| 7 |
|
!! Corresponds to the force field defined in ssd_FF.cpp |
| 8 |
|
!! @author Charles F. Vardeman II |
| 9 |
|
!! @author Matthew Meineke |
| 10 |
< |
!! @version $Id: calc_sticky_pair.F90,v 1.1 2003-03-12 14:29:15 gezelter Exp $, $Date: 2003-03-12 14:29:15 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
| 10 |
> |
!! @author Christopher Fennel |
| 11 |
> |
!! @author J. Daniel Gezelter |
| 12 |
> |
!! @version $Id: calc_sticky_pair.F90,v 1.2 2003-03-12 15:17:52 gezelter Exp $, $Date: 2003-03-12 15:17:52 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
| 13 |
|
|
| 14 |
+ |
module sticky_pair |
| 15 |
|
|
| 13 |
– |
|
| 14 |
– |
module ssd_ff |
| 16 |
|
use simulation |
| 17 |
|
use definitions |
| 18 |
< |
use generic_atypes |
| 18 |
> |
use forceGlobals |
| 19 |
|
#ifdef IS_MPI |
| 20 |
|
use mpiSimulation |
| 21 |
|
#endif |
| 22 |
+ |
|
| 23 |
|
implicit none |
| 24 |
+ |
|
| 25 |
|
PRIVATE |
| 26 |
|
|
| 27 |
< |
!! Number of lj_atypes in lj_atype_list |
| 28 |
< |
integer, save :: n_atypes = 0 |
| 27 |
> |
logical, save :: sticky_initialized = .false. |
| 28 |
> |
real( kind = dp ), save :: SSD_w0 |
| 29 |
> |
real( kind = dp ), save :: SSD_v0 |
| 30 |
> |
real( kind = dp ), save :: SSD_rl |
| 31 |
> |
real( kind = dp ), save :: SSD_ru |
| 32 |
> |
real( kind = dp ), save :: SSD_rup |
| 33 |
|
|
| 34 |
< |
!! Global list of lj atypes in simulation |
| 35 |
< |
type (ssd_atype), pointer :: ListHead => null() |
| 29 |
< |
type (ssd_atype), pointer :: ListTail => null() |
| 34 |
> |
public :: initialize_sticky |
| 35 |
> |
public :: do_sticky_pair |
| 36 |
|
|
| 31 |
– |
|
| 32 |
– |
!! LJ mixing array |
| 33 |
– |
type (ssd_atype), dimension(:,:), pointer :: Mixed => null() |
| 34 |
– |
|
| 35 |
– |
|
| 36 |
– |
!! Neighbor list and commom arrays |
| 37 |
– |
!! This should eventally get moved to a neighbor list type |
| 38 |
– |
integer, allocatable, dimension(:) :: point |
| 39 |
– |
integer, allocatable, dimension(:) :: list |
| 40 |
– |
integer, parameter :: listMultiplier = 80 |
| 41 |
– |
integer :: nListAllocs = 0 |
| 42 |
– |
integer, parameter :: maxListAllocs = 5 |
| 43 |
– |
|
| 44 |
– |
logical, save :: firstTime = .True. |
| 45 |
– |
|
| 46 |
– |
!! Atype identity pointer lists |
| 47 |
– |
#ifdef IS_MPI |
| 48 |
– |
!! Row lj_atype pointer list |
| 49 |
– |
type (ssd_identPtrList), dimension(:), pointer :: identPtrListRow => null() |
| 50 |
– |
!! Column lj_atype pointer list |
| 51 |
– |
type (ssd_identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
| 52 |
– |
#else |
| 53 |
– |
type( ssd_identPtrList ), dimension(:), pointer :: identPtrList => null() |
| 54 |
– |
#endif |
| 55 |
– |
|
| 56 |
– |
|
| 57 |
– |
!! Logical has lj force field module been initialized? |
| 58 |
– |
logical, save :: isFFinit = .false. |
| 59 |
– |
|
| 60 |
– |
|
| 61 |
– |
!! Public methods and data |
| 62 |
– |
public :: new_ssd_atype |
| 63 |
– |
public :: do_SSD_ff |
| 64 |
– |
public :: getSSDForce |
| 65 |
– |
public :: init_ssdFF |
| 66 |
– |
|
| 67 |
– |
|
| 68 |
– |
|
| 69 |
– |
|
| 37 |
|
contains |
| 38 |
|
|
| 39 |
< |
!! Adds a new lj_atype to the list. |
| 40 |
< |
subroutine new_ssd_atype(ident,mass,epsilon,sigma,dipoleMoment,& |
| 41 |
< |
hasDipole,v0,w0,status) |
| 42 |
< |
real( kind = dp ), intent(in) :: mass |
| 76 |
< |
real( kind = dp ), intent(in) :: epsilon |
| 77 |
< |
real( kind = dp ), intent(in) :: sigma |
| 78 |
< |
real( kind = dp ), intent(in) :: dipoleMoment |
| 79 |
< |
logical :: hasDipole |
| 80 |
< |
real( kind = dp ), intent(in) :: w0 |
| 81 |
< |
real( kind = dp ), intent(in) :: v0 |
| 82 |
< |
integer, intent(in) :: ident |
| 83 |
< |
integer, intent(out) :: status |
| 39 |
> |
subroutine initialize_sticky(sticky_w0, sticky_v0) |
| 40 |
> |
real( kind = dp ), intent(in) :: sticky_w0, sticky_v0 |
| 41 |
> |
|
| 42 |
> |
! we could pass all 5 parameters if we felt like it... |
| 43 |
|
|
| 44 |
< |
type (ssd_atype), pointer :: newSSD_atype |
| 45 |
< |
integer :: alloc_error |
| 46 |
< |
integer :: atype_counter = 0 |
| 47 |
< |
integer :: alloc_size |
| 48 |
< |
integer :: err_stat |
| 90 |
< |
status = 0 |
| 44 |
> |
SSD_w0 = sticky_w0 |
| 45 |
> |
SSD_v0 = sticky_v0 |
| 46 |
> |
SSD_rl = 2.75_DP |
| 47 |
> |
SSD_ru = 3.35_DP |
| 48 |
> |
SSD_rup = 4.0_DP |
| 49 |
|
|
| 50 |
+ |
sticky_initialized = .true. |
| 51 |
+ |
return |
| 52 |
+ |
end subroutine initialize_sticky |
| 53 |
|
|
| 54 |
+ |
subroutine do_sticky_pair(atom1, atom2, d, rij, A, pot, f, t) |
| 55 |
+ |
|
| 56 |
+ |
!! This routine does only the sticky portion of the SSD potential |
| 57 |
+ |
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
| 58 |
+ |
!! The Lennard-Jones and dipolar interaction must be handled separately. |
| 59 |
+ |
|
| 60 |
+ |
!! We assume that the rotation matrices have already been calculated |
| 61 |
+ |
!! and placed in the A array. |
| 62 |
+ |
|
| 63 |
+ |
!! i and j are pointers to the two SSD atoms |
| 64 |
|
|
| 65 |
< |
! allocate a new atype |
| 66 |
< |
allocate(newSSD_atype,stat=alloc_error) |
| 67 |
< |
if (alloc_error /= 0 ) then |
| 68 |
< |
status = -1 |
| 69 |
< |
return |
| 70 |
< |
end if |
| 65 |
> |
integer, intent(in) :: atom1, atom2 |
| 66 |
> |
real (kind=dp), intent(inout) :: rij |
| 67 |
> |
real (kind=dp), dimension(3), intent(in) :: d |
| 68 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 69 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 70 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 71 |
|
|
| 72 |
< |
! assign our new lj_atype information |
| 73 |
< |
newSSD_atype%lj_parms%mass = mass |
| 74 |
< |
newSSD_atype%lj_parms%epsilon = epsilon |
| 75 |
< |
newSSD_atype%lj_parms%sigma = sigma |
| 76 |
< |
newSSD_atype%lj_parms%sigma2 = sigma * sigma |
| 77 |
< |
newSSD_atype%lj_parms%sigma6 = newLJ_atype%sigma2 * newLJ_atype%sigma2 & |
| 78 |
< |
* newLJ_atype%sigma2 |
| 79 |
< |
newSSD_atype%dipoleMoment = dipoleMoment |
| 80 |
< |
newSSD_atype&hasDipole = hasDipole |
| 81 |
< |
newSSD_atype%w0 = w0 |
| 82 |
< |
newSSD_atype%v0 = v0 |
| 83 |
< |
! assume that this atype will be successfully added |
| 84 |
< |
newSSD_atype%atype_ident = ident |
| 85 |
< |
newSSD_atype%atype_number = n_SSD_atypes + 1 |
| 86 |
< |
|
| 87 |
< |
call add_atype(newSSD_atype,ListHead,ListTail,err_stat) |
| 117 |
< |
if (err_stat /= 0 ) then |
| 118 |
< |
status = -1 |
| 72 |
> |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
| 73 |
> |
real (kind=dp) :: r2, r3, r5, r6, s, sp, dsdr, dspdr |
| 74 |
> |
real (kind=dp) :: wi, wj, w, wip, wjp, wp |
| 75 |
> |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
| 76 |
> |
real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
| 77 |
> |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
| 78 |
> |
real (kind=dp) :: dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz |
| 79 |
> |
real (kind=dp) :: zif, zis, zjf, zjs, uglyi, uglyj |
| 80 |
> |
real (kind=dp) :: drdx, drdy, drdz |
| 81 |
> |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
| 82 |
> |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
| 83 |
> |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
| 84 |
> |
real (kind=dp) :: fxradial, fyradial, fzradial |
| 85 |
> |
|
| 86 |
> |
if (.not.sticky_initialized) then |
| 87 |
> |
write(*,*) 'Sticky forces not initialized!' |
| 88 |
|
return |
| 89 |
|
endif |
| 90 |
|
|
| 91 |
< |
n_ssd_atypes = n_ssd_atypes + 1 |
| 92 |
< |
|
| 93 |
< |
|
| 94 |
< |
end subroutine new_ssd_atype |
| 95 |
< |
|
| 96 |
< |
|
| 97 |
< |
subroutine init_ssdFF(nComponents,ident, status) |
| 98 |
< |
!! Number of components in ident array |
| 130 |
< |
integer, intent(inout) :: nComponents |
| 131 |
< |
!! Array of identities nComponents long corresponding to |
| 132 |
< |
!! ljatype ident. |
| 133 |
< |
integer, dimension(nComponents),intent(inout) :: ident |
| 134 |
< |
!! Result status, success = 0, error = -1 |
| 135 |
< |
integer, intent(out) :: Status |
| 136 |
< |
|
| 137 |
< |
integer :: alloc_stat |
| 138 |
< |
|
| 139 |
< |
integer :: thisStat |
| 140 |
< |
integer :: i |
| 141 |
< |
|
| 142 |
< |
integer :: myNode |
| 91 |
> |
r2 = rij*rij |
| 92 |
> |
r3 = r2*rij |
| 93 |
> |
r5 = r3*r2 |
| 94 |
> |
|
| 95 |
> |
drdx = d(1) / rij |
| 96 |
> |
drdy = d(2) / rij |
| 97 |
> |
drdz = d(3) / rij |
| 98 |
> |
|
| 99 |
|
#ifdef IS_MPI |
| 100 |
< |
integer, allocatable, dimension(:) :: identRow |
| 101 |
< |
integer, allocatable, dimension(:) :: identCol |
| 146 |
< |
integer :: nrow |
| 147 |
< |
integer :: ncol |
| 148 |
< |
#endif |
| 149 |
< |
status = 0 |
| 150 |
< |
|
| 151 |
< |
|
| 100 |
> |
! rotate the inter-particle separation into the two different |
| 101 |
> |
! body-fixed coordinate systems: |
| 102 |
|
|
| 103 |
< |
|
| 104 |
< |
!! if were're not in MPI, we just update ljatypePtrList |
| 105 |
< |
#ifndef IS_MPI |
| 156 |
< |
call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
| 157 |
< |
if ( thisStat /= 0 ) then |
| 158 |
< |
status = -1 |
| 159 |
< |
return |
| 160 |
< |
endif |
| 161 |
< |
|
| 162 |
< |
!! Allocate pointer lists |
| 163 |
< |
allocate(point(nComponents),stat=alloc_stat) |
| 164 |
< |
if (alloc_stat /=0) then |
| 165 |
< |
status = -1 |
| 166 |
< |
return |
| 167 |
< |
endif |
| 168 |
< |
|
| 169 |
< |
allocate(list(nComponents*listMultiplier),stat=alloc_stat) |
| 170 |
< |
if (alloc_stat /=0) then |
| 171 |
< |
status = -1 |
| 172 |
< |
return |
| 173 |
< |
endif |
| 103 |
> |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
| 104 |
> |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
| 105 |
> |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
| 106 |
|
|
| 107 |
< |
! if were're in MPI, we also have to worry about row and col lists |
| 107 |
> |
! negative sign because this is the vector from j to i: |
| 108 |
> |
|
| 109 |
> |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
| 110 |
> |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
| 111 |
> |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
| 112 |
|
#else |
| 113 |
< |
|
| 114 |
< |
! We can only set up forces if mpiSimulation has been setup. |
| 179 |
< |
if (.not. isMPISimSet()) then |
| 180 |
< |
write(default_error,*) "MPI is not set" |
| 181 |
< |
status = -1 |
| 182 |
< |
return |
| 183 |
< |
endif |
| 184 |
< |
nrow = getNrow(plan_row) |
| 185 |
< |
ncol = getNcol(plan_col) |
| 186 |
< |
mynode = getMyNode() |
| 187 |
< |
!! Allocate temperary arrays to hold gather information |
| 188 |
< |
allocate(identRow(nrow),stat=alloc_stat) |
| 189 |
< |
if (alloc_stat /= 0 ) then |
| 190 |
< |
status = -1 |
| 191 |
< |
return |
| 192 |
< |
endif |
| 193 |
< |
|
| 194 |
< |
allocate(identCol(ncol),stat=alloc_stat) |
| 195 |
< |
if (alloc_stat /= 0 ) then |
| 196 |
< |
status = -1 |
| 197 |
< |
return |
| 198 |
< |
endif |
| 199 |
< |
|
| 200 |
< |
!! Gather idents into row and column idents |
| 201 |
< |
|
| 202 |
< |
call gather(ident,identRow,plan_row) |
| 203 |
< |
call gather(ident,identCol,plan_col) |
| 113 |
> |
! rotate the inter-particle separation into the two different |
| 114 |
> |
! body-fixed coordinate systems: |
| 115 |
|
|
| 116 |
< |
|
| 117 |
< |
!! Create row and col pointer lists |
| 118 |
< |
|
| 119 |
< |
call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
| 120 |
< |
if (thisStat /= 0 ) then |
| 121 |
< |
status = -1 |
| 122 |
< |
return |
| 123 |
< |
endif |
| 124 |
< |
|
| 214 |
< |
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
| 215 |
< |
if (thisStat /= 0 ) then |
| 216 |
< |
status = -1 |
| 217 |
< |
return |
| 218 |
< |
endif |
| 219 |
< |
|
| 220 |
< |
!! free temporary ident arrays |
| 221 |
< |
if (allocated(identCol)) then |
| 222 |
< |
deallocate(identCol) |
| 223 |
< |
end if |
| 224 |
< |
if (allocated(identCol)) then |
| 225 |
< |
deallocate(identRow) |
| 226 |
< |
endif |
| 227 |
< |
|
| 228 |
< |
!! Allocate neighbor lists for mpi simulations. |
| 229 |
< |
if (.not. allocated(point)) then |
| 230 |
< |
allocate(point(nrow),stat=alloc_stat) |
| 231 |
< |
if (alloc_stat /=0) then |
| 232 |
< |
status = -1 |
| 233 |
< |
return |
| 234 |
< |
endif |
| 235 |
< |
|
| 236 |
< |
allocate(list(ncol*listMultiplier),stat=alloc_stat) |
| 237 |
< |
if (alloc_stat /=0) then |
| 238 |
< |
status = -1 |
| 239 |
< |
return |
| 240 |
< |
endif |
| 241 |
< |
else |
| 242 |
< |
deallocate(list) |
| 243 |
< |
deallocate(point) |
| 244 |
< |
allocate(point(nrow),stat=alloc_stat) |
| 245 |
< |
if (alloc_stat /=0) then |
| 246 |
< |
status = -1 |
| 247 |
< |
return |
| 248 |
< |
endif |
| 249 |
< |
|
| 250 |
< |
allocate(list(ncol*listMultiplier),stat=alloc_stat) |
| 251 |
< |
if (alloc_stat /=0) then |
| 252 |
< |
status = -1 |
| 253 |
< |
return |
| 254 |
< |
endif |
| 255 |
< |
endif |
| 256 |
< |
|
| 116 |
> |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
| 117 |
> |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
| 118 |
> |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
| 119 |
> |
|
| 120 |
> |
! negative sign because this is the vector from j to i: |
| 121 |
> |
|
| 122 |
> |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
| 123 |
> |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
| 124 |
> |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
| 125 |
|
#endif |
| 126 |
|
|
| 127 |
< |
call createMixingList(thisStat) |
| 128 |
< |
if (thisStat /= 0) then |
| 129 |
< |
status = -1 |
| 130 |
< |
return |
| 131 |
< |
endif |
| 132 |
< |
isFFinit = .true. |
| 133 |
< |
|
| 134 |
< |
|
| 135 |
< |
end subroutine init_ssdFF |
| 268 |
< |
|
| 269 |
< |
|
| 270 |
< |
|
| 271 |
< |
|
| 272 |
< |
|
| 273 |
< |
|
| 274 |
< |
subroutine createMixingList(status) |
| 275 |
< |
integer :: listSize |
| 276 |
< |
integer :: status |
| 277 |
< |
integer :: i |
| 278 |
< |
integer :: j |
| 279 |
< |
|
| 280 |
< |
integer :: outerCounter = 0 |
| 281 |
< |
integer :: innerCounter = 0 |
| 282 |
< |
type (lj_atype), pointer :: tmpPtrOuter => null() |
| 283 |
< |
type (lj_atype), pointer :: tmpPtrInner => null() |
| 284 |
< |
status = 0 |
| 285 |
< |
|
| 286 |
< |
listSize = getListLen(ListHead) |
| 287 |
< |
if (listSize == 0) then |
| 288 |
< |
status = -1 |
| 289 |
< |
return |
| 290 |
< |
end if |
| 291 |
< |
|
| 292 |
< |
|
| 293 |
< |
if (.not. associated(Mixed)) then |
| 294 |
< |
allocate(Mixed(listSize,listSize)) |
| 295 |
< |
else |
| 296 |
< |
status = -1 |
| 297 |
< |
return |
| 298 |
< |
end if |
| 299 |
< |
|
| 127 |
> |
xi2 = xi*xi |
| 128 |
> |
yi2 = yi*yi |
| 129 |
> |
zi2 = zi*zi |
| 130 |
> |
|
| 131 |
> |
xj2 = xj*xj |
| 132 |
> |
yj2 = yj*yj |
| 133 |
> |
zj2 = zj*zj |
| 134 |
> |
|
| 135 |
> |
call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
| 136 |
|
|
| 137 |
< |
|
| 138 |
< |
tmpPtrOuter => ListHead |
| 139 |
< |
tmpPtrInner => tmpPtrOuter%next |
| 304 |
< |
do while (associated(tmpPtrOuter)) |
| 305 |
< |
outerCounter = outerCounter + 1 |
| 306 |
< |
! do self mixing rule |
| 307 |
< |
Mixed(outerCounter,outerCounter)%sigma = tmpPtrOuter%sigma |
| 308 |
< |
|
| 309 |
< |
Mixed(outerCounter,outerCounter)%sigma2 = Mixed(outerCounter,outerCounter)%sigma & |
| 310 |
< |
* Mixed(outerCounter,outerCounter)%sigma |
| 311 |
< |
|
| 312 |
< |
Mixed(outerCounter,outerCounter)%sigma6 = Mixed(outerCounter,outerCounter)%sigma2 & |
| 313 |
< |
* Mixed(outerCounter,outerCounter)%sigma2 & |
| 314 |
< |
* Mixed(outerCounter,outerCounter)%sigma2 |
| 315 |
< |
|
| 316 |
< |
Mixed(outerCounter,outerCounter)%epsilon = tmpPtrOuter%epsilon |
| 317 |
< |
|
| 318 |
< |
innerCounter = outerCounter + 1 |
| 319 |
< |
do while (associated(tmpPtrInner)) |
| 320 |
< |
|
| 321 |
< |
Mixed(outerCounter,innerCounter)%sigma = & |
| 322 |
< |
calcLJMix("sigma",tmpPtrOuter%sigma, & |
| 323 |
< |
tmpPtrInner%sigma) |
| 324 |
< |
|
| 325 |
< |
Mixed(outerCounter,innerCounter)%sigma2 = & |
| 326 |
< |
Mixed(outerCounter,innerCounter)%sigma & |
| 327 |
< |
* Mixed(outerCounter,innerCounter)%sigma |
| 328 |
< |
|
| 329 |
< |
Mixed(outerCounter,innerCounter)%sigma6 = & |
| 330 |
< |
Mixed(outerCounter,innerCounter)%sigma2 & |
| 331 |
< |
* Mixed(outerCounter,innerCounter)%sigma2 & |
| 332 |
< |
* Mixed(outerCounter,innerCounter)%sigma2 |
| 333 |
< |
|
| 334 |
< |
Mixed(outerCounter,innerCounter)%epsilon = & |
| 335 |
< |
calcLJMix("epsilon",tmpPtrOuter%epsilon, & |
| 336 |
< |
tmpPtrInner%epsilon) |
| 337 |
< |
Mixed(innerCounter,outerCounter)%sigma = Mixed(outerCounter,innerCounter)%sigma |
| 338 |
< |
Mixed(innerCounter,outerCounter)%sigma2 = Mixed(outerCounter,innerCounter)%sigma2 |
| 339 |
< |
Mixed(innerCounter,outerCounter)%sigma6 = Mixed(outerCounter,innerCounter)%sigma6 |
| 340 |
< |
Mixed(innerCounter,outerCounter)%epsilon = Mixed(outerCounter,innerCounter)%epsilon |
| 341 |
< |
|
| 342 |
< |
|
| 343 |
< |
tmpPtrInner => tmpPtrInner%next |
| 344 |
< |
innerCounter = innerCounter + 1 |
| 345 |
< |
end do |
| 346 |
< |
! advance pointers |
| 347 |
< |
tmpPtrOuter => tmpPtrOuter%next |
| 348 |
< |
if (associated(tmpPtrOuter)) then |
| 349 |
< |
tmpPtrInner => tmpPtrOuter%next |
| 350 |
< |
endif |
| 351 |
< |
|
| 352 |
< |
end do |
| 353 |
< |
|
| 354 |
< |
end subroutine createMixingList |
| 355 |
< |
|
| 356 |
< |
|
| 357 |
< |
|
| 358 |
< |
|
| 359 |
< |
|
| 360 |
< |
|
| 361 |
< |
|
| 362 |
< |
|
| 363 |
< |
!! FORCE routine Calculates Lennard Jones forces. |
| 364 |
< |
!-------------------------------------------------------------> |
| 365 |
< |
subroutine do_ssd_ff(q,f,t,u,A,potE,do_pot) |
| 366 |
< |
!! Position array provided by C, dimensioned by getNlocal |
| 367 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 368 |
< |
!! Force array given to C, dimensioned by getNlocal |
| 369 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
| 370 |
< |
!! Torsion array given to C, dimensioned by getNlocal |
| 371 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: t |
| 372 |
< |
!! Dipole unit vectors given to C, dimensioned by getNlocal |
| 373 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: u |
| 374 |
< |
|
| 375 |
< |
|
| 376 |
< |
|
| 377 |
< |
!! rotational array -- 9 element matrix |
| 378 |
< |
!! 1 - Axx |
| 379 |
< |
!! 2 - Axy |
| 380 |
< |
!! 3 - Axz |
| 381 |
< |
!! 4 - Ayx |
| 382 |
< |
!! 5 - Ayy |
| 383 |
< |
!! 6 - Ayz |
| 384 |
< |
!! 7 - Azx |
| 385 |
< |
!! 8 - Azy |
| 386 |
< |
!! 9 - Azz |
| 387 |
< |
real( kind = dp ), dimension(9,getNlocal()) :: A |
| 388 |
< |
|
| 389 |
< |
real ( kind = dp ) :: potE |
| 390 |
< |
logical ( kind = 2) :: do_pot |
| 137 |
> |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
| 138 |
> |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
| 139 |
> |
w = wi+wj |
| 140 |
|
|
| 141 |
< |
type(ssd_atype), pointer :: Atype_i |
| 142 |
< |
type(ssd_atype), pointer :: Atype_j |
| 394 |
< |
|
| 395 |
< |
|
| 396 |
< |
!! Force from SSD due to (ndim,i-j(1) and j-i(2)) |
| 397 |
< |
real( kind = dp ), dimension(3,2) :: fl_ij_ji = 0.0_dp |
| 398 |
< |
!! Torsion from SSD due to (ndim,i-j(1) and j-i(2)) |
| 399 |
< |
real( kind = dp ), dimension(3,2) :: tl_ij_ji = 0.0_dp |
| 141 |
> |
zif = zi/rij - 0.6d0 |
| 142 |
> |
zis = zi/rij + 0.8d0 |
| 143 |
|
|
| 144 |
< |
#ifdef IS_MPI |
| 145 |
< |
real( kind = DP ), dimension(3,getNcol(plan_col)) :: efr = 0.0_dp |
| 146 |
< |
real( kind = DP ) :: pot_local = 0.0_dp |
| 144 |
> |
zjf = zj/rij - 0.6d0 |
| 145 |
> |
zjs = zj/rij + 0.8d0 |
| 146 |
> |
|
| 147 |
> |
wip = zif*zif*zis*zis - SSD_w0 |
| 148 |
> |
wjp = zjf*zjf*zjs*zjs - SSD_w0 |
| 149 |
> |
wp = wip + wjp |
| 150 |
> |
|
| 151 |
> |
#ifdef IS_MPI |
| 152 |
> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
| 153 |
> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) |
| 154 |
|
#else |
| 155 |
< |
real( kind = DP ), dimension(3,getNlocal()) :: efr = 0.0_dp |
| 156 |
< |
#endif |
| 155 |
> |
pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
| 156 |
> |
#endif |
| 157 |
> |
|
| 158 |
> |
dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
| 159 |
> |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
| 160 |
> |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
| 161 |
> |
|
| 162 |
> |
dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
| 163 |
> |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
| 164 |
> |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
| 165 |
> |
|
| 166 |
> |
uglyi = zif*zif*zis + zif*zis*zis |
| 167 |
> |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
| 168 |
> |
|
| 169 |
> |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
| 170 |
> |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
| 171 |
> |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
| 172 |
> |
|
| 173 |
> |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
| 174 |
> |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
| 175 |
> |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
| 176 |
> |
|
| 177 |
> |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
| 178 |
> |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
| 179 |
> |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
| 180 |
> |
|
| 181 |
> |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
| 182 |
> |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
| 183 |
> |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
| 184 |
> |
|
| 185 |
> |
dwipdux = 2.0d0*yi*uglyi/rij |
| 186 |
> |
dwipduy = -2.0d0*xi*uglyi/rij |
| 187 |
> |
dwipduz = 0.0d0 |
| 188 |
> |
|
| 189 |
> |
dwjpdux = 2.0d0*yj*uglyj/rij |
| 190 |
> |
dwjpduy = -2.0d0*xj*uglyj/rij |
| 191 |
> |
dwjpduz = 0.0d0 |
| 192 |
> |
|
| 193 |
> |
! do the torques first since they are easy: |
| 194 |
> |
! remember that these are still in the body fixed axes |
| 195 |
> |
|
| 196 |
> |
txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux) |
| 197 |
> |
tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy) |
| 198 |
> |
tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz) |
| 199 |
> |
|
| 200 |
> |
txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux) |
| 201 |
> |
tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy) |
| 202 |
> |
tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz) |
| 203 |
> |
|
| 204 |
> |
! go back to lab frame using transpose of rotation matrix: |
| 205 |
|
|
| 408 |
– |
!! Local arrays needed for MPI |
| 206 |
|
#ifdef IS_MPI |
| 207 |
< |
!! Position arrays |
| 208 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
| 209 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
| 210 |
< |
|
| 211 |
< |
!! Rotational Arrays -- note 9 element matrix same layout as A |
| 212 |
< |
real(kind = dp), dimension(9,getNrow(plan_row)) :: ARow = 0.0_dp |
| 416 |
< |
real(kind = dp), dimension(9,getNcol(plan_col)) :: ACol = 0.0_dp |
| 417 |
< |
|
| 418 |
< |
!! Force Arrays |
| 419 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
| 420 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
| 421 |
< |
real(kind = dp), dimension(3,getNlocal()) :: fMPITemp = 0.0_dp |
| 422 |
< |
!! Torsion arrays |
| 423 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
| 424 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
| 425 |
< |
real(kind = dp), dimension(3,getNlocal()) :: tMPITemp = 0.0_dp |
| 426 |
< |
|
| 427 |
< |
|
| 428 |
< |
|
| 429 |
< |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
| 430 |
< |
real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
| 207 |
> |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
| 208 |
> |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
| 209 |
> |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
| 210 |
> |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
| 211 |
> |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
| 212 |
> |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
| 213 |
|
|
| 214 |
< |
real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
| 215 |
< |
#endif |
| 216 |
< |
|
| 217 |
< |
real( kind = DP ) :: pe = 0.0_dp |
| 218 |
< |
logical :: update_nlist |
| 214 |
> |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
| 215 |
> |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
| 216 |
> |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
| 217 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
| 218 |
> |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
| 219 |
> |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
| 220 |
> |
#else |
| 221 |
> |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
| 222 |
> |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
| 223 |
> |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
| 224 |
> |
|
| 225 |
> |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
| 226 |
> |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
| 227 |
> |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
| 228 |
> |
#endif |
| 229 |
> |
! Now, on to the forces: |
| 230 |
> |
|
| 231 |
> |
! first rotate the i terms back into the lab frame: |
| 232 |
|
|
| 233 |
+ |
#ifdef IS_MPI |
| 234 |
+ |
fxii = a_Row(1,atom1)*(s*dwidx+sp*dwipdx) + & |
| 235 |
+ |
a_Row(4,atom1)*(s*dwidy+sp*dwipdy) + & |
| 236 |
+ |
a_Row(7,atom1)*(s*dwidz+sp*dwipdz) |
| 237 |
+ |
fyii = a_Row(2,atom1)*(s*dwidx+sp*dwipdx) + & |
| 238 |
+ |
a_Row(5,atom1)*(s*dwidy+sp*dwipdy) + & |
| 239 |
+ |
a_Row(8,atom1)*(s*dwidz+sp*dwipdz) |
| 240 |
+ |
fzii = a_Row(3,atom1)*(s*dwidx+sp*dwipdx) + & |
| 241 |
+ |
a_Row(6,atom1)*(s*dwidy+sp*dwipdy) + & |
| 242 |
+ |
a_Row(9,atom1)*(s*dwidz+sp*dwipdz) |
| 243 |
|
|
| 244 |
< |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 245 |
< |
integer :: nlist |
| 246 |
< |
integer :: j_start |
| 247 |
< |
integer :: tag_i,tag_j |
| 248 |
< |
real( kind = DP ) :: r, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 249 |
< |
real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
| 250 |
< |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
| 244 |
> |
fxjj = a_Col(1,atom2)*(s*dwjdx+sp*dwjpdx) + & |
| 245 |
> |
a_Col(4,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 246 |
> |
a_Col(7,atom2)*(s*dwjdz+sp*dwjpdz) |
| 247 |
> |
fyjj = a_Col(2,atom2)*(s*dwjdx+sp*dwjpdx) + & |
| 248 |
> |
a_Col(5,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 249 |
> |
a_Col(8,atom2)*(s*dwjdz+sp*dwjpdz) |
| 250 |
> |
fzjj = a_Col(3,atom2)*(s*dwjdx+sp*dwjpdx)+ & |
| 251 |
> |
a_Col(6,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 252 |
> |
a_Col(9,atom2)*(s*dwjdz+sp*dwjpdz) |
| 253 |
> |
#else |
| 254 |
> |
fxii = a(1,atom1)*(s*dwidx+sp*dwipdx) + & |
| 255 |
> |
a(4,atom1)*(s*dwidy+sp*dwipdy) + & |
| 256 |
> |
a(7,atom1)*(s*dwidz+sp*dwipdz) |
| 257 |
> |
fyii = a(2,atom1)*(s*dwidx+sp*dwipdx) + & |
| 258 |
> |
a(5,atom1)*(s*dwidy+sp*dwipdy) + & |
| 259 |
> |
a(8,atom1)*(s*dwidz+sp*dwipdz) |
| 260 |
> |
fzii = a(3,atom1)*(s*dwidx+sp*dwipdx) + & |
| 261 |
> |
a(6,atom1)*(s*dwidy+sp*dwipdy) + & |
| 262 |
> |
a(9,atom1)*(s*dwidz+sp*dwipdz) |
| 263 |
|
|
| 264 |
< |
! a rig that need to be fixed. |
| 265 |
< |
#ifdef IS_MPI |
| 266 |
< |
logical :: newtons_thrd = .true. |
| 267 |
< |
real( kind = dp ) :: pe_local = 0.0_dp |
| 268 |
< |
#endif |
| 269 |
< |
integer :: nrow |
| 270 |
< |
integer :: ncol |
| 271 |
< |
integer :: nlocal |
| 272 |
< |
|
| 456 |
< |
|
| 457 |
< |
|
| 458 |
< |
|
| 459 |
< |
! Make sure we are properly initialized. |
| 460 |
< |
if (.not. isljFFInit) then |
| 461 |
< |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 462 |
< |
return |
| 463 |
< |
endif |
| 464 |
< |
#ifdef IS_MPI |
| 465 |
< |
if (.not. isMPISimSet()) then |
| 466 |
< |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 467 |
< |
return |
| 468 |
< |
endif |
| 264 |
> |
fxjj = a(1,atom2)*(s*dwjdx+sp*dwjpdx) + & |
| 265 |
> |
a(4,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 266 |
> |
a(7,atom2)*(s*dwjdz+sp*dwjpdz) |
| 267 |
> |
fyjj = a(2,atom2)*(s*dwjdx+sp*dwjpdx) + & |
| 268 |
> |
a(5,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 269 |
> |
a(8,atom2)*(s*dwjdz+sp*dwjpdz) |
| 270 |
> |
fzjj = a(3,atom2)*(s*dwjdx+sp*dwjpdx)+ & |
| 271 |
> |
a(6,atom2)*(s*dwjdy+sp*dwjpdy) + & |
| 272 |
> |
a(9,atom2)*(s*dwjdz+sp*dwjpdz) |
| 273 |
|
#endif |
| 470 |
– |
|
| 471 |
– |
!! initialize local variables |
| 472 |
– |
nlocal = getNlocal() |
| 473 |
– |
call getRcut(rcut,rcut2=rcutsq) |
| 474 |
– |
call getRlist(rlist,rlistsq) |
| 475 |
– |
|
| 476 |
– |
#ifndef IS_MPI |
| 477 |
– |
nrow = nlocal - 1 |
| 478 |
– |
ncol = nlocal |
| 479 |
– |
#else |
| 480 |
– |
nrow = getNrow(plan_row) |
| 481 |
– |
ncol = getNcol(plan_col) |
| 482 |
– |
j_start = 1 |
| 483 |
– |
#endif |
| 484 |
– |
|
| 485 |
– |
|
| 486 |
– |
!! See if we need to update neighbor lists |
| 487 |
– |
call check(q,update_nlist) |
| 488 |
– |
if (firstTime) then |
| 489 |
– |
update_nlist = .true. |
| 490 |
– |
firstTime = .false. |
| 491 |
– |
endif |
| 492 |
– |
|
| 493 |
– |
|
| 494 |
– |
!--------------WARNING........................... |
| 495 |
– |
! Zero variables, NOTE:::: Forces are zeroed in C |
| 496 |
– |
! Zeroing them here could delete previously computed |
| 497 |
– |
! Forces. |
| 498 |
– |
!------------------------------------------------ |
| 499 |
– |
#ifndef IS_MPI |
| 500 |
– |
! nloops = nloops + 1 |
| 501 |
– |
pe = 0.0E0_DP |
| 502 |
– |
|
| 503 |
– |
#else |
| 504 |
– |
fRow = 0.0E0_DP |
| 505 |
– |
fCol = 0.0E0_DP |
| 274 |
|
|
| 275 |
< |
pe_local = 0.0E0_DP |
| 275 |
> |
fxij = -fxii |
| 276 |
> |
fyij = -fyii |
| 277 |
> |
fzij = -fzii |
| 278 |
> |
|
| 279 |
> |
fxji = -fxjj |
| 280 |
> |
fyji = -fyjj |
| 281 |
> |
fzji = -fzjj |
| 282 |
> |
|
| 283 |
> |
! now assemble these with the radial-only terms: |
| 284 |
|
|
| 285 |
< |
eRow = 0.0E0_DP |
| 286 |
< |
eCol = 0.0E0_DP |
| 287 |
< |
eTemp = 0.0E0_DP |
| 512 |
< |
#endif |
| 513 |
< |
efr = 0.0E0_DP |
| 514 |
< |
|
| 515 |
< |
|
| 516 |
< |
#ifdef IS_MPI |
| 517 |
< |
! communicate local MPI position arrays into row and column arrays. |
| 518 |
< |
call gather(q,qRow,plan_row3d) |
| 519 |
< |
call gather(q,qCol,plan_col3d) |
| 520 |
< |
! communicate local MPI Rotational Array into row and column arrays. |
| 521 |
< |
call gather(A,ARow,plan_row_Rotation) |
| 522 |
< |
call gather(A,ACol,plan_col_Rotation) |
| 523 |
< |
#endif |
| 524 |
< |
|
| 525 |
< |
|
| 526 |
< |
if (update_nlist) then |
| 527 |
< |
|
| 528 |
< |
! save current configuration, contruct neighbor list, |
| 529 |
< |
! and calculate forces |
| 530 |
< |
call save_nlist(q) |
| 285 |
> |
fxradial = 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + fxii + fxji) |
| 286 |
> |
fyradial = 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + fyii + fyji) |
| 287 |
> |
fzradial = 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + fzii + fzji) |
| 288 |
|
|
| 532 |
– |
nlist = 0 |
| 533 |
– |
|
| 534 |
– |
|
| 535 |
– |
|
| 536 |
– |
do i = 1, nrow |
| 537 |
– |
point(i) = nlist + 1 |
| 289 |
|
#ifdef IS_MPI |
| 290 |
< |
Atype_i => identPtrListRow(i)%this |
| 291 |
< |
tag_i = tagRow(i) |
| 292 |
< |
rxi = qRow(1,i) |
| 293 |
< |
ryi = qRow(2,i) |
| 294 |
< |
rzi = qRow(3,i) |
| 290 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
| 291 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
| 292 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
| 293 |
> |
|
| 294 |
> |
f_Col(1,atom2) = f_Col(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - & |
| 295 |
> |
dspdr*drdx*wp + fxjj + fxij) |
| 296 |
> |
f_Col(2,atom2) = f_Col(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - & |
| 297 |
> |
dspdr*drdy*wp + fyjj + fyij) |
| 298 |
> |
f_Col(3,atom2) = f_Col(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - & |
| 299 |
> |
dspdr*drdz*wp + fzjj + fzij) |
| 300 |
|
#else |
| 301 |
< |
Atype_i => identPtrList(i)%this |
| 302 |
< |
j_start = i + 1 |
| 303 |
< |
rxi = q(1,i) |
| 304 |
< |
ryi = q(2,i) |
| 305 |
< |
rzi = q(3,i) |
| 301 |
> |
f(1,atom1) = f(1,atom1) + fxradial |
| 302 |
> |
f(2,atom1) = f(2,atom1) + fyradial |
| 303 |
> |
f(3,atom1) = f(3,atom1) + fzradial |
| 304 |
> |
|
| 305 |
> |
f(1,atom2) = f(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - dspdr*drdx*wp + & |
| 306 |
> |
fxjj + fxij) |
| 307 |
> |
f(2,atom2) = f(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - dspdr*drdy*wp + & |
| 308 |
> |
fyjj + fyij) |
| 309 |
> |
f(3,atom2) = f(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - dspdr*drdz*wp + & |
| 310 |
> |
fzjj + fzij) |
| 311 |
|
#endif |
| 312 |
+ |
|
| 313 |
+ |
if (doStress()) then |
| 314 |
+ |
tau_Temp(1) = tau_Temp(1) + fxradial * d(1) |
| 315 |
+ |
tau_Temp(2) = tau_Temp(2) + fxradial * d(2) |
| 316 |
+ |
tau_Temp(3) = tau_Temp(3) + fxradial * d(3) |
| 317 |
+ |
tau_Temp(4) = tau_Temp(4) + fyradial * d(1) |
| 318 |
+ |
tau_Temp(5) = tau_Temp(5) + fyradial * d(2) |
| 319 |
+ |
tau_Temp(6) = tau_Temp(6) + fyradial * d(3) |
| 320 |
+ |
tau_Temp(7) = tau_Temp(7) + fzradial * d(1) |
| 321 |
+ |
tau_Temp(8) = tau_Temp(8) + fzradial * d(2) |
| 322 |
+ |
tau_Temp(9) = tau_Temp(9) + fzradial * d(3) |
| 323 |
+ |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 324 |
+ |
endif |
| 325 |
+ |
|
| 326 |
+ |
end subroutine do_sticky_pair |
| 327 |
|
|
| 328 |
< |
inner: do j = j_start, ncol |
| 329 |
< |
#ifdef IS_MPI |
| 554 |
< |
! Assign identity pointers and tags |
| 555 |
< |
Atype_j => identPtrListColumn(j)%this |
| 556 |
< |
tag_j = tagColumn(j) |
| 557 |
< |
if (newtons_thrd) then |
| 558 |
< |
if (tag_i <= tag_j) then |
| 559 |
< |
if (mod(tag_i + tag_j,2) == 0) cycle inner |
| 560 |
< |
else |
| 561 |
< |
if (mod(tag_i + tag_j,2) == 1) cycle inner |
| 562 |
< |
endif |
| 563 |
< |
endif |
| 564 |
< |
|
| 565 |
< |
rxij = wrap(rxi - qCol(1,j), 1) |
| 566 |
< |
ryij = wrap(ryi - qCol(2,j), 2) |
| 567 |
< |
rzij = wrap(rzi - qCol(3,j), 3) |
| 568 |
< |
#else |
| 569 |
< |
Atype_j => identPtrList(j)%this |
| 570 |
< |
rxij = wrap(rxi - q(1,j), 1) |
| 571 |
< |
ryij = wrap(ryi - q(2,j), 2) |
| 572 |
< |
rzij = wrap(rzi - q(3,j), 3) |
| 573 |
< |
|
| 574 |
< |
#endif |
| 575 |
< |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 576 |
< |
|
| 577 |
< |
#ifdef IS_MPI |
| 578 |
< |
if (rijsq <= rlistsq .AND. & |
| 579 |
< |
tag_j /= tag_i) then |
| 580 |
< |
#else |
| 328 |
> |
!! calculates the switching functions and their derivatives for a given |
| 329 |
> |
subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr) |
| 330 |
|
|
| 331 |
< |
if (rijsq < rlistsq) then |
| 332 |
< |
#endif |
| 584 |
< |
|
| 585 |
< |
nlist = nlist + 1 |
| 586 |
< |
if (nlist > size(list)) then |
| 587 |
< |
!! "Change how nlist size is done" |
| 588 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size" |
| 589 |
< |
endif |
| 590 |
< |
list(nlist) = j |
| 331 |
> |
real (kind=dp), intent(in) :: r |
| 332 |
> |
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
| 333 |
|
|
| 334 |
+ |
! distances must be in angstroms |
| 335 |
|
|
| 336 |
< |
if (rijsq < rcutsq) then |
| 337 |
< |
|
| 338 |
< |
r = dsqrt(rijsq) |
| 339 |
< |
|
| 340 |
< |
call getLJPot(r,pot,dudr,Atype_i,type_j) |
| 336 |
> |
if (r.lt.SSD_rl) then |
| 337 |
> |
s = 1.0d0 |
| 338 |
> |
sp = 1.0d0 |
| 339 |
> |
dsdr = 0.0d0 |
| 340 |
> |
dspdr = 0.0d0 |
| 341 |
> |
elseif (r.gt.SSD_rup) then |
| 342 |
> |
s = 0.0d0 |
| 343 |
> |
sp = 0.0d0 |
| 344 |
> |
dsdr = 0.0d0 |
| 345 |
> |
dspdr = 0.0d0 |
| 346 |
> |
else |
| 347 |
> |
sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_rup-r)**2) / & |
| 348 |
> |
((SSD_rup - SSD_rl)**3) |
| 349 |
> |
dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rl)/((SSD_rup - SSD_rl)**3) |
| 350 |
|
|
| 351 |
< |
#ifdef IS_MPI |
| 352 |
< |
eRow(i) = eRow(i) + pot*0.5 |
| 353 |
< |
eCol(i) = eCol(i) + pot*0.5 |
| 602 |
< |
#else |
| 603 |
< |
pe = pe + pot |
| 604 |
< |
#endif |
| 605 |
< |
|
| 606 |
< |
efr(1,j) = -rxij |
| 607 |
< |
efr(2,j) = -ryij |
| 608 |
< |
efr(3,j) = -rzij |
| 609 |
< |
|
| 610 |
< |
do dim = 1, 3 |
| 611 |
< |
|
| 612 |
< |
|
| 613 |
< |
drdx1 = efr(dim,j) / r |
| 614 |
< |
ftmp = dudr * drdx1 |
| 615 |
< |
|
| 616 |
< |
|
| 617 |
< |
#ifdef IS_MPI |
| 618 |
< |
fCol(dim,j) = fCol(dim,j) - ftmp |
| 619 |
< |
fRow(dim,i) = fRow(dim,i) + ftmp |
| 620 |
< |
#else |
| 621 |
< |
|
| 622 |
< |
f(dim,j) = f(dim,j) - ftmp |
| 623 |
< |
f(dim,i) = f(dim,i) + ftmp |
| 624 |
< |
|
| 625 |
< |
#endif |
| 626 |
< |
enddo |
| 627 |
< |
endif |
| 628 |
< |
endif |
| 629 |
< |
enddo inner |
| 630 |
< |
enddo |
| 631 |
< |
|
| 632 |
< |
#ifdef IS_MPI |
| 633 |
< |
point(nrow + 1) = nlist + 1 |
| 634 |
< |
#else |
| 635 |
< |
point(natoms) = nlist + 1 |
| 636 |
< |
#endif |
| 637 |
< |
|
| 351 |
> |
if (r.gt.SSD_ru) then |
| 352 |
> |
s = 0.0d0 |
| 353 |
> |
dsdr = 0.0d0 |
| 354 |
|
else |
| 355 |
< |
|
| 356 |
< |
! use the list to find the neighbors |
| 357 |
< |
do i = 1, nrow |
| 642 |
< |
JBEG = POINT(i) |
| 643 |
< |
JEND = POINT(i+1) - 1 |
| 644 |
< |
! check thiat molecule i has neighbors |
| 645 |
< |
if (jbeg .le. jend) then |
| 646 |
< |
#ifdef IS_MPI |
| 647 |
< |
Atype_i => identPtrListRow(i)%this |
| 648 |
< |
rxi = qRow(1,i) |
| 649 |
< |
ryi = qRow(2,i) |
| 650 |
< |
rzi = qRow(3,i) |
| 651 |
< |
#else |
| 652 |
< |
Atype_i => identPtrList(i)%this |
| 653 |
< |
rxi = q(1,i) |
| 654 |
< |
ryi = q(2,i) |
| 655 |
< |
rzi = q(3,i) |
| 656 |
< |
#endif |
| 657 |
< |
do jnab = jbeg, jend |
| 658 |
< |
j = list(jnab) |
| 659 |
< |
#ifdef IS_MPI |
| 660 |
< |
Atype_j = identPtrListColumn(j)%this |
| 661 |
< |
rxij = wrap(rxi - qCol(1,j), 1) |
| 662 |
< |
ryij = wrap(ryi - qCol(2,j), 2) |
| 663 |
< |
rzij = wrap(rzi - qCol(3,j), 3) |
| 664 |
< |
#else |
| 665 |
< |
Atype_j = identPtrList(j)%this |
| 666 |
< |
rxij = wrap(rxi - q(1,j), 1) |
| 667 |
< |
ryij = wrap(ryi - q(2,j), 2) |
| 668 |
< |
rzij = wrap(rzi - q(3,j), 3) |
| 669 |
< |
#endif |
| 670 |
< |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 671 |
< |
|
| 672 |
< |
if (rijsq < rcutsq) then |
| 673 |
< |
|
| 674 |
< |
r = dsqrt(rijsq) |
| 675 |
< |
|
| 676 |
< |
call getSSDPot(r,pot,dudr,Atype_i,Atype_j) |
| 677 |
< |
#ifdef IS_MPI |
| 678 |
< |
eRow(i) = eRow(i) + pot*0.5 |
| 679 |
< |
eCol(i) = eCol(i) + pot*0.5 |
| 680 |
< |
#else |
| 681 |
< |
pe = pe + pot |
| 682 |
< |
#endif |
| 683 |
< |
|
| 684 |
< |
|
| 685 |
< |
efr(1,j) = -rxij |
| 686 |
< |
efr(2,j) = -ryij |
| 687 |
< |
efr(3,j) = -rzij |
| 688 |
< |
|
| 689 |
< |
do dim = 1, 3 |
| 690 |
< |
|
| 691 |
< |
drdx1 = efr(dim,j) / r |
| 692 |
< |
ftmp = dudr * drdx1 |
| 693 |
< |
#ifdef IS_MPI |
| 694 |
< |
fCol(dim,j) = fCol(dim,j) - ftmp |
| 695 |
< |
fRow(dim,i) = fRow(dim,i) + ftmp |
| 696 |
< |
#else |
| 697 |
< |
f(dim,j) = f(dim,j) - ftmp |
| 698 |
< |
f(dim,i) = f(dim,i) + ftmp |
| 699 |
< |
#endif |
| 700 |
< |
enddo |
| 701 |
< |
endif |
| 702 |
< |
enddo |
| 703 |
< |
endif |
| 704 |
< |
enddo |
| 355 |
> |
s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & |
| 356 |
> |
((SSD_ru - SSD_rl)**3) |
| 357 |
> |
dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) |
| 358 |
|
endif |
| 706 |
– |
|
| 707 |
– |
|
| 708 |
– |
|
| 709 |
– |
#ifdef IS_MPI |
| 710 |
– |
!!distribute forces |
| 711 |
– |
|
| 712 |
– |
call scatter(fRow,f,plan_row3d) |
| 713 |
– |
|
| 714 |
– |
call scatter(fCol,fMPITemp,plan_col3d) |
| 715 |
– |
|
| 716 |
– |
do i = 1,nlocal |
| 717 |
– |
f(1:3,i) = f(1:3,i) + fMPITemp(1:3,i) |
| 718 |
– |
end do |
| 719 |
– |
|
| 720 |
– |
|
| 721 |
– |
|
| 722 |
– |
if (do_pot) then |
| 723 |
– |
! scatter/gather pot_row into the members of my column |
| 724 |
– |
call scatter(eRow,eTemp,plan_row) |
| 725 |
– |
|
| 726 |
– |
! scatter/gather pot_local into all other procs |
| 727 |
– |
! add resultant to get total pot |
| 728 |
– |
do i = 1, nlocal |
| 729 |
– |
pe_local = pe_local + eTemp(i) |
| 730 |
– |
enddo |
| 731 |
– |
if (newtons_thrd) then |
| 732 |
– |
eTemp = 0.0E0_DP |
| 733 |
– |
call scatter(eCol,eTemp,plan_col) |
| 734 |
– |
do i = 1, nlocal |
| 735 |
– |
pe_local = pe_local + eTemp(i) |
| 736 |
– |
enddo |
| 737 |
– |
endif |
| 738 |
– |
pe = pe_local |
| 359 |
|
endif |
| 360 |
< |
|
| 361 |
< |
#endif |
| 362 |
< |
|
| 363 |
< |
potE = pe |
| 744 |
< |
|
| 745 |
< |
end subroutine do_ssd_ff |
| 746 |
< |
|
| 747 |
< |
|
| 748 |
< |
|
| 749 |
< |
!! This routine does only the sticky portion of the SSD potential |
| 750 |
< |
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
| 751 |
< |
!! The Lennard-Jones and dipolar interaction must be handled separately. |
| 752 |
< |
|
| 753 |
< |
!! We assume that the rotation matrices have already been calculated |
| 754 |
< |
!! and placed in the A(9, max_mol) array. |
| 755 |
< |
|
| 756 |
< |
!! i and j are pointers to the two SSD molecules, while atom1 and |
| 757 |
< |
!! atom2 are the pointers to the location of the atoms in the force |
| 758 |
< |
!! and position arrays. These are both necessary since the rotation |
| 759 |
< |
!! matrix is a property of the molecule, while the force is acting on |
| 760 |
< |
!! the atom. The indexing of atoms and molecules is not necessarily |
| 761 |
< |
!! the same in simulations of mixtures. |
| 762 |
< |
|
| 763 |
< |
! subroutine getSSDSticky(natoms, i, j, atom1, atom2, dx, dy, dz, rij, pot, r2, & |
| 764 |
< |
! flx, fly, flz, tlx, tly, tlz, a) |
| 765 |
< |
subroutine getSSDSticky(r,r_ij,r__2,a,fl_ij,tl_ij,pot) |
| 766 |
< |
|
| 767 |
< |
!! Position vector between particle i and particle j |
| 768 |
< |
real( kind = dp ) :: r |
| 769 |
< |
!! Components of position vector between particle i and particle j |
| 770 |
< |
real( kind = dp), dimension(3) :: r_ij |
| 771 |
< |
!! Position vector squared |
| 772 |
< |
real( kind = dp ) :: r__2 |
| 773 |
< |
!! Rotation matrix |
| 774 |
< |
real( kind = dp ), dimension(:,:) :: a |
| 775 |
< |
|
| 776 |
< |
!! force |
| 777 |
< |
|
| 778 |
< |
|
| 779 |
< |
integer :: i, j, atom1, atom2, natoms |
| 780 |
< |
double precision dx, dy, dz, rij, pot, r2 |
| 781 |
< |
double precision, dimension(natoms) ::flx, fly, flz, tlx, tly, tlz |
| 782 |
< |
double precision, dimension(9,natoms):: a |
| 783 |
< |
|
| 784 |
< |
|
| 785 |
< |
double precision xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
| 786 |
< |
double precision r3, r5, r6, s, sp, dsdr, dspdr |
| 787 |
< |
double precision wi, wj, w, wip, wjp, wp |
| 788 |
< |
double precision dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
| 789 |
< |
double precision dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
| 790 |
< |
double precision dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
| 791 |
< |
double precision dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz |
| 792 |
< |
double precision zif, zis, zjf, zjs, uglyi, uglyj |
| 793 |
< |
double precision drdx, drdy, drdz |
| 794 |
< |
double precision txi, tyi, tzi, txj, tyj, tzj |
| 795 |
< |
double precision fxii, fyii, fzii, fxjj, fyjj, fzjj |
| 796 |
< |
double precision fxij, fyij, fzij, fxji, fyji, fzji |
| 797 |
< |
|
| 798 |
< |
|
| 799 |
< |
! Use molecular positions, since the SSD model has only one atom, and the |
| 800 |
< |
! rotation matrix is for the molecule itself: |
| 801 |
< |
|
| 802 |
< |
r3 = r2*rij |
| 803 |
< |
r5 = r3*r2 |
| 804 |
< |
|
| 805 |
< |
drdx = dx / rij |
| 806 |
< |
drdy = dy / rij |
| 807 |
< |
drdz = dz / rij |
| 808 |
< |
|
| 809 |
< |
! rotate the inter-particle separation into the two different |
| 810 |
< |
! body-fixed coordinate systems: |
| 811 |
< |
|
| 812 |
< |
xi = a(1,i)*dx + a(2,i)*dy + a(3,i)*dz |
| 813 |
< |
yi = a(4,i)*dx + a(5,i)*dy + a(6,i)*dz |
| 814 |
< |
zi = a(7,i)*dx + a(8,i)*dy + a(9,i)*dz |
| 815 |
< |
|
| 816 |
< |
! negative sign because this is the vector from j to i: |
| 817 |
< |
|
| 818 |
< |
xj = -(a(1,j)*dx + a(2,j)*dy + a(3,j)*dz) |
| 819 |
< |
yj = -(a(4,j)*dx + a(5,j)*dy + a(6,j)*dz) |
| 820 |
< |
zj = -(a(7,j)*dx + a(8,j)*dy + a(9,j)*dz) |
| 821 |
< |
|
| 822 |
< |
xi2 = xi*xi |
| 823 |
< |
yi2 = yi*yi |
| 824 |
< |
zi2 = zi*zi |
| 825 |
< |
|
| 826 |
< |
xj2 = xj*xj |
| 827 |
< |
yj2 = yj*yj |
| 828 |
< |
zj2 = zj*zj |
| 829 |
< |
|
| 830 |
< |
call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
| 831 |
< |
|
| 832 |
< |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
| 833 |
< |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
| 834 |
< |
w = wi+wj |
| 835 |
< |
|
| 836 |
< |
zif = zi/rij - 0.6d0 |
| 837 |
< |
zis = zi/rij + 0.8d0 |
| 838 |
< |
|
| 839 |
< |
zjf = zj/rij - 0.6d0 |
| 840 |
< |
zjs = zj/rij + 0.8d0 |
| 841 |
< |
|
| 842 |
< |
wip = zif*zif*zis*zis - SSD_w0 |
| 843 |
< |
wjp = zjf*zjf*zjs*zjs - SSD_w0 |
| 844 |
< |
wp = wip + wjp |
| 845 |
< |
|
| 846 |
< |
pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
| 847 |
< |
|
| 848 |
< |
dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
| 849 |
< |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
| 850 |
< |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
| 851 |
< |
|
| 852 |
< |
dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
| 853 |
< |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
| 854 |
< |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
| 855 |
< |
|
| 856 |
< |
uglyi = zif*zif*zis + zif*zis*zis |
| 857 |
< |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
| 858 |
< |
|
| 859 |
< |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
| 860 |
< |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
| 861 |
< |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
| 862 |
< |
|
| 863 |
< |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
| 864 |
< |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
| 865 |
< |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
| 866 |
< |
|
| 867 |
< |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
| 868 |
< |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
| 869 |
< |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
| 870 |
< |
|
| 871 |
< |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
| 872 |
< |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
| 873 |
< |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
| 874 |
< |
|
| 875 |
< |
dwipdux = 2.0d0*yi*uglyi/rij |
| 876 |
< |
dwipduy = -2.0d0*xi*uglyi/rij |
| 877 |
< |
dwipduz = 0.0d0 |
| 878 |
< |
|
| 879 |
< |
dwjpdux = 2.0d0*yj*uglyj/rij |
| 880 |
< |
dwjpduy = -2.0d0*xj*uglyj/rij |
| 881 |
< |
dwjpduz = 0.0d0 |
| 882 |
< |
|
| 883 |
< |
! do the torques first since they are easy: |
| 884 |
< |
! remember that these are still in the body fixed axes |
| 885 |
< |
|
| 886 |
< |
txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux) |
| 887 |
< |
tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy) |
| 888 |
< |
tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz) |
| 889 |
< |
|
| 890 |
< |
txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux) |
| 891 |
< |
tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy) |
| 892 |
< |
tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz) |
| 893 |
< |
|
| 894 |
< |
! go back to lab frame using transpose of rotation matrix: |
| 895 |
< |
|
| 896 |
< |
tlx(atom1) = tlx(atom1) + a(1,i)*txi + a(4,i)*tyi + a(7,i)*tzi |
| 897 |
< |
tly(atom1) = tly(atom1) + a(2,i)*txi + a(5,i)*tyi + a(8,i)*tzi |
| 898 |
< |
tlz(atom1) = tlz(atom1) + a(3,i)*txi + a(6,i)*tyi + a(9,i)*tzi |
| 899 |
< |
|
| 900 |
< |
tlx(atom2) = tlx(atom2) + a(1,j)*txj + a(4,j)*tyj + a(7,j)*tzj |
| 901 |
< |
tly(atom2) = tly(atom2) + a(2,j)*txj + a(5,j)*tyj + a(8,j)*tzj |
| 902 |
< |
tlz(atom2) = tlz(atom2) + a(3,j)*txj + a(6,j)*tyj + a(9,j)*tzj |
| 903 |
< |
|
| 904 |
< |
! Now, on to the forces: |
| 905 |
< |
|
| 906 |
< |
! first rotate the i terms back into the lab frame: |
| 907 |
< |
|
| 908 |
< |
fxii = a(1,i)*(s*dwidx+sp*dwipdx) + & |
| 909 |
< |
a(4,i)*(s*dwidy+sp*dwipdy) + & |
| 910 |
< |
a(7,i)*(s*dwidz+sp*dwipdz) |
| 911 |
< |
fyii = a(2,i)*(s*dwidx+sp*dwipdx) + & |
| 912 |
< |
a(5,i)*(s*dwidy+sp*dwipdy) + & |
| 913 |
< |
a(8,i)*(s*dwidz+sp*dwipdz) |
| 914 |
< |
fzii = a(3,i)*(s*dwidx+sp*dwipdx) + & |
| 915 |
< |
a(6,i)*(s*dwidy+sp*dwipdy) + & |
| 916 |
< |
a(9,i)*(s*dwidz+sp*dwipdz) |
| 917 |
< |
|
| 918 |
< |
fxij = -fxii |
| 919 |
< |
fyij = -fyii |
| 920 |
< |
fzij = -fzii |
| 921 |
< |
|
| 922 |
< |
fxjj = a(1,j)*(s*dwjdx+sp*dwjpdx) + & |
| 923 |
< |
a(4,j)*(s*dwjdy+sp*dwjpdy) + & |
| 924 |
< |
a(7,j)*(s*dwjdz+sp*dwjpdz) |
| 925 |
< |
fyjj = a(2,j)*(s*dwjdx+sp*dwjpdx) + & |
| 926 |
< |
a(5,j)*(s*dwjdy+sp*dwjpdy) + & |
| 927 |
< |
a(8,j)*(s*dwjdz+sp*dwjpdz) |
| 928 |
< |
fzjj = a(3,j)*(s*dwjdx+sp*dwjpdx)+ & |
| 929 |
< |
a(6,j)*(s*dwjdy+sp*dwjpdy) + & |
| 930 |
< |
a(9,j)*(s*dwjdz+sp*dwjpdz) |
| 931 |
< |
|
| 932 |
< |
fxji = -fxjj |
| 933 |
< |
fyji = -fyjj |
| 934 |
< |
fzji = -fzjj |
| 935 |
< |
|
| 936 |
< |
! now assemble these with the radial-only terms: |
| 937 |
< |
|
| 938 |
< |
flx(atom1) = flx(atom1) + 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + & |
| 939 |
< |
fxii + fxji) |
| 940 |
< |
fly(atom1) = fly(atom1) + 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + & |
| 941 |
< |
fyii + fyji) |
| 942 |
< |
flz(atom1) = flz(atom1) + 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + & |
| 943 |
< |
fzii + fzji) |
| 944 |
< |
|
| 945 |
< |
flx(atom2) = flx(atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - dspdr*drdx*wp + & |
| 946 |
< |
fxjj + fxij) |
| 947 |
< |
fly(atom2) = fly(atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - dspdr*drdy*wp + & |
| 948 |
< |
fyjj + fyij) |
| 949 |
< |
flz(atom2) = flz(atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - dspdr*drdz*wp + & |
| 950 |
< |
fzjj + fzij) |
| 951 |
< |
|
| 952 |
< |
end subroutine getSSDSticky |
| 953 |
< |
|
| 954 |
< |
!! calculates the switching functions and their derivatives for a given |
| 955 |
< |
subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr) |
| 956 |
< |
|
| 957 |
< |
|
| 958 |
< |
! value of r |
| 959 |
< |
|
| 960 |
< |
double precision r, s, sp, dsdr, dspdr |
| 961 |
< |
double precision rl, ru, rup |
| 962 |
< |
! distances are in angstroms |
| 963 |
< |
parameter(rl = 2.75d0, ru = 3.35d0, rup = 4.0d0) |
| 964 |
< |
|
| 965 |
< |
if (r.lt.rl) then |
| 966 |
< |
s = 1.0d0 |
| 967 |
< |
sp = 1.0d0 |
| 968 |
< |
dsdr = 0.0d0 |
| 969 |
< |
dspdr = 0.0d0 |
| 970 |
< |
elseif (r.gt.rup) then |
| 971 |
< |
s = 0.0d0 |
| 972 |
< |
sp = 0.0d0 |
| 973 |
< |
dsdr = 0.0d0 |
| 974 |
< |
dspdr = 0.0d0 |
| 975 |
< |
else |
| 976 |
< |
sp = ((rup + 2.0d0*r - 3.0d0*rl) * (rup-r)**2)/((rup - rl)**3) |
| 977 |
< |
dspdr = 6.0d0*(r-rup)*(r-rl)/((rup - rl)**3) |
| 978 |
< |
|
| 979 |
< |
if (r.gt.ru) then |
| 980 |
< |
s = 0.0d0 |
| 981 |
< |
dsdr = 0.0d0 |
| 982 |
< |
else |
| 983 |
< |
s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2)/((ru - rl)**3) |
| 984 |
< |
dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3) |
| 985 |
< |
endif |
| 986 |
< |
endif |
| 987 |
< |
|
| 988 |
< |
return |
| 989 |
< |
end subroutine calc_sw_fnc |
| 990 |
< |
|
| 991 |
< |
|
| 992 |
< |
|
| 993 |
< |
|
| 994 |
< |
|
| 995 |
< |
|
| 996 |
< |
|
| 997 |
< |
|
| 998 |
< |
|
| 999 |
< |
!! Calculates the mixing for sigma or epslon based on character string for initialzition of mixing array. |
| 1000 |
< |
function calcMix(thisParam,param1,param2,status) result(myMixParam) |
| 1001 |
< |
character(len=*) :: thisParam |
| 1002 |
< |
real(kind = dp) :: param1 |
| 1003 |
< |
real(kind = dp) :: param2 |
| 1004 |
< |
real(kind = dp ) :: myMixParam |
| 1005 |
< |
integer, optional :: status |
| 1006 |
< |
|
| 1007 |
< |
|
| 1008 |
< |
myMixParam = 0.0_dp |
| 1009 |
< |
|
| 1010 |
< |
if (present(status)) status = 0 |
| 1011 |
< |
|
| 1012 |
< |
select case (thisParam) |
| 1013 |
< |
|
| 1014 |
< |
case ("sigma") |
| 1015 |
< |
myMixParam = 0.5_dp * (param1 + param2) |
| 1016 |
< |
case ("epsilon") |
| 1017 |
< |
myMixParam = sqrt(param1 * param2) |
| 1018 |
< |
case default |
| 1019 |
< |
status = -1 |
| 1020 |
< |
end select |
| 1021 |
< |
|
| 1022 |
< |
end function calcMix |
| 1023 |
< |
|
| 1024 |
< |
|
| 1025 |
< |
|
| 1026 |
< |
|
| 1027 |
< |
|
| 1028 |
< |
|
| 1029 |
< |
end module lj_ff |
| 360 |
> |
|
| 361 |
> |
return |
| 362 |
> |
end subroutine calc_sw_fnc |
| 363 |
> |
end module sticky_pair |
