| 46 |
|
use simulation |
| 47 |
|
use atype_module |
| 48 |
|
use vector_class |
| 49 |
+ |
use linearalgebra |
| 50 |
|
use status |
| 51 |
|
use lj |
| 52 |
|
#ifdef IS_MPI |
| 60 |
|
#define __FORTRAN90 |
| 61 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 62 |
|
|
| 63 |
+ |
logical, save :: haveGBMap = .false. |
| 64 |
+ |
logical, save :: haveMixingMap = .false. |
| 65 |
+ |
real(kind=dp), save :: mu = 2.0_dp |
| 66 |
+ |
real(kind=dp), save :: nu = 1.0_dp |
| 67 |
+ |
|
| 68 |
+ |
|
| 69 |
|
public :: newGBtype |
| 70 |
+ |
public :: complete_GB_FF |
| 71 |
|
public :: do_gb_pair |
| 64 |
– |
public :: do_gb_lj_pair |
| 72 |
|
public :: getGayBerneCut |
| 73 |
|
public :: destroyGBtypes |
| 74 |
|
|
| 75 |
|
type :: GBtype |
| 76 |
|
integer :: atid |
| 77 |
< |
real(kind = dp ) :: sigma |
| 78 |
< |
real(kind = dp ) :: l2b_ratio |
| 77 |
> |
real(kind = dp ) :: d |
| 78 |
> |
real(kind = dp ) :: l |
| 79 |
|
real(kind = dp ) :: eps |
| 80 |
|
real(kind = dp ) :: eps_ratio |
| 81 |
< |
real(kind = dp ) :: mu |
| 82 |
< |
real(kind = dp ) :: nu |
| 76 |
< |
real(kind = dp ) :: sigma_l |
| 77 |
< |
real(kind = dp ) :: eps_l |
| 81 |
> |
real(kind = dp ) :: dw |
| 82 |
> |
logical :: isLJ |
| 83 |
|
end type GBtype |
| 84 |
< |
|
| 84 |
> |
|
| 85 |
|
type, private :: GBList |
| 86 |
|
integer :: nGBtypes = 0 |
| 87 |
|
integer :: currentGBtype = 0 |
| 88 |
|
type(GBtype), pointer :: GBtypes(:) => null() |
| 89 |
|
integer, pointer :: atidToGBtype(:) => null() |
| 90 |
|
end type GBList |
| 91 |
< |
|
| 91 |
> |
|
| 92 |
|
type(GBList), save :: GBMap |
| 93 |
< |
|
| 93 |
> |
|
| 94 |
> |
type :: GBMixParameters |
| 95 |
> |
real(kind=DP) :: sigma0 |
| 96 |
> |
real(kind=DP) :: eps0 |
| 97 |
> |
real(kind=DP) :: dw |
| 98 |
> |
real(kind=DP) :: x2 |
| 99 |
> |
real(kind=DP) :: xa2 |
| 100 |
> |
real(kind=DP) :: xai2 |
| 101 |
> |
real(kind=DP) :: xp2 |
| 102 |
> |
real(kind=DP) :: xpap2 |
| 103 |
> |
real(kind=DP) :: xpapi2 |
| 104 |
> |
end type GBMixParameters |
| 105 |
> |
|
| 106 |
> |
type(GBMixParameters), dimension(:,:), allocatable :: GBMixingMap |
| 107 |
> |
|
| 108 |
|
contains |
| 109 |
< |
|
| 110 |
< |
subroutine newGBtype(c_ident, sigma, l2b_ratio, eps, eps_ratio, mu, nu, & |
| 92 |
< |
status) |
| 109 |
> |
|
| 110 |
> |
subroutine newGBtype(c_ident, d, l, eps, eps_ratio, dw, status) |
| 111 |
|
|
| 112 |
|
integer, intent(in) :: c_ident |
| 113 |
< |
real( kind = dp ), intent(in) :: sigma, l2b_ratio, eps, eps_ratio |
| 96 |
< |
real( kind = dp ), intent(in) :: mu, nu |
| 113 |
> |
real( kind = dp ), intent(in) :: d, l, eps, eps_ratio, dw |
| 114 |
|
integer, intent(out) :: status |
| 115 |
< |
|
| 116 |
< |
integer :: nGBTypes, ntypes, myATID |
| 115 |
> |
|
| 116 |
> |
integer :: nGBTypes, nLJTypes, ntypes, myATID |
| 117 |
|
integer, pointer :: MatchList(:) => null() |
| 118 |
|
integer :: current, i |
| 119 |
|
status = 0 |
| 120 |
< |
|
| 120 |
> |
|
| 121 |
|
if (.not.associated(GBMap%GBtypes)) then |
| 122 |
< |
|
| 122 |
> |
|
| 123 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 124 |
|
nGBtypes, MatchList) |
| 125 |
|
|
| 126 |
< |
GBMap%nGBtypes = nGBtypes |
| 127 |
< |
|
| 128 |
< |
allocate(GBMap%GBtypes(nGBtypes)) |
| 129 |
< |
|
| 126 |
> |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 127 |
> |
nLJTypes, MatchList) |
| 128 |
> |
|
| 129 |
> |
GBMap%nGBtypes = nGBtypes + nLJTypes |
| 130 |
> |
|
| 131 |
> |
allocate(GBMap%GBtypes(nGBtypes + nLJTypes)) |
| 132 |
> |
|
| 133 |
|
ntypes = getSize(atypes) |
| 134 |
|
|
| 135 |
< |
allocate(GBMap%atidToGBtype(ntypes)) |
| 135 |
> |
allocate(GBMap%atidToGBtype(ntypes)) |
| 136 |
> |
endif |
| 137 |
> |
|
| 138 |
> |
GBMap%currentGBtype = GBMap%currentGBtype + 1 |
| 139 |
> |
current = GBMap%currentGBtype |
| 140 |
> |
|
| 141 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 142 |
> |
|
| 143 |
> |
GBMap%atidToGBtype(myATID) = current |
| 144 |
> |
GBMap%GBtypes(current)%atid = myATID |
| 145 |
> |
GBMap%GBtypes(current)%d = d |
| 146 |
> |
GBMap%GBtypes(current)%l = l |
| 147 |
> |
GBMap%GBtypes(current)%eps = eps |
| 148 |
> |
GBMap%GBtypes(current)%eps_ratio = eps_ratio |
| 149 |
> |
GBMap%GBtypes(current)%dw = dw |
| 150 |
> |
GBMap%GBtypes(current)%isLJ = .false. |
| 151 |
> |
|
| 152 |
> |
return |
| 153 |
> |
end subroutine newGBtype |
| 154 |
> |
|
| 155 |
> |
subroutine complete_GB_FF(status) |
| 156 |
> |
integer :: status |
| 157 |
> |
integer :: i, j, l, m, lm, function_type |
| 158 |
> |
real(kind=dp) :: thisDP, sigma |
| 159 |
> |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current |
| 160 |
> |
logical :: thisProperty |
| 161 |
> |
|
| 162 |
> |
status = 0 |
| 163 |
> |
if (GBMap%currentGBtype == 0) then |
| 164 |
> |
call handleError("complete_GB_FF", "No members in GBMap") |
| 165 |
> |
status = -1 |
| 166 |
> |
return |
| 167 |
> |
end if |
| 168 |
> |
|
| 169 |
> |
nAtypes = getSize(atypes) |
| 170 |
> |
|
| 171 |
> |
if (nAtypes == 0) then |
| 172 |
> |
status = -1 |
| 173 |
> |
return |
| 174 |
> |
end if |
| 175 |
> |
|
| 176 |
> |
! atypes comes from c side |
| 177 |
> |
do i = 1, nAtypes |
| 178 |
|
|
| 179 |
< |
!! initialize atidToGBtype to -1 so that we can use this |
| 180 |
< |
!! array to figure out which atom comes first in the GBLJ |
| 181 |
< |
!! routine |
| 179 |
> |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
| 180 |
> |
call getElementProperty(atypes, myATID, "is_LennardJones", thisProperty) |
| 181 |
> |
|
| 182 |
> |
if (thisProperty) then |
| 183 |
> |
GBMap%currentGBtype = GBMap%currentGBtype + 1 |
| 184 |
> |
current = GBMap%currentGBtype |
| 185 |
> |
|
| 186 |
> |
GBMap%atidToGBtype(myATID) = current |
| 187 |
> |
GBMap%GBtypes(current)%atid = myATID |
| 188 |
> |
GBMap%GBtypes(current)%isLJ = .true. |
| 189 |
> |
GBMap%GBtypes(current)%d = getSigma(myATID) |
| 190 |
> |
GBMap%GBtypes(current)%l = GBMap%GBtypes(current)%d |
| 191 |
> |
GBMap%GBtypes(current)%eps = getEpsilon(myATID) |
| 192 |
> |
GBMap%GBtypes(current)%eps_ratio = 1.0_dp |
| 193 |
> |
GBMap%GBtypes(current)%dw = 1.0_dp |
| 194 |
> |
|
| 195 |
> |
endif |
| 196 |
> |
|
| 197 |
> |
end do |
| 198 |
> |
|
| 199 |
> |
haveGBMap = .true. |
| 200 |
> |
|
| 201 |
> |
end subroutine complete_GB_FF |
| 202 |
|
|
| 203 |
< |
do i = 1, ntypes |
| 204 |
< |
GBMap%atidToGBtype(i) = -1 |
| 205 |
< |
enddo |
| 203 |
> |
subroutine createGBMixingMap() |
| 204 |
> |
integer :: nGBtypes, i, j |
| 205 |
> |
real (kind = dp) :: d1, l1, e1, er1, dw1 |
| 206 |
> |
real (kind = dp) :: d2, l2, e2, er2, dw2 |
| 207 |
> |
real (kind = dp) :: er, ermu, xp, ap2 |
| 208 |
|
|
| 209 |
+ |
if (GBMap%currentGBtype == 0) then |
| 210 |
+ |
call handleError("GB", "No members in GBMap") |
| 211 |
+ |
return |
| 212 |
+ |
end if |
| 213 |
+ |
|
| 214 |
+ |
nGBtypes = GBMap%nGBtypes |
| 215 |
+ |
|
| 216 |
+ |
if (.not. allocated(GBMixingMap)) then |
| 217 |
+ |
allocate(GBMixingMap(nGBtypes, nGBtypes)) |
| 218 |
|
endif |
| 219 |
|
|
| 220 |
< |
GBMap%currentGBtype = GBMap%currentGBtype + 1 |
| 128 |
< |
current = GBMap%currentGBtype |
| 220 |
> |
do i = 1, nGBtypes |
| 221 |
|
|
| 222 |
< |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 223 |
< |
GBMap%atidToGBtype(myATID) = current |
| 224 |
< |
GBMap%GBtypes(current)%atid = myATID |
| 225 |
< |
GBMap%GBtypes(current)%sigma = sigma |
| 226 |
< |
GBMap%GBtypes(current)%l2b_ratio = l2b_ratio |
| 135 |
< |
GBMap%GBtypes(current)%eps = eps |
| 136 |
< |
GBMap%GBtypes(current)%eps_ratio = eps_ratio |
| 137 |
< |
GBMap%GBtypes(current)%mu = mu |
| 138 |
< |
GBMap%GBtypes(current)%nu = nu |
| 139 |
< |
GBMap%GBtypes(current)%sigma_l = sigma*l2b_ratio |
| 140 |
< |
GBMap%GBtypes(current)%eps_l = eps*eps_ratio |
| 222 |
> |
d1 = GBMap%GBtypes(i)%d |
| 223 |
> |
l1 = GBMap%GBtypes(i)%l |
| 224 |
> |
e1 = GBMap%GBtypes(i)%eps |
| 225 |
> |
er1 = GBMap%GBtypes(i)%eps_ratio |
| 226 |
> |
dw1 = GBMap%GBtypes(i)%dw |
| 227 |
|
|
| 228 |
< |
return |
| 143 |
< |
end subroutine newGBtype |
| 228 |
> |
do j = i, nGBtypes |
| 229 |
|
|
| 230 |
+ |
d2 = GBMap%GBtypes(j)%d |
| 231 |
+ |
l2 = GBMap%GBtypes(j)%l |
| 232 |
+ |
e2 = GBMap%GBtypes(j)%eps |
| 233 |
+ |
er2 = GBMap%GBtypes(j)%eps_ratio |
| 234 |
+ |
dw2 = GBMap%GBtypes(j)%dw |
| 235 |
+ |
|
| 236 |
+ |
GBMixingMap(i,j)%sigma0 = sqrt(d1*d1 + d2*d2) |
| 237 |
+ |
GBMixingMap(i,j)%xa2 = (l1*l1 - d1*d1)/(l1*l1 + d2*d2) |
| 238 |
+ |
GBMixingMap(i,j)%xai2 = (l2*l2 - d2*d2)/(l2*l2 + d1*d1) |
| 239 |
+ |
GBMixingMap(i,j)%x2 = (l1*l1 - d1*d1) * (l2*l2 - d2*d2) / & |
| 240 |
+ |
((l2*l2 + d1*d1) * (l1*l1 + d2*d2)) |
| 241 |
+ |
|
| 242 |
+ |
! assumed LB mixing rules for now: |
| 243 |
+ |
|
| 244 |
+ |
GBMixingMap(i,j)%dw = 0.5_dp * (dw1 + dw2) |
| 245 |
+ |
GBMixingMap(i,j)%eps0 = sqrt(e1 * e2) |
| 246 |
+ |
|
| 247 |
+ |
er = sqrt(er1 * er2) |
| 248 |
+ |
ermu = er**(1.0_dp / mu) |
| 249 |
+ |
xp = (1.0_dp - ermu) / (1.0_dp + ermu) |
| 250 |
+ |
ap2 = 1.0_dp / (1.0_dp + ermu) |
| 251 |
+ |
|
| 252 |
+ |
GBMixingMap(i,j)%xp2 = xp*xp |
| 253 |
+ |
GBMixingMap(i,j)%xpap2 = xp*ap2 |
| 254 |
+ |
GBMixingMap(i,j)%xpapi2 = xp/ap2 |
| 255 |
+ |
|
| 256 |
+ |
if (i.ne.j) then |
| 257 |
+ |
GBMixingMap(j,i)%sigma0 = GBMixingMap(i,j)%sigma0 |
| 258 |
+ |
GBMixingMap(j,i)%dw = GBMixingMap(i,j)%dw |
| 259 |
+ |
GBMixingMap(j,i)%eps0 = GBMixingMap(i,j)%eps0 |
| 260 |
+ |
GBMixingMap(j,i)%x2 = GBMixingMap(i,j)%x2 |
| 261 |
+ |
GBMixingMap(j,i)%xa2 = GBMixingMap(i,j)%xa2 |
| 262 |
+ |
GBMixingMap(j,i)%xai2 = GBMixingMap(i,j)%xai2 |
| 263 |
+ |
GBMixingMap(j,i)%xp2 = GBMixingMap(i,j)%xp2 |
| 264 |
+ |
GBMixingMap(j,i)%xpap2 = GBMixingMap(i,j)%xpap2 |
| 265 |
+ |
GBMixingMap(j,i)%xpapi2 = GBMixingMap(i,j)%xpapi2 |
| 266 |
+ |
endif |
| 267 |
+ |
enddo |
| 268 |
+ |
enddo |
| 269 |
+ |
haveMixingMap = .true. |
| 270 |
+ |
|
| 271 |
+ |
end subroutine createGBMixingMap |
| 272 |
|
|
| 273 |
+ |
|
| 274 |
|
!! gay berne cutoff should be a parameter in globals, this is a temporary |
| 275 |
|
!! work around - this should be fixed when gay berne is up and running |
| 276 |
|
|
| 277 |
|
function getGayBerneCut(atomID) result(cutValue) |
| 278 |
|
integer, intent(in) :: atomID |
| 279 |
|
integer :: gbt1 |
| 280 |
< |
real(kind=dp) :: cutValue, sigma, l2b_ratio |
| 280 |
> |
real(kind=dp) :: cutValue, l, d |
| 281 |
|
|
| 282 |
|
if (GBMap%currentGBtype == 0) then |
| 283 |
|
call handleError("GB", "No members in GBMap") |
| 285 |
|
end if |
| 286 |
|
|
| 287 |
|
gbt1 = GBMap%atidToGBtype(atomID) |
| 288 |
< |
sigma = GBMap%GBtypes(gbt1)%sigma |
| 289 |
< |
l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
| 288 |
> |
l = GBMap%GBtypes(gbt1)%l |
| 289 |
> |
d = GBMap%GBtypes(gbt1)%d |
| 290 |
> |
cutValue = 2.5_dp*max(l,d) |
| 291 |
|
|
| 163 |
– |
cutValue = l2b_ratio*sigma*2.5_dp |
| 292 |
|
end function getGayBerneCut |
| 293 |
|
|
| 294 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 295 |
< |
pot, A, f, t, do_pot) |
| 295 |
> |
pot, Amat, f, t, do_pot) |
| 296 |
|
|
| 297 |
|
integer, intent(in) :: atom1, atom2 |
| 298 |
|
integer :: atid1, atid2, gbt1, gbt2, id1, id2 |
| 300 |
|
real (kind=dp), dimension(3), intent(in) :: d |
| 301 |
|
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 302 |
|
real (kind=dp) :: pot, sw, vpair |
| 303 |
< |
real (kind=dp), dimension(9,nLocal) :: A |
| 303 |
> |
real (kind=dp), dimension(9,nLocal) :: Amat |
| 304 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 305 |
|
real (kind=dp), dimension(3,nLocal) :: t |
| 306 |
|
logical, intent(in) :: do_pot |
| 307 |
< |
real (kind = dp), dimension(3) :: ul1 |
| 180 |
< |
real (kind = dp), dimension(3) :: ul2 |
| 307 |
> |
real (kind = dp), dimension(3) :: ul1, ul2, rxu1, rxu2, uxu, rhat |
| 308 |
|
|
| 309 |
< |
real(kind=dp) :: sigma, l2b_ratio, epsilon, eps_ratio, mu, nu, sigma_l, eps_l |
| 310 |
< |
real(kind=dp) :: chi, chiprime, emu, s2 |
| 311 |
< |
real(kind=dp) :: r4, rdotu1, rdotu2, u1dotu2, g, gp, gpi, gmu, gmum |
| 312 |
< |
real(kind=dp) :: curlyE, enu, enum, eps, dotsum, dotdiff, ds2, dd2 |
| 313 |
< |
real(kind=dp) :: opXdot, omXdot, opXpdot, omXpdot, pref, gfact |
| 314 |
< |
real(kind=dp) :: BigR, Ri, Ri2, Ri6, Ri7, Ri12, Ri13, R126, R137 |
| 315 |
< |
real(kind=dp) :: dru1dx, dru1dy, dru1dz |
| 316 |
< |
real(kind=dp) :: dru2dx, dru2dy, dru2dz |
| 317 |
< |
real(kind=dp) :: dBigRdx, dBigRdy, dBigRdz |
| 318 |
< |
real(kind=dp) :: dBigRdu1x, dBigRdu1y, dBigRdu1z |
| 192 |
< |
real(kind=dp) :: dBigRdu2x, dBigRdu2y, dBigRdu2z |
| 193 |
< |
real(kind=dp) :: dUdx, dUdy, dUdz |
| 194 |
< |
real(kind=dp) :: dUdu1x, dUdu1y, dUdu1z, dUdu2x, dUdu2y, dUdu2z |
| 195 |
< |
real(kind=dp) :: dcE, dcEdu1x, dcEdu1y, dcEdu1z, dcEdu2x, dcEdu2y, dcEdu2z |
| 196 |
< |
real(kind=dp) :: depsdu1x, depsdu1y, depsdu1z, depsdu2x, depsdu2y, depsdu2z |
| 197 |
< |
real(kind=dp) :: drdx, drdy, drdz |
| 198 |
< |
real(kind=dp) :: dgdx, dgdy, dgdz |
| 199 |
< |
real(kind=dp) :: dgdu1x, dgdu1y, dgdu1z, dgdu2x, dgdu2y, dgdu2z |
| 200 |
< |
real(kind=dp) :: dgpdx, dgpdy, dgpdz |
| 201 |
< |
real(kind=dp) :: dgpdu1x, dgpdu1y, dgpdu1z, dgpdu2x, dgpdu2y, dgpdu2z |
| 202 |
< |
real(kind=dp) :: line1a, line1bx, line1by, line1bz |
| 203 |
< |
real(kind=dp) :: line2a, line2bx, line2by, line2bz |
| 204 |
< |
real(kind=dp) :: line3a, line3b, line3, line3x, line3y, line3z |
| 205 |
< |
real(kind=dp) :: term1x, term1y, term1z, term1u1x, term1u1y, term1u1z |
| 206 |
< |
real(kind=dp) :: term1u2x, term1u2y, term1u2z |
| 207 |
< |
real(kind=dp) :: term2a, term2b, term2u1x, term2u1y, term2u1z |
| 208 |
< |
real(kind=dp) :: term2u2x, term2u2y, term2u2z |
| 209 |
< |
real(kind=dp) :: yick1, yick2, mess1, mess2 |
| 210 |
< |
|
| 309 |
> |
real (kind = dp) :: sigma0, dw, eps0, x2, xa2, xai2, xp2, xpap2, xpapi2 |
| 310 |
> |
real (kind = dp) :: e1, e2, eps, sigma, s3, s03, au, bu, a, b, g, g2 |
| 311 |
> |
real (kind = dp) :: U, BigR, R3, R6, R7, R12, R13, H, Hp, fx, fy, fz |
| 312 |
> |
real (kind = dp) :: dUdr, dUda, dUdb, dUdg, pref1, pref2 |
| 313 |
> |
logical :: i_is_lj, j_is_lj |
| 314 |
> |
|
| 315 |
> |
if (.not.haveMixingMap) then |
| 316 |
> |
call createGBMixingMap() |
| 317 |
> |
endif |
| 318 |
> |
|
| 319 |
|
#ifdef IS_MPI |
| 320 |
|
atid1 = atid_Row(atom1) |
| 321 |
|
atid2 = atid_Col(atom2) |
| 325 |
|
#endif |
| 326 |
|
|
| 327 |
|
gbt1 = GBMap%atidToGBtype(atid1) |
| 328 |
< |
gbt2 = GBMap%atidToGBtype(atid2) |
| 328 |
> |
gbt2 = GBMap%atidToGBtype(atid2) |
| 329 |
|
|
| 330 |
< |
if (gbt1 .eq. gbt2) then |
| 331 |
< |
sigma = GBMap%GBtypes(gbt1)%sigma |
| 224 |
< |
l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
| 225 |
< |
epsilon = GBMap%GBtypes(gbt1)%eps |
| 226 |
< |
eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
| 227 |
< |
mu = GBMap%GBtypes(gbt1)%mu |
| 228 |
< |
nu = GBMap%GBtypes(gbt1)%nu |
| 229 |
< |
sigma_l = GBMap%GBtypes(gbt1)%sigma_l |
| 230 |
< |
eps_l = GBMap%GBtypes(gbt1)%eps_l |
| 231 |
< |
else |
| 232 |
< |
call handleError("GB", "GB-pair was called with two different GB types!") |
| 233 |
< |
endif |
| 330 |
> |
i_is_LJ = GBMap%GBTypes(gbt1)%isLJ |
| 331 |
> |
j_is_LJ = GBMap%GBTypes(gbt2)%isLJ |
| 332 |
|
|
| 333 |
< |
s2 = (l2b_ratio)**2 |
| 334 |
< |
emu = (eps_ratio)**(1.0d0/mu) |
| 335 |
< |
|
| 336 |
< |
chi = (s2 - 1.0d0)/(s2 + 1.0d0) |
| 337 |
< |
chiprime = (1.0d0 - emu)/(1.0d0 + emu) |
| 338 |
< |
|
| 339 |
< |
r4 = r2*r2 |
| 340 |
< |
|
| 333 |
> |
sigma0 = GBMixingMap(gbt1, gbt2)%sigma0 |
| 334 |
> |
dw = GBMixingMap(gbt1, gbt2)%dw |
| 335 |
> |
eps0 = GBMixingMap(gbt1, gbt2)%eps0 |
| 336 |
> |
x2 = GBMixingMap(gbt1, gbt2)%x2 |
| 337 |
> |
xa2 = GBMixingMap(gbt1, gbt2)%xa2 |
| 338 |
> |
xai2 = GBMixingMap(gbt1, gbt2)%xai2 |
| 339 |
> |
xp2 = GBMixingMap(gbt1, gbt2)%xp2 |
| 340 |
> |
xpap2 = GBMixingMap(gbt1, gbt2)%xpap2 |
| 341 |
> |
xpapi2 = GBMixingMap(gbt1, gbt2)%xpapi2 |
| 342 |
> |
|
| 343 |
|
#ifdef IS_MPI |
| 344 |
|
ul1(1) = A_Row(7,atom1) |
| 345 |
|
ul1(2) = A_Row(8,atom1) |
| 349 |
|
ul2(2) = A_Col(8,atom2) |
| 350 |
|
ul2(3) = A_Col(9,atom2) |
| 351 |
|
#else |
| 352 |
< |
ul1(1) = A(7,atom1) |
| 353 |
< |
ul1(2) = A(8,atom1) |
| 354 |
< |
ul1(3) = A(9,atom1) |
| 352 |
> |
ul1(1) = Amat(7,atom1) |
| 353 |
> |
ul1(2) = Amat(8,atom1) |
| 354 |
> |
ul1(3) = Amat(9,atom1) |
| 355 |
|
|
| 356 |
< |
ul2(1) = A(7,atom2) |
| 357 |
< |
ul2(2) = A(8,atom2) |
| 358 |
< |
ul2(3) = A(9,atom2) |
| 356 |
> |
ul2(1) = Amat(7,atom2) |
| 357 |
> |
ul2(2) = Amat(8,atom2) |
| 358 |
> |
ul2(3) = Amat(9,atom2) |
| 359 |
|
#endif |
| 360 |
|
|
| 361 |
< |
dru1dx = ul1(1) |
| 362 |
< |
dru2dx = ul2(1) |
| 363 |
< |
dru1dy = ul1(2) |
| 364 |
< |
dru2dy = ul2(2) |
| 365 |
< |
dru1dz = ul1(3) |
| 366 |
< |
dru2dz = ul2(3) |
| 267 |
< |
|
| 268 |
< |
drdx = d(1) / r |
| 269 |
< |
drdy = d(2) / r |
| 270 |
< |
drdz = d(3) / r |
| 271 |
< |
|
| 272 |
< |
! do some dot products: |
| 273 |
< |
! NB the r in these dot products is the actual intermolecular vector, |
| 274 |
< |
! and is not the unit vector in that direction. |
| 275 |
< |
|
| 276 |
< |
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 277 |
< |
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 278 |
< |
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 361 |
> |
if (i_is_LJ) then |
| 362 |
> |
a = 0.0_dp |
| 363 |
> |
ul1 = 0.0_dp |
| 364 |
> |
else |
| 365 |
> |
a = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 366 |
> |
endif |
| 367 |
|
|
| 368 |
< |
! This stuff is all for the calculation of g(Chi) and dgdx |
| 369 |
< |
! Line numbers roughly follow the lines in equation A25 of Luckhurst |
| 370 |
< |
! et al. Liquid Crystals 8, 451-464 (1990). |
| 371 |
< |
! We note however, that there are some major typos in that Appendix |
| 372 |
< |
! of the Luckhurst paper, particularly in equations A23, A29 and A31 |
| 373 |
< |
! We have attempted to correct them below. |
| 286 |
< |
|
| 287 |
< |
dotsum = rdotu1+rdotu2 |
| 288 |
< |
dotdiff = rdotu1-rdotu2 |
| 289 |
< |
ds2 = dotsum*dotsum |
| 290 |
< |
dd2 = dotdiff*dotdiff |
| 291 |
< |
|
| 292 |
< |
opXdot = 1.0d0 + Chi*u1dotu2 |
| 293 |
< |
omXdot = 1.0d0 - Chi*u1dotu2 |
| 294 |
< |
opXpdot = 1.0d0 + ChiPrime*u1dotu2 |
| 295 |
< |
omXpdot = 1.0d0 - ChiPrime*u1dotu2 |
| 296 |
< |
|
| 297 |
< |
line1a = dotsum/opXdot |
| 298 |
< |
line1bx = dru1dx + dru2dx |
| 299 |
< |
line1by = dru1dy + dru2dy |
| 300 |
< |
line1bz = dru1dz + dru2dz |
| 301 |
< |
|
| 302 |
< |
line2a = dotdiff/omXdot |
| 303 |
< |
line2bx = dru1dx - dru2dx |
| 304 |
< |
line2by = dru1dy - dru2dy |
| 305 |
< |
line2bz = dru1dz - dru2dz |
| 306 |
< |
|
| 307 |
< |
term1x = -Chi*(line1a*line1bx + line2a*line2bx)/r2 |
| 308 |
< |
term1y = -Chi*(line1a*line1by + line2a*line2by)/r2 |
| 309 |
< |
term1z = -Chi*(line1a*line1bz + line2a*line2bz)/r2 |
| 310 |
< |
|
| 311 |
< |
line3a = ds2/opXdot |
| 312 |
< |
line3b = dd2/omXdot |
| 313 |
< |
line3 = Chi*(line3a + line3b)/r4 |
| 314 |
< |
line3x = d(1)*line3 |
| 315 |
< |
line3y = d(2)*line3 |
| 316 |
< |
line3z = d(3)*line3 |
| 317 |
< |
|
| 318 |
< |
dgdx = term1x + line3x |
| 319 |
< |
dgdy = term1y + line3y |
| 320 |
< |
dgdz = term1z + line3z |
| 368 |
> |
if (j_is_LJ) then |
| 369 |
> |
b = 0.0_dp |
| 370 |
> |
ul2 = 0.0_dp |
| 371 |
> |
else |
| 372 |
> |
b = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 373 |
> |
endif |
| 374 |
|
|
| 375 |
< |
term1u1x = 2.0d0*(line1a+line2a)*d(1) |
| 376 |
< |
term1u1y = 2.0d0*(line1a+line2a)*d(2) |
| 377 |
< |
term1u1z = 2.0d0*(line1a+line2a)*d(3) |
| 378 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 379 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 327 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 328 |
< |
|
| 329 |
< |
term2a = -line3a/opXdot |
| 330 |
< |
term2b = line3b/omXdot |
| 331 |
< |
|
| 332 |
< |
term2u1x = Chi*ul2(1)*(term2a + term2b) |
| 333 |
< |
term2u1y = Chi*ul2(2)*(term2a + term2b) |
| 334 |
< |
term2u1z = Chi*ul2(3)*(term2a + term2b) |
| 335 |
< |
term2u2x = Chi*ul1(1)*(term2a + term2b) |
| 336 |
< |
term2u2y = Chi*ul1(2)*(term2a + term2b) |
| 337 |
< |
term2u2z = Chi*ul1(3)*(term2a + term2b) |
| 338 |
< |
|
| 339 |
< |
pref = -Chi*0.5d0/r2 |
| 375 |
> |
if (i_is_LJ.or.j_is_LJ) then |
| 376 |
> |
g = 0.0_dp |
| 377 |
> |
else |
| 378 |
> |
g = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 379 |
> |
endif |
| 380 |
|
|
| 381 |
< |
dgdu1x = pref*(term1u1x+term2u1x) |
| 382 |
< |
dgdu1y = pref*(term1u1y+term2u1y) |
| 383 |
< |
dgdu1z = pref*(term1u1z+term2u1z) |
| 344 |
< |
dgdu2x = pref*(term1u2x+term2u2x) |
| 345 |
< |
dgdu2y = pref*(term1u2y+term2u2y) |
| 346 |
< |
dgdu2z = pref*(term1u2z+term2u2z) |
| 381 |
> |
au = a / r |
| 382 |
> |
bu = b / r |
| 383 |
> |
g2 = g*g |
| 384 |
|
|
| 385 |
< |
g = 1.0d0 - Chi*(line3a + line3b)/(2.0d0*r2) |
| 386 |
< |
|
| 387 |
< |
BigR = (r - sigma*(g**(-0.5d0)) + sigma)/sigma |
| 388 |
< |
Ri = 1.0d0/BigR |
| 389 |
< |
Ri2 = Ri*Ri |
| 390 |
< |
Ri6 = Ri2*Ri2*Ri2 |
| 391 |
< |
Ri7 = Ri6*Ri |
| 392 |
< |
Ri12 = Ri6*Ri6 |
| 393 |
< |
Ri13 = Ri6*Ri7 |
| 385 |
> |
H = (xa2 * au + xai2 * bu - 2.0_dp*x2*au*bu*g) / (1.0_dp - x2*g2) |
| 386 |
> |
Hp = (xpap2*au + xpapi2*bu - 2.0_dp*xp2*au*bu*g) / (1.0_dp - xp2*g2) |
| 387 |
> |
sigma = sigma0 / sqrt(1.0_dp - H) |
| 388 |
> |
e1 = 1.0_dp / sqrt(1.0_dp - x2*g2) |
| 389 |
> |
e2 = 1.0_dp - Hp |
| 390 |
> |
eps = eps0 * (e1**nu) * (e2**mu) |
| 391 |
> |
BigR = dw*sigma0 / (r - sigma + dw*sigma0) |
| 392 |
> |
|
| 393 |
> |
R3 = BigR*BigR*BigR |
| 394 |
> |
R6 = R3*R3 |
| 395 |
> |
R7 = R6 * BigR |
| 396 |
> |
R12 = R6*R6 |
| 397 |
> |
R13 = R6*R7 |
| 398 |
|
|
| 399 |
< |
gfact = (g**(-1.5d0))*0.5d0 |
| 399 |
> |
U = 4.0_dp * eps * (R12 - R6) |
| 400 |
|
|
| 401 |
< |
dBigRdx = drdx/sigma + dgdx*gfact |
| 402 |
< |
dBigRdy = drdy/sigma + dgdy*gfact |
| 362 |
< |
dBigRdz = drdz/sigma + dgdz*gfact |
| 401 |
> |
s3 = sigma*sigma*sigma |
| 402 |
> |
s03 = sigma0*sigma0*sigma0 |
| 403 |
|
|
| 404 |
< |
dBigRdu1x = dgdu1x*gfact |
| 405 |
< |
dBigRdu1y = dgdu1y*gfact |
| 366 |
< |
dBigRdu1z = dgdu1z*gfact |
| 367 |
< |
dBigRdu2x = dgdu2x*gfact |
| 368 |
< |
dBigRdu2y = dgdu2y*gfact |
| 369 |
< |
dBigRdu2z = dgdu2z*gfact |
| 404 |
> |
pref1 = - 8.0_dp * eps * mu * (R12 - R6) / (e2 * r) |
| 405 |
> |
pref2 = 8.0_dp * eps * s3 * (6.0_dp*R13 - 3.0_dp*R7) / (dw*r*s03) |
| 406 |
|
|
| 407 |
< |
! Now, we must do it again for g(ChiPrime) and dgpdx |
| 372 |
< |
|
| 373 |
< |
line1a = dotsum/opXpdot |
| 374 |
< |
line2a = dotdiff/omXpdot |
| 375 |
< |
term1x = -ChiPrime*(line1a*line1bx + line2a*line2bx)/r2 |
| 376 |
< |
term1y = -ChiPrime*(line1a*line1by + line2a*line2by)/r2 |
| 377 |
< |
term1z = -ChiPrime*(line1a*line1bz + line2a*line2bz)/r2 |
| 378 |
< |
line3a = ds2/opXpdot |
| 379 |
< |
line3b = dd2/omXpdot |
| 380 |
< |
line3 = ChiPrime*(line3a + line3b)/r4 |
| 381 |
< |
line3x = d(1)*line3 |
| 382 |
< |
line3y = d(2)*line3 |
| 383 |
< |
line3z = d(3)*line3 |
| 407 |
> |
dUdr = - (pref1 * Hp + pref2 * (sigma0*sigma0*r/s3 - H)) |
| 408 |
|
|
| 409 |
< |
dgpdx = term1x + line3x |
| 410 |
< |
dgpdy = term1y + line3y |
| 387 |
< |
dgpdz = term1z + line3z |
| 409 |
> |
dUda = pref1 * (xpap2*au - xp2*bu*g) / (1.0_dp - xp2 * g2) & |
| 410 |
> |
+ pref2 * (xa2 * au - x2 *bu*g) / (1.0_dp - x2 * g2) |
| 411 |
|
|
| 412 |
< |
term1u1x = 2.00d0*(line1a+line2a)*d(1) |
| 413 |
< |
term1u1y = 2.00d0*(line1a+line2a)*d(2) |
| 391 |
< |
term1u1z = 2.00d0*(line1a+line2a)*d(3) |
| 392 |
< |
term1u2x = 2.0d0*(line1a-line2a)*d(1) |
| 393 |
< |
term1u2y = 2.0d0*(line1a-line2a)*d(2) |
| 394 |
< |
term1u2z = 2.0d0*(line1a-line2a)*d(3) |
| 412 |
> |
dUdb = pref1 * (xpapi2*bu - xp2*au*g) / (1.0_dp - xp2 * g2) & |
| 413 |
> |
+ pref2 * (xai2 * bu - x2 *au*g) / (1.0_dp - x2 * g2) |
| 414 |
|
|
| 415 |
< |
term2a = -line3a/opXpdot |
| 416 |
< |
term2b = line3b/omXpdot |
| 417 |
< |
|
| 418 |
< |
term2u1x = ChiPrime*ul2(1)*(term2a + term2b) |
| 419 |
< |
term2u1y = ChiPrime*ul2(2)*(term2a + term2b) |
| 420 |
< |
term2u1z = ChiPrime*ul2(3)*(term2a + term2b) |
| 421 |
< |
term2u2x = ChiPrime*ul1(1)*(term2a + term2b) |
| 403 |
< |
term2u2y = ChiPrime*ul1(2)*(term2a + term2b) |
| 404 |
< |
term2u2z = ChiPrime*ul1(3)*(term2a + term2b) |
| 405 |
< |
|
| 406 |
< |
pref = -ChiPrime*0.5d0/r2 |
| 407 |
< |
|
| 408 |
< |
dgpdu1x = pref*(term1u1x+term2u1x) |
| 409 |
< |
dgpdu1y = pref*(term1u1y+term2u1y) |
| 410 |
< |
dgpdu1z = pref*(term1u1z+term2u1z) |
| 411 |
< |
dgpdu2x = pref*(term1u2x+term2u2x) |
| 412 |
< |
dgpdu2y = pref*(term1u2y+term2u2y) |
| 413 |
< |
dgpdu2z = pref*(term1u2z+term2u2z) |
| 414 |
< |
|
| 415 |
< |
gp = 1.0d0 - ChiPrime*(line3a + line3b)/(2.0d0*r2) |
| 416 |
< |
gmu = gp**mu |
| 417 |
< |
gpi = 1.0d0 / gp |
| 418 |
< |
gmum = gmu*gpi |
| 415 |
> |
dUdg = 4.0_dp * eps * nu * (R12 - R6) * x2 * g / (1.0_dp - x2*g2) & |
| 416 |
> |
+ 8.0_dp * eps * mu * (R12 - R6) * (xp2*au*bu - Hp*xp2*g) / & |
| 417 |
> |
(1.0_dp - xp2 * g2) / e2 & |
| 418 |
> |
+ 8.0_dp * eps * s3 * (3.0_dp * R7 - 6.0_dp * R13) * & |
| 419 |
> |
(x2 * au * bu - H * x2 * g) / (1.0_dp - x2 * g2) / (dw * s03) |
| 420 |
> |
|
| 421 |
> |
rhat = d / r |
| 422 |
|
|
| 423 |
< |
curlyE = 1.0d0/sqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
| 424 |
< |
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
| 423 |
> |
fx = -dUdr * rhat(1) - dUda * ul1(1) - dUdb * ul2(1) |
| 424 |
> |
fy = -dUdr * rhat(2) - dUda * ul1(2) - dUdb * ul2(2) |
| 425 |
> |
fx = -dUdr * rhat(3) - dUda * ul1(3) - dUdb * ul2(3) |
| 426 |
|
|
| 427 |
< |
dcEdu1x = dcE*ul2(1) |
| 428 |
< |
dcEdu1y = dcE*ul2(2) |
| 429 |
< |
dcEdu1z = dcE*ul2(3) |
| 430 |
< |
dcEdu2x = dcE*ul1(1) |
| 427 |
< |
dcEdu2y = dcE*ul1(2) |
| 428 |
< |
dcEdu2z = dcE*ul1(3) |
| 429 |
< |
|
| 430 |
< |
enu = curlyE**nu |
| 431 |
< |
enum = enu/curlyE |
| 432 |
< |
|
| 433 |
< |
eps = epsilon*enu*gmu |
| 434 |
< |
|
| 435 |
< |
yick1 = epsilon*enu*mu*gmum |
| 436 |
< |
yick2 = epsilon*gmu*nu*enum |
| 437 |
< |
|
| 438 |
< |
depsdu1x = yick1*dgpdu1x + yick2*dcEdu1x |
| 439 |
< |
depsdu1y = yick1*dgpdu1y + yick2*dcEdu1y |
| 440 |
< |
depsdu1z = yick1*dgpdu1z + yick2*dcEdu1z |
| 441 |
< |
depsdu2x = yick1*dgpdu2x + yick2*dcEdu2x |
| 442 |
< |
depsdu2y = yick1*dgpdu2y + yick2*dcEdu2y |
| 443 |
< |
depsdu2z = yick1*dgpdu2z + yick2*dcEdu2z |
| 444 |
< |
|
| 445 |
< |
R126 = Ri12 - Ri6 |
| 446 |
< |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
| 447 |
< |
|
| 448 |
< |
mess1 = gmu*R137 |
| 449 |
< |
mess2 = R126*mu*gmum |
| 450 |
< |
|
| 451 |
< |
dUdx = 4.0d0*epsilon*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
| 452 |
< |
dUdy = 4.0d0*epsilon*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
| 453 |
< |
dUdz = 4.0d0*epsilon*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
| 454 |
< |
|
| 455 |
< |
dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x)*sw |
| 456 |
< |
dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y)*sw |
| 457 |
< |
dUdu1z = 4.0d0*(R126*depsdu1z + eps*R137*dBigRdu1z)*sw |
| 458 |
< |
dUdu2x = 4.0d0*(R126*depsdu2x + eps*R137*dBigRdu2x)*sw |
| 459 |
< |
dUdu2y = 4.0d0*(R126*depsdu2y + eps*R137*dBigRdu2y)*sw |
| 460 |
< |
dUdu2z = 4.0d0*(R126*depsdu2z + eps*R137*dBigRdu2z)*sw |
| 461 |
< |
|
| 427 |
> |
rxu1 = cross_product(d, ul1) |
| 428 |
> |
rxu2 = cross_product(d, ul2) |
| 429 |
> |
uxu = cross_product(ul1, ul2) |
| 430 |
> |
|
| 431 |
|
#ifdef IS_MPI |
| 432 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
| 433 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + dUdy |
| 434 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + dUdz |
| 432 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 433 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 434 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 435 |
|
|
| 436 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - dUdx |
| 437 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
| 438 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
| 436 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 437 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 438 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 439 |
|
|
| 440 |
< |
t_Row(1,atom1) = t_Row(1,atom1) + ul1(3)*dUdu1y - ul1(2)*dUdu1z |
| 441 |
< |
t_Row(2,atom1) = t_Row(2,atom1) + ul1(1)*dUdu1z - ul1(3)*dUdu1x |
| 442 |
< |
t_Row(3,atom1) = t_Row(3,atom1) + ul1(2)*dUdu1x - ul1(1)*dUdu1y |
| 443 |
< |
|
| 444 |
< |
t_Col(1,atom2) = t_Col(1,atom2) + ul2(3)*dUdu2y - ul2(2)*dUdu2z |
| 445 |
< |
t_Col(2,atom2) = t_Col(2,atom2) + ul2(1)*dUdu2z - ul2(3)*dUdu2x |
| 446 |
< |
t_Col(3,atom2) = t_Col(3,atom2) + ul2(2)*dUdu2x - ul2(1)*dUdu2y |
| 440 |
> |
t_Row(1,atom1) = t_Row(1,atom1) + dUda*rxu1(1) - dUdg*uxu(1) |
| 441 |
> |
t_Row(2,atom1) = t_Row(2,atom1) + dUda*rxu1(2) - dUdg*uxu(2) |
| 442 |
> |
t_Row(3,atom1) = t_Row(3,atom1) + dUda*rxu1(3) - dUdg*uxu(3) |
| 443 |
> |
|
| 444 |
> |
t_Col(1,atom2) = t_Col(1,atom2) + dUdb*rxu2(1) + dUdg*uxu(1) |
| 445 |
> |
t_Col(2,atom2) = t_Col(2,atom2) + dUdb*rxu2(2) + dUdg*uxu(2) |
| 446 |
> |
t_Col(3,atom2) = t_Col(3,atom2) + dUdb*rxu2(3) + dUdg*uxu(3) |
| 447 |
|
#else |
| 448 |
< |
f(1,atom1) = f(1,atom1) + dUdx |
| 449 |
< |
f(2,atom1) = f(2,atom1) + dUdy |
| 450 |
< |
f(3,atom1) = f(3,atom1) + dUdz |
| 448 |
> |
f(1,atom1) = f(1,atom1) + fx |
| 449 |
> |
f(2,atom1) = f(2,atom1) + fy |
| 450 |
> |
f(3,atom1) = f(3,atom1) + fz |
| 451 |
|
|
| 452 |
< |
f(1,atom2) = f(1,atom2) - dUdx |
| 453 |
< |
f(2,atom2) = f(2,atom2) - dUdy |
| 454 |
< |
f(3,atom2) = f(3,atom2) - dUdz |
| 452 |
> |
f(1,atom2) = f(1,atom2) - fx |
| 453 |
> |
f(2,atom2) = f(2,atom2) - fy |
| 454 |
> |
f(3,atom2) = f(3,atom2) - fz |
| 455 |
|
|
| 456 |
< |
t(1,atom1) = t(1,atom1) + ul1(3)*dUdu1y - ul1(2)*dUdu1z |
| 457 |
< |
t(2,atom1) = t(2,atom1) + ul1(1)*dUdu1z - ul1(3)*dUdu1x |
| 458 |
< |
t(3,atom1) = t(3,atom1) + ul1(2)*dUdu1x - ul1(1)*dUdu1y |
| 459 |
< |
|
| 460 |
< |
t(1,atom2) = t(1,atom2) + ul2(3)*dUdu2y - ul2(2)*dUdu2z |
| 461 |
< |
t(2,atom2) = t(2,atom2) + ul2(1)*dUdu2z - ul2(3)*dUdu2x |
| 462 |
< |
t(3,atom2) = t(3,atom2) + ul2(2)*dUdu2x - ul2(1)*dUdu2y |
| 456 |
> |
t(1,atom1) = t(1,atom1) + dUda*rxu1(1) - dUdg*uxu(1) |
| 457 |
> |
t(2,atom1) = t(2,atom1) + dUda*rxu1(2) - dUdg*uxu(2) |
| 458 |
> |
t(3,atom1) = t(3,atom1) + dUda*rxu1(3) - dUdg*uxu(3) |
| 459 |
> |
|
| 460 |
> |
t(1,atom2) = t(1,atom2) + dUdb*rxu2(1) + dUdg*uxu(1) |
| 461 |
> |
t(2,atom2) = t(2,atom2) + dUdb*rxu2(2) + dUdg*uxu(2) |
| 462 |
> |
t(3,atom2) = t(3,atom2) + dUdb*rxu2(3) + dUdg*uxu(3) |
| 463 |
|
#endif |
| 464 |
|
|
| 465 |
|
if (do_pot) then |
| 466 |
|
#ifdef IS_MPI |
| 467 |
< |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
| 468 |
< |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
| 467 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 0.5d0*U*sw |
| 468 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 0.5d0*U*sw |
| 469 |
|
#else |
| 470 |
< |
pot = pot + 4.0*eps*R126*sw |
| 470 |
> |
pot = pot + U*sw |
| 471 |
|
#endif |
| 472 |
|
endif |
| 473 |
|
|
| 474 |
< |
vpair = vpair + 4.0*eps*R126 |
| 474 |
> |
vpair = vpair + U*sw |
| 475 |
|
#ifdef IS_MPI |
| 476 |
|
id1 = AtomRowToGlobal(atom1) |
| 477 |
|
id2 = AtomColToGlobal(atom2) |
| 482 |
|
|
| 483 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 484 |
|
|
| 485 |
< |
fpair(1) = fpair(1) + dUdx |
| 486 |
< |
fpair(2) = fpair(2) + dUdy |
| 487 |
< |
fpair(3) = fpair(3) + dUdz |
| 485 |
> |
fpair(1) = fpair(1) + fx |
| 486 |
> |
fpair(2) = fpair(2) + fy |
| 487 |
> |
fpair(3) = fpair(3) + fz |
| 488 |
|
|
| 489 |
|
endif |
| 490 |
|
|
| 491 |
|
return |
| 492 |
|
end subroutine do_gb_pair |
| 493 |
< |
|
| 525 |
< |
subroutine do_gb_lj_pair(atom1, atom2, d, r, r2, rcut, sw, vpair, fpair, & |
| 526 |
< |
pot, A, f, t, do_pot) |
| 527 |
< |
|
| 528 |
< |
integer, intent(in) :: atom1, atom2 |
| 529 |
< |
integer :: id1, id2 |
| 530 |
< |
real (kind=dp), intent(inout) :: r, r2, rcut |
| 531 |
< |
real (kind=dp), dimension(3), intent(in) :: d |
| 532 |
< |
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 533 |
< |
real (kind=dp) :: pot, sw, vpair |
| 534 |
< |
real (kind=dp), dimension(9,nLocal) :: A |
| 535 |
< |
real (kind=dp), dimension(3,nLocal) :: f |
| 536 |
< |
real (kind=dp), dimension(3,nLocal) :: t |
| 537 |
< |
logical, intent(in) :: do_pot |
| 538 |
< |
real (kind = dp), dimension(3) :: ul |
| 539 |
< |
|
| 540 |
< |
real(kind=dp) :: gb_sigma, gb_eps, gb_eps_ratio, gb_mu, gb_l2b_ratio |
| 541 |
< |
real(kind=dp) :: s0, l2, d2, lj2 |
| 542 |
< |
real(kind=dp) :: eE, eS, eab, eabf, moom, mum1 |
| 543 |
< |
real(kind=dp) :: dx, dy, dz, drdx, drdy, drdz, rdotu |
| 544 |
< |
real(kind=dp) :: mess, sab, dsabdct, depmudct |
| 545 |
< |
real(kind=dp) :: epmu, depmudx, depmudy, depmudz |
| 546 |
< |
real(kind=dp) :: depmudux, depmuduy, depmuduz |
| 547 |
< |
real(kind=dp) :: BigR, dBigRdx, dBigRdy, dBigRdz |
| 548 |
< |
real(kind=dp) :: dBigRdux, dBigRduy, dBigRduz |
| 549 |
< |
real(kind=dp) :: dUdx, dUdy, dUdz, dUdux, dUduy, dUduz, e0 |
| 550 |
< |
real(kind=dp) :: Ri, Ri3, Ri6, Ri7, Ri12, Ri13, R126, R137, prefactor |
| 551 |
< |
real(kind=dp) :: chipoalphap2, chioalpha2, ec, epsnot |
| 552 |
< |
real(kind=dp) :: drdotudx, drdotudy, drdotudz |
| 553 |
< |
real(kind=dp) :: drdotudux, drdotuduy, drdotuduz |
| 554 |
< |
real(kind=dp) :: ljeps, ljsigma |
| 555 |
< |
integer :: ljt1, ljt2, atid1, atid2, gbt1, gbt2 |
| 556 |
< |
logical :: gb_first |
| 557 |
< |
|
| 558 |
< |
#ifdef IS_MPI |
| 559 |
< |
atid1 = atid_Row(atom1) |
| 560 |
< |
atid2 = atid_Col(atom2) |
| 561 |
< |
#else |
| 562 |
< |
atid1 = atid(atom1) |
| 563 |
< |
atid2 = atid(atom2) |
| 564 |
< |
#endif |
| 565 |
< |
|
| 566 |
< |
gbt1 = GBMap%atidToGBtype(atid1) |
| 567 |
< |
gbt2 = GBMap%atidToGBtype(atid2) |
| 568 |
< |
|
| 569 |
< |
if (gbt1 .eq. -1) then |
| 570 |
< |
gb_first = .false. |
| 571 |
< |
if (gbt2 .eq. -1) then |
| 572 |
< |
call handleError("GB", "GBLJ was called without a GB type.") |
| 573 |
< |
endif |
| 574 |
< |
else |
| 575 |
< |
gb_first = .true. |
| 576 |
< |
if (gbt2 .ne. -1) then |
| 577 |
< |
call handleError("GB", "GBLJ was called with two GB types (instead of one).") |
| 578 |
< |
endif |
| 579 |
< |
endif |
| 580 |
< |
|
| 581 |
< |
ri =1/r |
| 582 |
< |
|
| 583 |
< |
dx = d(1) |
| 584 |
< |
dy = d(2) |
| 585 |
< |
dz = d(3) |
| 586 |
< |
|
| 587 |
< |
drdx = dx *ri |
| 588 |
< |
drdy = dy *ri |
| 589 |
< |
drdz = dz *ri |
| 590 |
< |
|
| 591 |
< |
if(gb_first)then |
| 592 |
< |
#ifdef IS_MPI |
| 593 |
< |
ul(1) = A_Row(7,atom1) |
| 594 |
< |
ul(2) = A_Row(8,atom1) |
| 595 |
< |
ul(3) = A_Row(9,atom1) |
| 596 |
< |
#else |
| 597 |
< |
ul(1) = A(7,atom1) |
| 598 |
< |
ul(2) = A(8,atom1) |
| 599 |
< |
ul(3) = A(9,atom1) |
| 600 |
< |
#endif |
| 601 |
< |
gb_sigma = GBMap%GBtypes(gbt1)%sigma |
| 602 |
< |
gb_l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
| 603 |
< |
gb_eps = GBMap%GBtypes(gbt1)%eps |
| 604 |
< |
gb_eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
| 605 |
< |
gb_mu = GBMap%GBtypes(gbt1)%mu |
| 606 |
< |
|
| 607 |
< |
ljsigma = getSigma(atid2) |
| 608 |
< |
ljeps = getEpsilon(atid2) |
| 609 |
< |
else |
| 610 |
< |
#ifdef IS_MPI |
| 611 |
< |
ul(1) = A_Col(7,atom2) |
| 612 |
< |
ul(2) = A_Col(8,atom2) |
| 613 |
< |
ul(3) = A_Col(9,atom2) |
| 614 |
< |
#else |
| 615 |
< |
ul(1) = A(7,atom2) |
| 616 |
< |
ul(2) = A(8,atom2) |
| 617 |
< |
ul(3) = A(9,atom2) |
| 618 |
< |
#endif |
| 619 |
< |
gb_sigma = GBMap%GBtypes(gbt2)%sigma |
| 620 |
< |
gb_l2b_ratio = GBMap%GBtypes(gbt2)%l2b_ratio |
| 621 |
< |
gb_eps = GBMap%GBtypes(gbt2)%eps |
| 622 |
< |
gb_eps_ratio = GBMap%GBtypes(gbt2)%eps_ratio |
| 623 |
< |
gb_mu = GBMap%GBtypes(gbt2)%mu |
| 624 |
< |
|
| 625 |
< |
ljsigma = getSigma(atid1) |
| 626 |
< |
ljeps = getEpsilon(atid1) |
| 627 |
< |
endif |
| 628 |
< |
|
| 629 |
< |
rdotu = (dx*ul(1)+dy*ul(2)+dz*ul(3))*ri |
| 630 |
< |
|
| 631 |
< |
drdotudx = ul(1)*ri-rdotu*dx*ri*ri |
| 632 |
< |
drdotudy = ul(2)*ri-rdotu*dy*ri*ri |
| 633 |
< |
drdotudz = ul(3)*ri-rdotu*dz*ri*ri |
| 634 |
< |
drdotudux = drdx |
| 635 |
< |
drdotuduy = drdy |
| 636 |
< |
drdotuduz = drdz |
| 637 |
< |
|
| 638 |
< |
l2 = (gb_sigma*gb_l2b_ratio)**2 |
| 639 |
< |
d2 = gb_sigma**2 |
| 640 |
< |
lj2 = ljsigma**2 |
| 641 |
< |
s0 = sqrt(d2 + lj2) |
| 642 |
< |
|
| 643 |
< |
chioalpha2 = (l2 - d2)/(l2 + lj2) |
| 644 |
< |
|
| 645 |
< |
eE = sqrt(gb_eps*gb_eps_ratio*ljeps) |
| 646 |
< |
eS = sqrt(gb_eps*ljeps) |
| 647 |
< |
moom = 1.0d0 / gb_mu |
| 648 |
< |
mum1 = gb_mu-1 |
| 649 |
< |
chipoalphap2 = 1 - (eE/eS)**moom |
| 650 |
< |
|
| 651 |
< |
!! mess matches cleaver (eq 20) |
| 652 |
< |
|
| 653 |
< |
mess = 1-rdotu*rdotu*chioalpha2 |
| 654 |
< |
sab = 1.0d0/sqrt(mess) |
| 655 |
< |
|
| 656 |
< |
dsabdct = s0*sab*sab*sab*rdotu*chioalpha2 |
| 657 |
< |
|
| 658 |
< |
eab = 1-chipoalphap2*rdotu*rdotu |
| 659 |
< |
eabf = eS*(eab**gb_mu) |
| 660 |
< |
|
| 661 |
< |
depmudct = -2*eS*chipoalphap2*gb_mu*rdotu*(eab**mum1) |
| 662 |
< |
|
| 663 |
< |
BigR = (r - sab*s0 + s0)/s0 |
| 664 |
< |
dBigRdx = (drdx -dsabdct*drdotudx)/s0 |
| 665 |
< |
dBigRdy = (drdy -dsabdct*drdotudy)/s0 |
| 666 |
< |
dBigRdz = (drdz -dsabdct*drdotudz)/s0 |
| 667 |
< |
dBigRdux = (-dsabdct*drdotudux)/s0 |
| 668 |
< |
dBigRduy = (-dsabdct*drdotuduy)/s0 |
| 669 |
< |
dBigRduz = (-dsabdct*drdotuduz)/s0 |
| 670 |
< |
|
| 671 |
< |
depmudx = depmudct*drdotudx |
| 672 |
< |
depmudy = depmudct*drdotudy |
| 673 |
< |
depmudz = depmudct*drdotudz |
| 674 |
< |
depmudux = depmudct*drdotudux |
| 675 |
< |
depmuduy = depmudct*drdotuduy |
| 676 |
< |
depmuduz = depmudct*drdotuduz |
| 677 |
< |
|
| 678 |
< |
Ri = 1.0d0/BigR |
| 679 |
< |
Ri3 = Ri*Ri*Ri |
| 680 |
< |
Ri6 = Ri3*Ri3 |
| 681 |
< |
Ri7 = Ri6*Ri |
| 682 |
< |
Ri12 = Ri6*Ri6 |
| 683 |
< |
Ri13 = Ri6*Ri7 |
| 684 |
< |
R126 = Ri12 - Ri6 |
| 685 |
< |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
| 686 |
< |
|
| 687 |
< |
prefactor = 4.0d0 |
| 688 |
< |
|
| 689 |
< |
dUdx = prefactor*(eabf*R137*dBigRdx + R126*depmudx)*sw |
| 690 |
< |
dUdy = prefactor*(eabf*R137*dBigRdy + R126*depmudy)*sw |
| 691 |
< |
dUdz = prefactor*(eabf*R137*dBigRdz + R126*depmudz)*sw |
| 692 |
< |
|
| 693 |
< |
dUdux = prefactor*(eabf*R137*dBigRdux + R126*depmudux)*sw |
| 694 |
< |
dUduy = prefactor*(eabf*R137*dBigRduy + R126*depmuduy)*sw |
| 695 |
< |
dUduz = prefactor*(eabf*R137*dBigRduz + R126*depmuduz)*sw |
| 696 |
< |
|
| 697 |
< |
#ifdef IS_MPI |
| 698 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
| 699 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + dUdy |
| 700 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + dUdz |
| 701 |
< |
|
| 702 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - dUdx |
| 703 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
| 704 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
| 705 |
< |
|
| 706 |
< |
if (gb_first) then |
| 707 |
< |
t_Row(1,atom1) = t_Row(1,atom1) - ul(2)*dUduz + ul(3)*dUduy |
| 708 |
< |
t_Row(2,atom1) = t_Row(2,atom1) - ul(3)*dUdux + ul(1)*dUduz |
| 709 |
< |
t_Row(3,atom1) = t_Row(3,atom1) - ul(1)*dUduy + ul(2)*dUdux |
| 710 |
< |
else |
| 711 |
< |
t_Col(1,atom2) = t_Col(1,atom2) - ul(2)*dUduz + ul(3)*dUduy |
| 712 |
< |
t_Col(2,atom2) = t_Col(2,atom2) - ul(3)*dUdux + ul(1)*dUduz |
| 713 |
< |
t_Col(3,atom2) = t_Col(3,atom2) - ul(1)*dUduy + ul(2)*dUdux |
| 714 |
< |
endif |
| 715 |
< |
#else |
| 716 |
< |
f(1,atom1) = f(1,atom1) + dUdx |
| 717 |
< |
f(2,atom1) = f(2,atom1) + dUdy |
| 718 |
< |
f(3,atom1) = f(3,atom1) + dUdz |
| 719 |
< |
|
| 720 |
< |
f(1,atom2) = f(1,atom2) - dUdx |
| 721 |
< |
f(2,atom2) = f(2,atom2) - dUdy |
| 722 |
< |
f(3,atom2) = f(3,atom2) - dUdz |
| 723 |
< |
|
| 724 |
< |
! torques are cross products: |
| 725 |
< |
|
| 726 |
< |
if (gb_first) then |
| 727 |
< |
t(1,atom1) = t(1,atom1) - ul(2)*dUduz + ul(3)*dUduy |
| 728 |
< |
t(2,atom1) = t(2,atom1) - ul(3)*dUdux + ul(1)*dUduz |
| 729 |
< |
t(3,atom1) = t(3,atom1) - ul(1)*dUduy + ul(2)*dUdux |
| 730 |
< |
else |
| 731 |
< |
t(1,atom2) = t(1,atom2) - ul(2)*dUduz + ul(3)*dUduy |
| 732 |
< |
t(2,atom2) = t(2,atom2) - ul(3)*dUdux + ul(1)*dUduz |
| 733 |
< |
t(3,atom2) = t(3,atom2) - ul(1)*dUduy + ul(2)*dUdux |
| 734 |
< |
endif |
| 735 |
< |
|
| 736 |
< |
#endif |
| 737 |
< |
|
| 738 |
< |
if (do_pot) then |
| 739 |
< |
#ifdef IS_MPI |
| 740 |
< |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eabf*R126*sw |
| 741 |
< |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eabf*R126*sw |
| 742 |
< |
#else |
| 743 |
< |
pot = pot + prefactor*eabf*R126*sw |
| 744 |
< |
#endif |
| 745 |
< |
endif |
| 746 |
< |
|
| 747 |
< |
vpair = vpair + 4.0*eabf*R126 |
| 748 |
< |
#ifdef IS_MPI |
| 749 |
< |
id1 = AtomRowToGlobal(atom1) |
| 750 |
< |
id2 = AtomColToGlobal(atom2) |
| 751 |
< |
#else |
| 752 |
< |
id1 = atom1 |
| 753 |
< |
id2 = atom2 |
| 754 |
< |
#endif |
| 755 |
< |
|
| 756 |
< |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
| 757 |
< |
|
| 758 |
< |
Fpair(1) = Fpair(1) + Dudx |
| 759 |
< |
Fpair(2) = Fpair(2) + Dudy |
| 760 |
< |
Fpair(3) = Fpair(3) + Dudz |
| 761 |
< |
|
| 762 |
< |
Endif |
| 763 |
< |
|
| 764 |
< |
return |
| 765 |
< |
|
| 766 |
< |
end subroutine do_gb_lj_pair |
| 767 |
< |
|
| 493 |
> |
|
| 494 |
|
subroutine destroyGBTypes() |
| 495 |
|
|
| 496 |
|
GBMap%nGBtypes = 0 |
| 506 |
|
GBMap%atidToGBtype => null() |
| 507 |
|
end if |
| 508 |
|
|
| 509 |
+ |
haveMixingMap = .false. |
| 510 |
+ |
|
| 511 |
|
end subroutine destroyGBTypes |
| 512 |
|
|
| 513 |
|
end module gayberne |
