) then |
548 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
549 |
|
endif |
550 |
< |
|
550 |
> |
|
551 |
|
endif |
552 |
|
|
553 |
|
if (i_is_Quadrupole) then |
580 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
581 |
|
endif |
582 |
|
|
435 |
– |
|
583 |
|
if (j_is_Charge) then |
584 |
|
q_j = ElectrostaticMap(me2)%charge |
585 |
|
endif |
586 |
< |
|
586 |
> |
|
587 |
|
if (j_is_Dipole) then |
588 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
589 |
|
#ifdef IS_MPI |
595 |
|
uz_j(2) = eFrame(6,atom2) |
596 |
|
uz_j(3) = eFrame(9,atom2) |
597 |
|
#endif |
598 |
< |
ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj |
598 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
599 |
|
|
600 |
|
if (j_is_SplitDipole) then |
601 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
631 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
632 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
633 |
|
endif |
634 |
< |
|
634 |
> |
|
635 |
|
epot = 0.0_dp |
636 |
|
dudx = 0.0_dp |
637 |
|
dudy = 0.0_dp |
648 |
|
if (i_is_Charge) then |
649 |
|
|
650 |
|
if (j_is_Charge) then |
651 |
< |
|
652 |
< |
vterm = pre11 * q_i * q_j * riji |
651 |
> |
if (screeningMethod .eq. DAMPED) then |
652 |
> |
f0 = derfc(dampingAlpha*rij) |
653 |
> |
varEXP = exp(-alpha2*rij*rij) |
654 |
> |
f1 = alphaPi*rij*varEXP + f0 |
655 |
> |
endif |
656 |
> |
|
657 |
> |
preVal = pre11 * q_i * q_j |
658 |
> |
|
659 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
660 |
> |
vterm = preVal * (riji*f0 - rcuti*f0c) |
661 |
> |
|
662 |
> |
dudr = -sw * preVal * riji * riji * f1 |
663 |
> |
|
664 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
665 |
> |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
666 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
667 |
> |
|
668 |
> |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
669 |
> |
|
670 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
671 |
> |
rfVal = preRF*rij*rij |
672 |
> |
vterm = preVal * ( riji + rfVal ) |
673 |
> |
|
674 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
675 |
> |
|
676 |
> |
else |
677 |
> |
vterm = preVal * riji*f0 |
678 |
> |
|
679 |
> |
dudr = - sw * preVal * riji*riji*f1 |
680 |
> |
|
681 |
> |
endif |
682 |
> |
|
683 |
|
vpair = vpair + vterm |
684 |
|
epot = epot + sw*vterm |
685 |
|
|
686 |
< |
dudr = - sw * vterm * riji |
686 |
> |
dudx = dudx + dudr * xhat |
687 |
> |
dudy = dudy + dudr * yhat |
688 |
> |
dudz = dudz + dudr * zhat |
689 |
|
|
511 |
– |
dudx = dudx + dudr * drdxj |
512 |
– |
dudy = dudy + dudr * drdyj |
513 |
– |
dudz = dudz + dudr * drdzj |
514 |
– |
|
690 |
|
endif |
691 |
|
|
692 |
|
if (j_is_Dipole) then |
693 |
< |
|
694 |
< |
if (j_is_SplitDipole) then |
695 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
696 |
< |
ri = 1.0_dp / BigR |
697 |
< |
scale = rij * ri |
523 |
< |
else |
524 |
< |
ri = riji |
525 |
< |
scale = 1.0_dp |
693 |
> |
if (screeningMethod .eq. DAMPED) then |
694 |
> |
f0 = derfc(dampingAlpha*rij) |
695 |
> |
varEXP = exp(-alpha2*rij*rij) |
696 |
> |
f1 = alphaPi*rij*varEXP + f0 |
697 |
> |
f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
698 |
|
endif |
699 |
|
|
528 |
– |
ri2 = ri * ri |
529 |
– |
ri3 = ri2 * ri |
530 |
– |
sc2 = scale * scale |
531 |
– |
|
700 |
|
pref = pre12 * q_i * mu_j |
533 |
– |
vterm = - pref * ct_j * ri2 * scale |
534 |
– |
vpair = vpair + vterm |
535 |
– |
epot = epot + sw * vterm |
701 |
|
|
702 |
< |
!! this has a + sign in the () because the rij vector is |
703 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
704 |
< |
!! as the point dipole, which is atom j in this case. |
702 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
703 |
> |
ri2 = riji * riji |
704 |
> |
ri3 = ri2 * riji |
705 |
> |
|
706 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
707 |
> |
vpair = vpair + vterm |
708 |
> |
epot = epot + sw*vterm |
709 |
> |
|
710 |
> |
!! this has a + sign in the () because the rij vector is |
711 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
712 |
> |
!! as the point dipole, which is atom j in this case. |
713 |
> |
|
714 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
715 |
> |
preRF2*uz_j(1) ) |
716 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
717 |
> |
preRF2*uz_j(2) ) |
718 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
719 |
> |
preRF2*uz_j(3) ) |
720 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
721 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
722 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
723 |
|
|
724 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
725 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
726 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
724 |
> |
else |
725 |
> |
if (j_is_SplitDipole) then |
726 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
727 |
> |
ri = 1.0_dp / BigR |
728 |
> |
scale = rij * ri |
729 |
> |
else |
730 |
> |
ri = riji |
731 |
> |
scale = 1.0_dp |
732 |
> |
endif |
733 |
> |
|
734 |
> |
ri2 = ri * ri |
735 |
> |
ri3 = ri2 * ri |
736 |
> |
sc2 = scale * scale |
737 |
|
|
738 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
739 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
740 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
741 |
< |
|
738 |
> |
pot_term = ri2 * scale * f1 |
739 |
> |
vterm = - pref * ct_j * pot_term |
740 |
> |
vpair = vpair + vterm |
741 |
> |
epot = epot + sw*vterm |
742 |
> |
|
743 |
> |
!! this has a + sign in the () because the rij vector is |
744 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
745 |
> |
!! as the point dipole, which is atom j in this case. |
746 |
> |
|
747 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - & |
748 |
> |
ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
749 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - & |
750 |
> |
ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
751 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - & |
752 |
> |
ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
753 |
> |
|
754 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat |
755 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat |
756 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat |
757 |
> |
|
758 |
> |
endif |
759 |
|
endif |
760 |
|
|
761 |
|
if (j_is_Quadrupole) then |
762 |
+ |
if (screeningMethod .eq. DAMPED) then |
763 |
+ |
f0 = derfc(dampingAlpha*rij) |
764 |
+ |
varEXP = exp(-alpha2*rij*rij) |
765 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
766 |
+ |
f2 = alphaPi*2.0d0*alpha2*varEXP |
767 |
+ |
f3 = f2*rij*rij*rij |
768 |
+ |
f4 = 2.0d0*alpha2*f2*rij |
769 |
+ |
endif |
770 |
+ |
|
771 |
|
ri2 = riji * riji |
772 |
|
ri3 = ri2 * riji |
773 |
|
ri4 = ri2 * ri2 |
775 |
|
cy2 = cy_j * cy_j |
776 |
|
cz2 = cz_j * cz_j |
777 |
|
|
778 |
< |
|
779 |
< |
pref = pre14 * q_i / 1.0_dp |
561 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
778 |
> |
pref = pre14 * q_i / 3.0_dp |
779 |
> |
pot_term = ri3*(qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
780 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
781 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
782 |
+ |
vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2) |
783 |
|
vpair = vpair + vterm |
784 |
< |
epot = epot + sw * vterm |
566 |
< |
|
567 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
568 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
569 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
570 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
571 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
572 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
573 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
574 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
575 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
576 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
577 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
578 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
784 |
> |
epot = epot + sw*vterm |
785 |
|
|
786 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
787 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
788 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
789 |
< |
|
790 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
791 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
792 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
793 |
< |
|
794 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
795 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
796 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
786 |
> |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
787 |
> |
sw*pref*ri4 * ( & |
788 |
> |
qxx_j*(2.0_dp*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
789 |
> |
qyy_j*(2.0_dp*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
790 |
> |
qzz_j*(2.0_dp*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) & |
791 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
792 |
> |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
793 |
> |
sw*pref*ri4 * ( & |
794 |
> |
qxx_j*(2.0_dp*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
795 |
> |
qyy_j*(2.0_dp*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
796 |
> |
qzz_j*(2.0_dp*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) & |
797 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
798 |
> |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
799 |
> |
sw*pref*ri4 * ( & |
800 |
> |
qxx_j*(2.0_dp*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
801 |
> |
qyy_j*(2.0_dp*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
802 |
> |
qzz_j*(2.0_dp*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) & |
803 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
804 |
> |
|
805 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*xhat) & |
806 |
> |
* (3.0d0*f1 + f3) ) |
807 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*yhat) & |
808 |
> |
* (3.0d0*f1 + f3) ) |
809 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*zhat) & |
810 |
> |
* (3.0d0*f1 + f3) ) |
811 |
> |
|
812 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*xhat) & |
813 |
> |
* (3.0d0*f1 + f3) ) |
814 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*yhat) & |
815 |
> |
* (3.0d0*f1 + f3) ) |
816 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*zhat) & |
817 |
> |
* (3.0d0*f1 + f3) ) |
818 |
> |
|
819 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*xhat) & |
820 |
> |
* (3.0d0*f1 + f3) ) |
821 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*yhat) & |
822 |
> |
* (3.0d0*f1 + f3) ) |
823 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*zhat) & |
824 |
> |
* (3.0d0*f1 + f3) ) |
825 |
> |
|
826 |
|
endif |
592 |
– |
|
827 |
|
endif |
828 |
< |
|
828 |
> |
|
829 |
|
if (i_is_Dipole) then |
596 |
– |
|
597 |
– |
if (j_is_Charge) then |
830 |
|
|
831 |
< |
if (i_is_SplitDipole) then |
832 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
833 |
< |
ri = 1.0_dp / BigR |
834 |
< |
scale = rij * ri |
835 |
< |
else |
836 |
< |
ri = riji |
605 |
< |
scale = 1.0_dp |
831 |
> |
if (j_is_Charge) then |
832 |
> |
if (screeningMethod .eq. DAMPED) then |
833 |
> |
f0 = derfc(dampingAlpha*rij) |
834 |
> |
varEXP = exp(-alpha2*rij*rij) |
835 |
> |
f1 = alphaPi*rij*varEXP + f0 |
836 |
> |
f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
837 |
|
endif |
838 |
< |
|
608 |
< |
ri2 = ri * ri |
609 |
< |
ri3 = ri2 * ri |
610 |
< |
sc2 = scale * scale |
611 |
< |
|
838 |
> |
|
839 |
|
pref = pre12 * q_j * mu_i |
840 |
< |
vterm = pref * ct_i * ri2 * scale |
841 |
< |
vpair = vpair + vterm |
842 |
< |
epot = epot + sw * vterm |
840 |
> |
|
841 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
842 |
> |
ri2 = riji * riji |
843 |
> |
ri3 = ri2 * riji |
844 |
> |
|
845 |
> |
pot_term = ri2*f1 - rcuti2*f1c |
846 |
> |
vterm = pref * ct_i * pot_term |
847 |
> |
vpair = vpair + vterm |
848 |
> |
epot = epot + sw*vterm |
849 |
> |
|
850 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) ) |
851 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) ) |
852 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) ) |
853 |
> |
|
854 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
855 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
856 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
857 |
|
|
858 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
859 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
860 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
858 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
859 |
> |
ri2 = riji * riji |
860 |
> |
ri3 = ri2 * riji |
861 |
|
|
862 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
863 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
864 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
865 |
< |
endif |
866 |
< |
|
867 |
< |
if (j_is_Dipole) then |
862 |
> |
!! might need a -(f1c-f0c) or dct_i/dr in the derivative term... |
863 |
> |
pot_term = ri2*f1 - rcuti2*f1c + & |
864 |
> |
(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff ) |
865 |
> |
vterm = pref * ct_i * pot_term |
866 |
> |
vpair = vpair + vterm |
867 |
> |
epot = epot + sw*vterm |
868 |
> |
|
869 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) & |
870 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
871 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) & |
872 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
873 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) & |
874 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
875 |
> |
|
876 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
877 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
878 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
879 |
> |
|
880 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
881 |
> |
ri2 = riji * riji |
882 |
> |
ri3 = ri2 * riji |
883 |
|
|
884 |
< |
if (i_is_SplitDipole) then |
885 |
< |
if (j_is_SplitDipole) then |
886 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
887 |
< |
else |
888 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
889 |
< |
endif |
890 |
< |
ri = 1.0_dp / BigR |
891 |
< |
scale = rij * ri |
884 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
885 |
> |
vpair = vpair + vterm |
886 |
> |
epot = epot + sw*vterm |
887 |
> |
|
888 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
889 |
> |
preRF2*uz_i(1) ) |
890 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
891 |
> |
preRF2*uz_i(2) ) |
892 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
893 |
> |
preRF2*uz_i(3) ) |
894 |
> |
|
895 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
896 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
897 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
898 |
> |
|
899 |
|
else |
900 |
< |
if (j_is_SplitDipole) then |
901 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
900 |
> |
if (i_is_SplitDipole) then |
901 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
902 |
|
ri = 1.0_dp / BigR |
903 |
< |
scale = rij * ri |
904 |
< |
else |
903 |
> |
scale = rij * ri |
904 |
> |
else |
905 |
|
ri = riji |
906 |
|
scale = 1.0_dp |
907 |
|
endif |
908 |
+ |
|
909 |
+ |
ri2 = ri * ri |
910 |
+ |
ri3 = ri2 * ri |
911 |
+ |
sc2 = scale * scale |
912 |
+ |
|
913 |
+ |
pot_term = ri2 * f1 * scale |
914 |
+ |
vterm = pref * ct_i * pot_term |
915 |
+ |
vpair = vpair + vterm |
916 |
+ |
epot = epot + sw*vterm |
917 |
+ |
|
918 |
+ |
dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - & |
919 |
+ |
ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
920 |
+ |
dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - & |
921 |
+ |
ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
922 |
+ |
dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - & |
923 |
+ |
ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
924 |
+ |
|
925 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat |
926 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat |
927 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat |
928 |
|
endif |
929 |
+ |
endif |
930 |
+ |
|
931 |
+ |
if (j_is_Dipole) then |
932 |
+ |
if (screeningMethod .eq. DAMPED) then |
933 |
+ |
f0 = derfc(dampingAlpha*rij) |
934 |
+ |
varEXP = exp(-alpha2*rij*rij) |
935 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
936 |
+ |
f2 = alphaPi*2.0d0*alpha2*varEXP |
937 |
+ |
f3 = f2*rij*rij*rij |
938 |
+ |
f4 = 2.0d0*alpha2*f3*rij*rij |
939 |
+ |
endif |
940 |
|
|
941 |
|
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
942 |
< |
|
943 |
< |
ri2 = ri * ri |
944 |
< |
ri3 = ri2 * ri |
942 |
> |
|
943 |
> |
ri2 = riji * riji |
944 |
> |
ri3 = ri2 * riji |
945 |
|
ri4 = ri2 * ri2 |
652 |
– |
sc2 = scale * scale |
653 |
– |
|
654 |
– |
pref = pre22 * mu_i * mu_j |
655 |
– |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
656 |
– |
vpair = vpair + vterm |
657 |
– |
epot = epot + sw * vterm |
946 |
|
|
947 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
947 |
> |
pref = pre22 * mu_i * mu_j |
948 |
|
|
949 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
950 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
951 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
949 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
950 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
951 |
> |
preRF2*ct_ij ) |
952 |
> |
vpair = vpair + vterm |
953 |
> |
epot = epot + sw*vterm |
954 |
> |
|
955 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
956 |
> |
|
957 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
958 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
959 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
960 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
961 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
962 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
963 |
> |
|
964 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
965 |
> |
- preRF2*uz_j(1)) |
966 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
967 |
> |
- preRF2*uz_j(2)) |
968 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
969 |
> |
- preRF2*uz_j(3)) |
970 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
971 |
> |
- preRF2*uz_i(1)) |
972 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
973 |
> |
- preRF2*uz_i(2)) |
974 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
975 |
> |
- preRF2*uz_i(3)) |
976 |
|
|
977 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
978 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
979 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
977 |
> |
else |
978 |
> |
if (i_is_SplitDipole) then |
979 |
> |
if (j_is_SplitDipole) then |
980 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
981 |
> |
else |
982 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
983 |
> |
endif |
984 |
> |
ri = 1.0_dp / BigR |
985 |
> |
scale = rij * ri |
986 |
> |
else |
987 |
> |
if (j_is_SplitDipole) then |
988 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
989 |
> |
ri = 1.0_dp / BigR |
990 |
> |
scale = rij * ri |
991 |
> |
else |
992 |
> |
ri = riji |
993 |
> |
scale = 1.0_dp |
994 |
> |
endif |
995 |
> |
endif |
996 |
> |
|
997 |
> |
sc2 = scale * scale |
998 |
|
|
999 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1000 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1001 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1002 |
< |
endif |
999 |
> |
pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1000 |
> |
vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 ) |
1001 |
> |
vpair = vpair + vterm |
1002 |
> |
epot = epot + sw*vterm |
1003 |
> |
|
1004 |
> |
f13 = f1+f3 |
1005 |
> |
f134 = f13 + f4 |
1006 |
> |
|
1007 |
> |
!!$ dudx = dudx + sw*pref * ( ri4*scale*( & |
1008 |
> |
!!$ 3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 & |
1009 |
> |
!!$ - pot_term*f3) & |
1010 |
> |
!!$ + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 & |
1011 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1012 |
> |
!!$ dudy = dudy + sw*pref * ( ri4*scale*( & |
1013 |
> |
!!$ 3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 & |
1014 |
> |
!!$ - pot_term*f3) & |
1015 |
> |
!!$ + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 & |
1016 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1017 |
> |
!!$ dudz = dudz + sw*pref * ( ri4*scale*( & |
1018 |
> |
!!$ 3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 & |
1019 |
> |
!!$ - pot_term*f3) & |
1020 |
> |
!!$ + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 & |
1021 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1022 |
|
|
1023 |
+ |
dudx = dudx + sw*pref * ( ri4*scale*( & |
1024 |
+ |
15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - & |
1025 |
+ |
3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) ) |
1026 |
+ |
dudy = dudy + sw*pref * ( ri4*scale*( & |
1027 |
+ |
15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - & |
1028 |
+ |
3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) ) |
1029 |
+ |
dudz = dudz + sw*pref * ( ri4*scale*( & |
1030 |
+ |
15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - & |
1031 |
+ |
3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) ) |
1032 |
+ |
|
1033 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * & |
1034 |
+ |
( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 ) |
1035 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * & |
1036 |
+ |
( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 ) |
1037 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * & |
1038 |
+ |
( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 ) |
1039 |
+ |
|
1040 |
+ |
duduz_j(1) = duduz_j(1) + sw*pref * & |
1041 |
+ |
( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 ) |
1042 |
+ |
duduz_j(2) = duduz_j(2) + sw*pref * & |
1043 |
+ |
( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 ) |
1044 |
+ |
duduz_j(3) = duduz_j(3) + sw*pref * & |
1045 |
+ |
( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 ) |
1046 |
+ |
endif |
1047 |
+ |
endif |
1048 |
|
endif |
1049 |
|
|
1050 |
|
if (i_is_Quadrupole) then |
1051 |
|
if (j_is_Charge) then |
1052 |
< |
|
1052 |
> |
if (screeningMethod .eq. DAMPED) then |
1053 |
> |
f0 = derfc(dampingAlpha*rij) |
1054 |
> |
varEXP = exp(-alpha2*rij*rij) |
1055 |
> |
f1 = alphaPi*rij*varEXP + f0 |
1056 |
> |
f2 = alphaPi*2.0d0*alpha2*varEXP |
1057 |
> |
f3 = f2*rij*rij*rij |
1058 |
> |
f4 = 2.0d0*alpha2*f2*rij |
1059 |
> |
endif |
1060 |
> |
|
1061 |
|
ri2 = riji * riji |
1062 |
|
ri3 = ri2 * riji |
1063 |
|
ri4 = ri2 * ri2 |
1064 |
|
cx2 = cx_i * cx_i |
1065 |
|
cy2 = cy_i * cy_i |
1066 |
|
cz2 = cz_i * cz_i |
1067 |
< |
|
1068 |
< |
pref = pre14 * q_j / 1.0_dp |
1069 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1070 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1071 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1067 |
> |
|
1068 |
> |
pref = pre14 * q_j / 3.0_dp |
1069 |
> |
pot_term = ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1070 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1071 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1072 |
> |
vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2) |
1073 |
|
vpair = vpair + vterm |
1074 |
< |
epot = epot + sw * vterm |
1074 |
> |
epot = epot + sw*vterm |
1075 |
|
|
1076 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
1077 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1078 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1079 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1080 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
1081 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1082 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1083 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1084 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
1085 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1086 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1087 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1076 |
> |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
1077 |
> |
sw*pref*ri4 * ( & |
1078 |
> |
qxx_i*(2.0_dp*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
1079 |
> |
qyy_i*(2.0_dp*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
1080 |
> |
qzz_i*(2.0_dp*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) & |
1081 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1082 |
> |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
1083 |
> |
sw*pref*ri4 * ( & |
1084 |
> |
qxx_i*(2.0_dp*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
1085 |
> |
qyy_i*(2.0_dp*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
1086 |
> |
qzz_i*(2.0_dp*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) & |
1087 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1088 |
> |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
1089 |
> |
sw*pref*ri4 * ( & |
1090 |
> |
qxx_i*(2.0_dp*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
1091 |
> |
qyy_i*(2.0_dp*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
1092 |
> |
qzz_i*(2.0_dp*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) & |
1093 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1094 |
|
|
1095 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
1096 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
1097 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
1095 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*xhat) & |
1096 |
> |
* (3.0d0*f1 + f3) ) |
1097 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*yhat) & |
1098 |
> |
* (3.0d0*f1 + f3) ) |
1099 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*zhat) & |
1100 |
> |
* (3.0d0*f1 + f3) ) |
1101 |
|
|
1102 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
1103 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
1104 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
1102 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*xhat) & |
1103 |
> |
* (3.0d0*f1 + f3) ) |
1104 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*yhat) & |
1105 |
> |
* (3.0d0*f1 + f3) ) |
1106 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*zhat) & |
1107 |
> |
* (3.0d0*f1 + f3) ) |
1108 |
|
|
1109 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
1110 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
1111 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
1109 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*xhat) & |
1110 |
> |
* (3.0d0*f1 + f3) ) |
1111 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*yhat) & |
1112 |
> |
* (3.0d0*f1 + f3) ) |
1113 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*zhat) & |
1114 |
> |
* (3.0d0*f1 + f3) ) |
1115 |
> |
|
1116 |
|
endif |
1117 |
|
endif |
1118 |
< |
|
1119 |
< |
|
1118 |
> |
|
1119 |
> |
|
1120 |
|
if (do_pot) then |
1121 |
|
#ifdef IS_MPI |
1122 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1123 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1122 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1123 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1124 |
|
#else |
1125 |
|
pot = pot + epot |
1126 |
|
#endif |
1127 |
|
endif |
1128 |
< |
|
1128 |
> |
|
1129 |
|
#ifdef IS_MPI |
1130 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
1131 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
1132 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
1133 |
< |
|
1133 |
> |
|
1134 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
1135 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
1136 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
1137 |
< |
|
1137 |
> |
|
1138 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1139 |
|
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1140 |
|
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1169 |
|
f(1,atom1) = f(1,atom1) + dudx |
1170 |
|
f(2,atom1) = f(2,atom1) + dudy |
1171 |
|
f(3,atom1) = f(3,atom1) + dudz |
1172 |
< |
|
1172 |
> |
|
1173 |
|
f(1,atom2) = f(1,atom2) - dudx |
1174 |
|
f(2,atom2) = f(2,atom2) - dudy |
1175 |
|
f(3,atom2) = f(3,atom2) - dudz |
1176 |
< |
|
1176 |
> |
|
1177 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1178 |
|
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1179 |
|
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1205 |
|
endif |
1206 |
|
|
1207 |
|
#endif |
1208 |
< |
|
1208 |
> |
|
1209 |
|
#ifdef IS_MPI |
1210 |
|
id1 = AtomRowToGlobal(atom1) |
1211 |
|
id2 = AtomColToGlobal(atom2) |
1215 |
|
#endif |
1216 |
|
|
1217 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1218 |
< |
|
1218 |
> |
|
1219 |
|
fpair(1) = fpair(1) + dudx |
1220 |
|
fpair(2) = fpair(2) + dudy |
1221 |
|
fpair(3) = fpair(3) + dudz |
1224 |
|
|
1225 |
|
return |
1226 |
|
end subroutine doElectrostaticPair |
1227 |
< |
|
1227 |
> |
|
1228 |
> |
subroutine destroyElectrostaticTypes() |
1229 |
> |
|
1230 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1231 |
> |
|
1232 |
> |
end subroutine destroyElectrostaticTypes |
1233 |
> |
|
1234 |
> |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
1235 |
> |
logical, intent(in) :: do_pot |
1236 |
> |
integer, intent(in) :: atom1 |
1237 |
> |
integer :: atid1 |
1238 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1239 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
1240 |
> |
real(kind=dp) :: mu1, c1 |
1241 |
> |
real(kind=dp) :: preVal, epot, mypot |
1242 |
> |
real(kind=dp) :: eix, eiy, eiz |
1243 |
> |
|
1244 |
> |
! this is a local only array, so we use the local atom type id's: |
1245 |
> |
atid1 = atid(atom1) |
1246 |
> |
|
1247 |
> |
if (.not.summationMethodChecked) then |
1248 |
> |
call checkSummationMethod() |
1249 |
> |
endif |
1250 |
> |
|
1251 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
1252 |
> |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1253 |
> |
mu1 = getDipoleMoment(atid1) |
1254 |
> |
|
1255 |
> |
preVal = pre22 * preRF2 * mu1*mu1 |
1256 |
> |
mypot = mypot - 0.5d0*preVal |
1257 |
> |
|
1258 |
> |
! The self-correction term adds into the reaction field vector |
1259 |
> |
|
1260 |
> |
eix = preVal * eFrame(3,atom1) |
1261 |
> |
eiy = preVal * eFrame(6,atom1) |
1262 |
> |
eiz = preVal * eFrame(9,atom1) |
1263 |
> |
|
1264 |
> |
! once again, this is self-self, so only the local arrays are needed |
1265 |
> |
! even for MPI jobs: |
1266 |
> |
|
1267 |
> |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1268 |
> |
eFrame(9,atom1)*eiy |
1269 |
> |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1270 |
> |
eFrame(3,atom1)*eiz |
1271 |
> |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1272 |
> |
eFrame(6,atom1)*eix |
1273 |
> |
|
1274 |
> |
endif |
1275 |
> |
|
1276 |
> |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
1277 |
> |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
1278 |
> |
if (ElectrostaticMap(atid1)%is_Charge) then |
1279 |
> |
c1 = getCharge(atid1) |
1280 |
> |
|
1281 |
> |
if (screeningMethod .eq. DAMPED) then |
1282 |
> |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1283 |
> |
dampingAlpha*invRootPi) * c1 * c1 |
1284 |
> |
|
1285 |
> |
else |
1286 |
> |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1287 |
> |
|
1288 |
> |
endif |
1289 |
> |
endif |
1290 |
> |
endif |
1291 |
> |
|
1292 |
> |
return |
1293 |
> |
end subroutine self_self |
1294 |
> |
|
1295 |
> |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
1296 |
> |
f, t, do_pot) |
1297 |
> |
logical, intent(in) :: do_pot |
1298 |
> |
integer, intent(in) :: atom1 |
1299 |
> |
integer, intent(in) :: atom2 |
1300 |
> |
logical :: i_is_Charge, j_is_Charge |
1301 |
> |
logical :: i_is_Dipole, j_is_Dipole |
1302 |
> |
integer :: atid1 |
1303 |
> |
integer :: atid2 |
1304 |
> |
real(kind=dp), intent(in) :: rij |
1305 |
> |
real(kind=dp), intent(in) :: sw |
1306 |
> |
real(kind=dp), intent(in), dimension(3) :: d |
1307 |
> |
real(kind=dp), intent(inout) :: vpair |
1308 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1309 |
> |
real(kind=dp), dimension(3,nLocal) :: f |
1310 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
1311 |
> |
real (kind = dp), dimension(3) :: duduz_i |
1312 |
> |
real (kind = dp), dimension(3) :: duduz_j |
1313 |
> |
real (kind = dp), dimension(3) :: uz_i |
1314 |
> |
real (kind = dp), dimension(3) :: uz_j |
1315 |
> |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
1316 |
> |
real(kind=dp) :: xhat, yhat, zhat |
1317 |
> |
real(kind=dp) :: ct_i, ct_j |
1318 |
> |
real(kind=dp) :: ri2, ri3, riji, vterm |
1319 |
> |
real(kind=dp) :: pref, preVal, rfVal, myPot |
1320 |
> |
real(kind=dp) :: dudx, dudy, dudz, dudr |
1321 |
> |
|
1322 |
> |
if (.not.summationMethodChecked) then |
1323 |
> |
call checkSummationMethod() |
1324 |
> |
endif |
1325 |
> |
|
1326 |
> |
dudx = 0.0d0 |
1327 |
> |
dudy = 0.0d0 |
1328 |
> |
dudz = 0.0d0 |
1329 |
> |
|
1330 |
> |
riji = 1.0d0/rij |
1331 |
> |
|
1332 |
> |
xhat = d(1) * riji |
1333 |
> |
yhat = d(2) * riji |
1334 |
> |
zhat = d(3) * riji |
1335 |
> |
|
1336 |
> |
! this is a local only array, so we use the local atom type id's: |
1337 |
> |
atid1 = atid(atom1) |
1338 |
> |
atid2 = atid(atom2) |
1339 |
> |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
1340 |
> |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
1341 |
> |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
1342 |
> |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
1343 |
> |
|
1344 |
> |
if (i_is_Charge.and.j_is_Charge) then |
1345 |
> |
q_i = ElectrostaticMap(atid1)%charge |
1346 |
> |
q_j = ElectrostaticMap(atid2)%charge |
1347 |
> |
|
1348 |
> |
preVal = pre11 * q_i * q_j |
1349 |
> |
rfVal = preRF*rij*rij |
1350 |
> |
vterm = preVal * rfVal |
1351 |
> |
|
1352 |
> |
myPot = myPot + sw*vterm |
1353 |
> |
|
1354 |
> |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1355 |
> |
|
1356 |
> |
dudx = dudx + dudr * xhat |
1357 |
> |
dudy = dudy + dudr * yhat |
1358 |
> |
dudz = dudz + dudr * zhat |
1359 |
> |
|
1360 |
> |
elseif (i_is_Charge.and.j_is_Dipole) then |
1361 |
> |
q_i = ElectrostaticMap(atid1)%charge |
1362 |
> |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
1363 |
> |
uz_j(1) = eFrame(3,atom2) |
1364 |
> |
uz_j(2) = eFrame(6,atom2) |
1365 |
> |
uz_j(3) = eFrame(9,atom2) |
1366 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
1367 |
> |
|
1368 |
> |
ri2 = riji * riji |
1369 |
> |
ri3 = ri2 * riji |
1370 |
> |
|
1371 |
> |
pref = pre12 * q_i * mu_j |
1372 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1373 |
> |
myPot = myPot + sw*vterm |
1374 |
> |
|
1375 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1376 |
> |
- preRF2*uz_j(1) ) |
1377 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1378 |
> |
- preRF2*uz_j(2) ) |
1379 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1380 |
> |
- preRF2*uz_j(3) ) |
1381 |
> |
|
1382 |
> |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1383 |
> |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
1384 |
> |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
1385 |
> |
|
1386 |
> |
elseif (i_is_Dipole.and.j_is_Charge) then |
1387 |
> |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
1388 |
> |
q_j = ElectrostaticMap(atid2)%charge |
1389 |
> |
uz_i(1) = eFrame(3,atom1) |
1390 |
> |
uz_i(2) = eFrame(6,atom1) |
1391 |
> |
uz_i(3) = eFrame(9,atom1) |
1392 |
> |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
1393 |
> |
|
1394 |
> |
ri2 = riji * riji |
1395 |
> |
ri3 = ri2 * riji |
1396 |
> |
|
1397 |
> |
pref = pre12 * q_j * mu_i |
1398 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1399 |
> |
myPot = myPot + sw*vterm |
1400 |
> |
|
1401 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1402 |
> |
- preRF2*uz_i(1) ) |
1403 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1404 |
> |
- preRF2*uz_i(2) ) |
1405 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1406 |
> |
- preRF2*uz_i(3) ) |
1407 |
> |
|
1408 |
> |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
1409 |
> |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
1410 |
> |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
1411 |
> |
|
1412 |
> |
endif |
1413 |
> |
|
1414 |
> |
|
1415 |
> |
! accumulate the forces and torques resulting from the self term |
1416 |
> |
f(1,atom1) = f(1,atom1) + dudx |
1417 |
> |
f(2,atom1) = f(2,atom1) + dudy |
1418 |
> |
f(3,atom1) = f(3,atom1) + dudz |
1419 |
> |
|
1420 |
> |
f(1,atom2) = f(1,atom2) - dudx |
1421 |
> |
f(2,atom2) = f(2,atom2) - dudy |
1422 |
> |
f(3,atom2) = f(3,atom2) - dudz |
1423 |
> |
|
1424 |
> |
if (i_is_Dipole) then |
1425 |
> |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1426 |
> |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1427 |
> |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1428 |
> |
elseif (j_is_Dipole) then |
1429 |
> |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1430 |
> |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1431 |
> |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1432 |
> |
endif |
1433 |
> |
|
1434 |
> |
return |
1435 |
> |
end subroutine rf_self_excludes |
1436 |
> |
|
1437 |
|
end module electrostatic_module |