[ViewVC] Diff of: group/trunk/OOPSE-4/src/UseTheForce/DarkSide/LJ.F90

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/LJ.F90 (file contents):
Revision 2317 by chrisfen, Wed Sep 21 17:20:14 2005 UTC vs.
Revision 2497 by chuckv, Wed Dec 7 19:58:18 2005 UTC

#	Line 43 \| Line 43
43		!! Calculates Long Range forces Lennard-Jones interactions.
44		!! @author Charles F. Vardeman II
45		!! @author Matthew Meineke
46	<	!! @version $Id: LJ.F90,v 1.15 2005-09-21 17:20:14 chrisfen Exp $, $Date: 2005-09-21 17:20:14 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $
46	>	!! @version $Id: LJ.F90,v 1.20 2005-12-07 19:58:18 chuckv Exp $, $Date: 2005-12-07 19:58:18 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $
47
48
49		module lj
#	Line 51 \| Line 51 \| module lj
51		use vector_class
52		use simulation
53		use status
54	+	use fForceOptions
55		#ifdef IS_MPI
56		use mpiSimulation
57		#endif
#	Line 58 \| Line 59 \| module lj
59
60		implicit none
61		PRIVATE
62	+	#define __FORTRAN90
63	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
64
65		integer, parameter :: DP = selected_real_kind(15)
66
#	Line 77 \| Line 80 \| module lj
80		end type LJtype
81
82		type, private :: LJList
83	<	integer :: nLJtypes = 0
83	>	integer :: Nljtypes = 0
84		integer :: currentLJtype = 0
85		type(LJtype), pointer :: LJtypes(:) => null()
86		integer, pointer :: atidToLJtype(:) => null()
#	Line 100 \| Line 103 \| module lj
103
104		public :: newLJtype
105		public :: setLJDefaultCutoff
103	–	public :: setLJUniformCutoff
104	–	public :: setLJCutoffByTypes
106		public :: getSigma
107		public :: getEpsilon
107	–	public :: useGeometricMixing
108		public :: do_lj_pair
109		public :: destroyLJtypes
110
#	Line 157 \| Line 157 \| contains
157		defaultCutoff = thisRcut
158		defaultShift = shiftedPot
159		haveDefaultCutoff = .true.
160	<	call createMixingMap()
161	<	end subroutine setLJDefaultCutoff
162	<
163	<	subroutine setLJUniformCutoff(thisRcut, shiftedPot)
164	<	real(kind=dp), intent(in) :: thisRcut
165	<	logical, intent(in) :: shiftedPot
166	<	integer :: nLJtypes, i, j
167	<
168	<	if (LJMap%currentLJtype == 0) then
169	<	call handleError("LJ", "No members in LJMap")
170	<	return
160	>	!we only want to build LJ Mixing map if LJ is being used.
161	>	if(LJMap%nLJTypes /= 0) then
162	>	call createMixingMap()
163		end if
164	<
173	<	nLJtypes = LJMap%nLJtypes
174	<	if (.not. allocated(MixingMap)) then
175	<	allocate(MixingMap(nLJtypes, nLJtypes))
176	<	endif
177	<
178	<	do i = 1, nLJtypes
179	<	do j = 1, nLJtypes
180	<	MixingMap(i,j)%rCut = thisRcut
181	<	MixingMap(i,j)%shiftedPot = shiftedPot
182	<	MixingMap(i,j)%rCutWasSet = .true.
183	<	enddo
184	<	enddo
185	<	call createMixingMap()
186	<	end subroutine setLJUniformCutoff
187	<
188	<	subroutine setLJCutoffByTypes(atid1, atid2, thisRcut, shiftedPot)
189	<	integer, intent(in) :: atid1, atid2
190	<	real(kind=dp), intent(in) :: thisRcut
191	<	logical, intent(in) :: shiftedPot
192	<	integer :: nLJtypes, ljt1, ljt2
193	<
194	<	if (LJMap%currentLJtype == 0) then
195	<	call handleError("LJ", "No members in LJMap")
196	<	return
197	<	end if
198	<
199	<	nLJtypes = LJMap%nLJtypes
200	<	if (.not. allocated(MixingMap)) then
201	<	allocate(MixingMap(nLJtypes, nLJtypes))
202	<	endif
203	<
204	<	ljt1 = LJMap%atidToLJtype(atid1)
205	<	ljt2 = LJMap%atidToLJtype(atid2)
206	<
207	<	MixingMap(ljt1,ljt2)%rCut = thisRcut
208	<	MixingMap(ljt1,ljt2)%shiftedPot = shiftedPot
209	<	MixingMap(ljt1,ljt2)%rCutWasSet = .true.
210	<	MixingMap(ljt2,ljt1)%rCut = thisRcut
211	<	MixingMap(ljt2,ljt1)%shiftedPot = shiftedPot
212	<	MixingMap(ljt2,ljt1)%rCutWasSet = .true.
164	>	end subroutine setLJDefaultCutoff
165
214	–	call createMixingMap()
215	–	end subroutine setLJCutoffByTypes
216	–
166		function getSigma(atid) result (s)
167		integer, intent(in) :: atid
168		integer :: ljt1
#	Line 244 \| Line 193 \| contains
193
194		end function getEpsilon
195
247	–	subroutine useGeometricMixing()
248	–	useGeometricDistanceMixing = .true.
249	–	haveMixingMap = .false.
250	–	return
251	–	end subroutine useGeometricMixing
252	–
196		subroutine createMixingMap()
197		integer :: nLJtypes, i, j
198		real ( kind = dp ) :: s1, s2, e1, e2
#	Line 267 \| Line 210 \| contains
210		allocate(MixingMap(nLJtypes, nLJtypes))
211		endif
212
213	+	useGeometricDistanceMixing = usesGeometricDistanceMixing()
214		do i = 1, nLJtypes
215
216		s1 = LJMap%LJtypes(i)%sigma
#	Line 292 \| Line 236 \| contains
236
237		MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6
238
239	<	if (MixingMap(i,j)%rCutWasSet) then
240	<	rcut6 = (MixingMap(i,j)%rcut)**6
239	>	if (haveDefaultCutoff) then
240	>	rcut6 = defaultCutoff**6
241	>	tp6 = MixingMap(i,j)%sigma6/rcut6
242	>	tp12 = tp6**2
243	>	MixingMap(i,j)%delta =-4.0_DPMixingMap(i,j)%epsilon(tp12 - tp6)
244	>	MixingMap(i,j)%shiftedPot = defaultShift
245		else
246	<	if (haveDefaultCutoff) then
247	<	rcut6 = defaultCutoff**6
248	<	doShift = defaultShift
301	<	else
302	<	call handleError("LJ", "No specified or default cutoff value!")
303	<	endif
304	<	endif
305	<
306	<	tp6 = MixingMap(i,j)%sigma6/rcut6
307	<	tp12 = tp6**2
308	<	MixingMap(i,j)%delta =-4.0_DPMixingMap(i,j)%epsilon(tp12 - tp6)
309	<	MixingMap(i,j)%shiftedPot = doShift
246	>	MixingMap(i,j)%delta = 0.0_DP
247	>	MixingMap(i,j)%shiftedPot = defaultShift
248	>	endif
249
250		if (i.ne.j) then
251		MixingMap(j,i)%sigma = MixingMap(i,j)%sigma
#	Line 326 \| Line 265 \| contains
265
266		end subroutine createMixingMap
267
268	<	subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
268	>	subroutine do_lj_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, &
269		pot, f, do_pot)
270	<
270	>
271		integer, intent(in) :: atom1, atom2
272		integer :: atid1, atid2, ljt1, ljt2
273	<	real( kind = dp ), intent(in) :: rij, r2
273	>	real( kind = dp ), intent(in) :: rij, r2, rcut
274		real( kind = dp ) :: pot, sw, vpair
275		real( kind = dp ), dimension(3,nLocal) :: f
276		real( kind = dp ), intent(in), dimension(3) :: d
#	Line 344 \| Line 283 \| contains
283		real( kind = dp ) :: pot_temp, dudr
284		real( kind = dp ) :: sigma6
285		real( kind = dp ) :: epsilon
286	<	real( kind = dp ) :: r6
287	<	real( kind = dp ) :: t6
288	<	real( kind = dp ) :: t12
286	>	real( kind = dp ) :: r6, rc6
287	>	real( kind = dp ) :: t6, tp6
288	>	real( kind = dp ) :: t12, tp12
289		real( kind = dp ) :: delta
290		logical :: isSoftCore, shiftedPot
291		integer :: id1, id2, localError
#	Line 382 \| Line 321 \| contains
321
322		pot_temp = 4.0E0_DP * epsilon * t6
323		if (shiftedPot) then
324	+	rc6 = rcut**6
325	+	tp6 = sigma6 / rc6
326	+	delta =-4.0_DPepsilon(tp6)
327		pot_temp = pot_temp + delta
328		endif
329
#	Line 392 \| Line 334 \| contains
334		else
335		pot_temp = 4.0E0_DP * epsilon * (t12 - t6)
336		if (shiftedPot) then
337	+	rc6 = rcut**6
338	+	tp6 = sigma6 / rc6
339	+	tp12 = tp6*tp6
340	+	delta =-4.0_DPepsilon(tp12 - tp6)
341		pot_temp = pot_temp + delta
342		endif
343
#	Line 410 \| Line 356 \| contains
356
357		#ifdef IS_MPI
358		if (do_pot) then
359	<	pot_Row(atom1) = pot_Row(atom1) + swpot_temp0.5
360	<	pot_Col(atom2) = pot_Col(atom2) + swpot_temp0.5
359	>	pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + swpot_temp0.5
360	>	pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + swpot_temp0.5
361		endif
362
363		f_Row(1,atom1) = f_Row(1,atom1) + fx

Diff Legend

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/LJ.F90 (file contents): Revision 2317 by chrisfen, Wed Sep 21 17:20:14 2005 UTC vs. Revision 2497 by chuckv, Wed Dec 7 19:58:18 2005 UTC

Diff Legend

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/LJ.F90 (file contents):
Revision 2317 by chrisfen, Wed Sep 21 17:20:14 2005 UTC vs.
Revision 2497 by chuckv, Wed Dec 7 19:58:18 2005 UTC