1 |
mmeineke |
377 |
module reaction_field |
2 |
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use force_globals |
3 |
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use definitions |
4 |
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use atype_module |
5 |
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use vector_class |
6 |
chuckv |
460 |
use simulation |
7 |
chuckv |
901 |
use status |
8 |
mmeineke |
377 |
#ifdef IS_MPI |
9 |
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use mpiSimulation |
10 |
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#endif |
11 |
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implicit none |
12 |
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13 |
mmeineke |
626 |
PRIVATE |
14 |
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15 |
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real(kind=dp), save :: rrf = 1.0_dp |
16 |
mmeineke |
377 |
real(kind=dp), save :: rt |
17 |
mmeineke |
626 |
real(kind=dp), save :: dielect = 1.0_dp |
18 |
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real(kind=dp), save :: rrfsq = 1.0_dp |
19 |
mmeineke |
377 |
real(kind=dp), save :: pre |
20 |
chuckv |
901 |
logical, save :: haveCutoffs = .false. |
21 |
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logical, save :: haveMomentMap = .false. |
22 |
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logical, save :: haveDielectric = .false. |
23 |
mmeineke |
377 |
|
24 |
chuckv |
901 |
type :: MomentList |
25 |
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real(kind=DP) :: dipole_moment = 0.0_DP |
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end type MomentList |
27 |
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28 |
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type(MomentList), dimension(:),allocatable :: MomentMap |
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30 |
mmeineke |
626 |
PUBLIC::initialize_rf |
31 |
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PUBLIC::setCutoffsRF |
32 |
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PUBLIC::accumulate_rf |
33 |
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PUBLIC::accumulate_self_rf |
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PUBLIC::reaction_field_final |
35 |
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PUBLIC::rf_correct_forces |
36 |
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37 |
mmeineke |
377 |
contains |
38 |
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39 |
mmeineke |
626 |
subroutine initialize_rf(this_dielect) |
40 |
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real(kind=dp), intent(in) :: this_dielect |
41 |
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42 |
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dielect = this_dielect |
43 |
mmeineke |
377 |
|
44 |
mmeineke |
626 |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
45 |
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46 |
chuckv |
901 |
haveDielectric = .true. |
47 |
mmeineke |
626 |
|
48 |
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return |
49 |
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end subroutine initialize_rf |
50 |
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51 |
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subroutine setCutoffsRF( this_rrf, this_rt ) |
52 |
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53 |
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real(kind=dp), intent(in) :: this_rrf, this_rt |
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55 |
mmeineke |
377 |
rrf = this_rrf |
56 |
mmeineke |
626 |
rt = this_rt |
57 |
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58 |
mmeineke |
377 |
rrfsq = rrf * rrf |
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pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
60 |
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|
61 |
chuckv |
901 |
haveCutoffs = .true. |
62 |
gezelter |
394 |
|
63 |
mmeineke |
626 |
end subroutine setCutoffsRF |
64 |
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65 |
chuckv |
901 |
subroutine createMomentMap(status) |
66 |
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integer :: nAtypes |
67 |
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integer :: status |
68 |
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integer :: i |
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real (kind=DP) :: thisDP |
70 |
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logical :: thisProperty |
71 |
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72 |
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status = 0 |
73 |
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74 |
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nAtypes = getSize(atypes) |
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76 |
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if (nAtypes == 0) then |
77 |
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status = -1 |
78 |
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return |
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end if |
80 |
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81 |
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if (.not. allocated(MomentMap)) then |
82 |
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allocate(MomentMap(nAtypes)) |
83 |
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endif |
84 |
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85 |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_DP", thisProperty) |
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89 |
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if (thisProperty) then |
90 |
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call getElementProperty(atypes, i, "dipole_moment", thisDP) |
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MomentMap(i)%dipole_moment = thisDP |
92 |
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endif |
93 |
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end do |
95 |
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haveMomentMap = .true. |
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end subroutine createMomentMap |
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100 |
gezelter |
1160 |
subroutine accumulate_rf(atom1, atom2, rij, u_l, taper) |
101 |
mmeineke |
377 |
|
102 |
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integer, intent(in) :: atom1, atom2 |
103 |
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real (kind = dp), intent(in) :: rij |
104 |
chuckv |
898 |
real (kind = dp), dimension(3,nLocal) :: u_l |
105 |
mmeineke |
377 |
|
106 |
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integer :: me1, me2 |
107 |
gezelter |
1160 |
real (kind = dp), intent(in) :: taper |
108 |
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real (kind = dp):: mu1, mu2 |
109 |
mmeineke |
377 |
real (kind = dp), dimension(3) :: ul1 |
110 |
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real (kind = dp), dimension(3) :: ul2 |
111 |
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112 |
chuckv |
901 |
integer :: localError |
113 |
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114 |
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if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
115 |
mmeineke |
377 |
write(default_error,*) 'Reaction field not initialized!' |
116 |
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return |
117 |
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endif |
118 |
chuckv |
901 |
|
119 |
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if (.not.haveMomentMap) then |
120 |
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localError = 0 |
121 |
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call createMomentMap(localError) |
122 |
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if ( localError .ne. 0 ) then |
123 |
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call handleError("reaction-field", "MomentMap creation failed!") |
124 |
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return |
125 |
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end if |
126 |
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endif |
127 |
mmeineke |
377 |
|
128 |
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129 |
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#ifdef IS_MPI |
130 |
gezelter |
1160 |
me1 = atid_Row(atom1) |
131 |
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ul1(1) = u_l_Row(1,atom1) |
132 |
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ul1(2) = u_l_Row(2,atom1) |
133 |
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ul1(3) = u_l_Row(3,atom1) |
134 |
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135 |
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me2 = atid_Col(atom2) |
136 |
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ul2(1) = u_l_Col(1,atom2) |
137 |
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ul2(2) = u_l_Col(2,atom2) |
138 |
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ul2(3) = u_l_Col(3,atom2) |
139 |
mmeineke |
377 |
#else |
140 |
gezelter |
1160 |
me1 = atid(atom1) |
141 |
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ul1(1) = u_l(1,atom1) |
142 |
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ul1(2) = u_l(2,atom1) |
143 |
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ul1(3) = u_l(3,atom1) |
144 |
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145 |
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me2 = atid(atom2) |
146 |
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ul2(1) = u_l(1,atom2) |
147 |
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ul2(2) = u_l(2,atom2) |
148 |
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ul2(3) = u_l(3,atom2) |
149 |
mmeineke |
377 |
#endif |
150 |
gezelter |
1160 |
|
151 |
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mu1 = MomentMap(me1)%dipole_moment |
152 |
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mu2 = MomentMap(me2)%dipole_moment |
153 |
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154 |
mmeineke |
377 |
#ifdef IS_MPI |
155 |
gezelter |
1160 |
rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
156 |
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rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
157 |
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rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
158 |
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159 |
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rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
160 |
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rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
161 |
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rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
162 |
mmeineke |
377 |
#else |
163 |
gezelter |
1160 |
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
164 |
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rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
165 |
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rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
166 |
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167 |
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rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
168 |
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rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
169 |
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rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
170 |
mmeineke |
377 |
#endif |
171 |
gezelter |
1160 |
|
172 |
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173 |
mmeineke |
377 |
return |
174 |
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end subroutine accumulate_rf |
175 |
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176 |
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subroutine accumulate_self_rf(atom1, mu1, u_l) |
177 |
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178 |
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integer, intent(in) :: atom1 |
179 |
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real(kind=dp), intent(in) :: mu1 |
180 |
chuckv |
898 |
real(kind=dp), dimension(3,nLocal) :: u_l |
181 |
mmeineke |
377 |
|
182 |
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!! should work for both MPI and non-MPI version since this is not pairwise. |
183 |
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rf(1,atom1) = rf(1,atom1) + u_l(1,atom1)*mu1 |
184 |
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rf(2,atom1) = rf(2,atom1) + u_l(2,atom1)*mu1 |
185 |
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rf(3,atom1) = rf(3,atom1) + u_l(3,atom1)*mu1 |
186 |
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187 |
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return |
188 |
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end subroutine accumulate_self_rf |
189 |
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190 |
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subroutine reaction_field_final(a1, mu1, u_l, rfpot, t, do_pot) |
191 |
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192 |
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integer, intent(in) :: a1 |
193 |
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real (kind=dp), intent(in) :: mu1 |
194 |
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real (kind=dp), intent(inout) :: rfpot |
195 |
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logical, intent(in) :: do_pot |
196 |
chuckv |
898 |
real (kind = dp), dimension(3,nLocal) :: u_l |
197 |
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real (kind = dp), dimension(3,nLocal) :: t |
198 |
mmeineke |
377 |
|
199 |
chuckv |
901 |
integer :: localError |
200 |
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|
201 |
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if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
202 |
mmeineke |
377 |
write(default_error,*) 'Reaction field not initialized!' |
203 |
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return |
204 |
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endif |
205 |
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206 |
chuckv |
901 |
if (.not.haveMomentMap) then |
207 |
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localError = 0 |
208 |
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call createMomentMap(localError) |
209 |
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if ( localError .ne. 0 ) then |
210 |
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call handleError("reaction-field", "MomentMap creation failed!") |
211 |
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return |
212 |
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end if |
213 |
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endif |
214 |
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215 |
mmeineke |
377 |
! compute torques on dipoles: |
216 |
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! pre converts from mu in units of debye to kcal/mol |
217 |
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|
218 |
gezelter |
394 |
! The torque contribution is dipole cross reaction_field |
219 |
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|
220 |
mmeineke |
377 |
t(1,a1) = t(1,a1) + pre*mu1*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1)) |
221 |
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t(2,a1) = t(2,a1) + pre*mu1*(u_l(3,a1)*rf(1,a1) - u_l(1,a1)*rf(3,a1)) |
222 |
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t(3,a1) = t(3,a1) + pre*mu1*(u_l(1,a1)*rf(2,a1) - u_l(2,a1)*rf(1,a1)) |
223 |
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224 |
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! the potential contribution is -1/2 dipole dot reaction_field |
225 |
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226 |
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if (do_pot) then |
227 |
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rfpot = rfpot - 0.5d0 * pre * mu1 * & |
228 |
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(rf(1,a1)*u_l(1,a1) + rf(2,a1)*u_l(2,a1) + rf(3,a1)*u_l(3,a1)) |
229 |
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endif |
230 |
chrisfen |
999 |
|
231 |
mmeineke |
377 |
return |
232 |
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end subroutine reaction_field_final |
233 |
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|
234 |
gezelter |
1192 |
subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, taper, f, fpair) |
235 |
mmeineke |
377 |
|
236 |
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integer, intent(in) :: atom1, atom2 |
237 |
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real(kind=dp), dimension(3), intent(in) :: d |
238 |
gezelter |
1160 |
real(kind=dp), intent(in) :: rij, taper |
239 |
chuckv |
898 |
real( kind = dp ), dimension(3,nLocal) :: u_l |
240 |
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real( kind = dp ), dimension(3,nLocal) :: f |
241 |
gezelter |
1192 |
real( kind = dp ), dimension(3), intent(inout) :: fpair |
242 |
mmeineke |
377 |
|
243 |
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real (kind = dp), dimension(3) :: ul1 |
244 |
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real (kind = dp), dimension(3) :: ul2 |
245 |
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real (kind = dp) :: dtdr |
246 |
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real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
247 |
gezelter |
730 |
integer :: me1, me2, id1, id2 |
248 |
mmeineke |
377 |
real (kind = dp) :: mu1, mu2 |
249 |
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|
250 |
chuckv |
901 |
integer :: localError |
251 |
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|
252 |
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if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
253 |
mmeineke |
377 |
write(default_error,*) 'Reaction field not initialized!' |
254 |
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return |
255 |
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endif |
256 |
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|
257 |
chuckv |
901 |
if (.not.haveMomentMap) then |
258 |
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localError = 0 |
259 |
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call createMomentMap(localError) |
260 |
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if ( localError .ne. 0 ) then |
261 |
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call handleError("reaction-field", "MomentMap creation failed!") |
262 |
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return |
263 |
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end if |
264 |
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endif |
265 |
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|
266 |
mmeineke |
377 |
if (rij.le.rrf) then |
267 |
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268 |
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if (rij.lt.rt) then |
269 |
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dtdr = 0.0d0 |
270 |
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else |
271 |
chrisfen |
999 |
! write(*,*) 'rf correct in taper region' |
272 |
mmeineke |
377 |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
273 |
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endif |
274 |
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275 |
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#ifdef IS_MPI |
276 |
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me1 = atid_Row(atom1) |
277 |
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ul1(1) = u_l_Row(1,atom1) |
278 |
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ul1(2) = u_l_Row(2,atom1) |
279 |
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ul1(3) = u_l_Row(3,atom1) |
280 |
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281 |
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me2 = atid_Col(atom2) |
282 |
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ul2(1) = u_l_Col(1,atom2) |
283 |
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ul2(2) = u_l_Col(2,atom2) |
284 |
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ul2(3) = u_l_Col(3,atom2) |
285 |
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#else |
286 |
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me1 = atid(atom1) |
287 |
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ul1(1) = u_l(1,atom1) |
288 |
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ul1(2) = u_l(2,atom1) |
289 |
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ul1(3) = u_l(3,atom1) |
290 |
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291 |
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me2 = atid(atom2) |
292 |
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ul2(1) = u_l(1,atom2) |
293 |
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ul2(2) = u_l(2,atom2) |
294 |
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ul2(3) = u_l(3,atom2) |
295 |
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#endif |
296 |
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|
297 |
chuckv |
901 |
mu1 = MomentMap(me1)%dipole_moment |
298 |
|
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mu2 = MomentMap(me2)%dipole_moment |
299 |
mmeineke |
377 |
|
300 |
|
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
301 |
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|
302 |
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dudx = - pre*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
303 |
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dudy = - pre*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
304 |
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dudz = - pre*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
305 |
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|
306 |
|
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#ifdef IS_MPI |
307 |
|
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f_Row(1,atom1) = f_Row(1,atom1) + dudx |
308 |
|
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f_Row(2,atom1) = f_Row(2,atom1) + dudy |
309 |
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f_Row(3,atom1) = f_Row(3,atom1) + dudz |
310 |
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|
311 |
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f_Col(1,atom2) = f_Col(1,atom2) - dudx |
312 |
|
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f_Col(2,atom2) = f_Col(2,atom2) - dudy |
313 |
|
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f_Col(3,atom2) = f_Col(3,atom2) - dudz |
314 |
|
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#else |
315 |
|
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f(1,atom1) = f(1,atom1) + dudx |
316 |
|
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f(2,atom1) = f(2,atom1) + dudy |
317 |
|
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f(3,atom1) = f(3,atom1) + dudz |
318 |
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|
319 |
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f(1,atom2) = f(1,atom2) - dudx |
320 |
|
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f(2,atom2) = f(2,atom2) - dudy |
321 |
|
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f(3,atom2) = f(3,atom2) - dudz |
322 |
|
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#endif |
323 |
gezelter |
611 |
|
324 |
gezelter |
730 |
#ifdef IS_MPI |
325 |
gezelter |
1192 |
id1 = tagRow(atom1) |
326 |
|
|
id2 = tagColumn(atom2) |
327 |
gezelter |
730 |
#else |
328 |
gezelter |
1192 |
id1 = atom1 |
329 |
|
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id2 = atom2 |
330 |
gezelter |
730 |
#endif |
331 |
gezelter |
1192 |
|
332 |
|
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
333 |
|
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|
334 |
|
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fpair(1) = fpair(1) + dudx |
335 |
|
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fpair(2) = fpair(2) + dudy |
336 |
|
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fpair(3) = fpair(3) + dudz |
337 |
|
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|
338 |
|
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endif |
339 |
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|
340 |
|
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end if |
341 |
mmeineke |
377 |
return |
342 |
|
|
end subroutine rf_correct_forces |
343 |
|
|
end module reaction_field |