| 40 |
|
!! |
| 41 |
|
|
| 42 |
|
|
| 43 |
< |
module gb_pair |
| 43 |
> |
module gayberne |
| 44 |
|
use force_globals |
| 45 |
|
use definitions |
| 46 |
|
use simulation |
| 56 |
|
|
| 57 |
|
private |
| 58 |
|
|
| 59 |
< |
logical, save :: haveGayBerneLJMap = .false. |
| 60 |
< |
logical, save :: gb_pair_initialized = .false. |
| 61 |
< |
logical, save :: gb_lj_pair_initialized = .false. |
| 62 |
< |
real(kind=dp), save :: gb_sigma |
| 63 |
< |
real(kind=dp), save :: gb_l2b_ratio |
| 64 |
< |
real(kind=dp), save :: gb_eps |
| 65 |
< |
real(kind=dp), save :: gb_eps_ratio |
| 66 |
< |
real(kind=dp), save :: gb_mu |
| 67 |
< |
real(kind=dp), save :: gb_nu |
| 68 |
< |
real(kind=dp), save :: lj_sigma |
| 69 |
< |
real(kind=dp), save :: lj_eps |
| 70 |
< |
real(kind=dp), save :: gb_sigma_l |
| 71 |
< |
real(kind=dp), save :: gb_eps_l |
| 59 |
> |
#define __FORTRAN90 |
| 60 |
> |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 61 |
|
|
| 62 |
< |
public :: check_gb_pair_FF |
| 74 |
< |
public :: set_gb_pair_params |
| 62 |
> |
public :: newGBtype |
| 63 |
|
public :: do_gb_pair |
| 76 |
– |
public :: getGayBerneCut |
| 77 |
– |
!!$ public :: check_gb_lj_pair_FF |
| 78 |
– |
!!$ public :: set_gb_lj_pair_params |
| 64 |
|
public :: do_gb_lj_pair |
| 65 |
< |
public :: createGayBerneLJMap |
| 66 |
< |
public :: destroyGayBerneTypes |
| 82 |
< |
public :: complete_GayBerne_FF |
| 83 |
< |
!!may not need |
| 84 |
< |
type, private :: LJtype |
| 85 |
< |
integer :: atid |
| 86 |
< |
real(kind=dp) :: sigma |
| 87 |
< |
real(kind=dp) :: epsilon |
| 88 |
< |
end type LJtype |
| 89 |
< |
!!may not need |
| 90 |
< |
type, private :: LJList |
| 91 |
< |
integer :: Nljtypes =0 |
| 92 |
< |
integer :: currentLJtype= 0 |
| 93 |
< |
type(LJtype), pointer :: LJtype(:) => null() |
| 94 |
< |
integer, pointer :: atidToLJtype(:) =>null() |
| 95 |
< |
end type LJList |
| 65 |
> |
public :: getGayBerneCut |
| 66 |
> |
public :: destroyGBtypes |
| 67 |
|
|
| 68 |
< |
type(LJList), save :: LJMap |
| 69 |
< |
|
| 70 |
< |
type :: GayBerneLJ |
| 71 |
< |
!!$ integer :: atid |
| 72 |
< |
!!$ real(kind = dp ),pointer, dimension(:) :: epsil_GB =>null() |
| 73 |
< |
!!$ real(kind = dp ),pointer, dimension(:) :: sigma_GB =>null() |
| 74 |
< |
!!$ real(kind = dp ),pointer, dimension(:) :: epsilon_ratio =>null() |
| 75 |
< |
!!$ real(kind = dp ),pointer, dimension(:) :: sigma_ratio =>null() |
| 105 |
< |
!!$ real(kind = dp ),pointer, dimension(:) :: mu =>null() |
| 106 |
< |
|
| 68 |
> |
type :: GBtype |
| 69 |
> |
integer :: atid |
| 70 |
> |
real(kind = dp ) :: sigma |
| 71 |
> |
real(kind = dp ) :: l2b_ratio |
| 72 |
> |
real(kind = dp ) :: eps |
| 73 |
> |
real(kind = dp ) :: eps_ratio |
| 74 |
> |
real(kind = dp ) :: mu |
| 75 |
> |
real(kind = dp ) :: nu |
| 76 |
|
real(kind = dp ) :: sigma_l |
| 108 |
– |
real(kind = dp ) :: sigma_s |
| 109 |
– |
real(kind = dp ) :: sigma_ratio |
| 110 |
– |
real(kind = dp ) :: eps_s |
| 77 |
|
real(kind = dp ) :: eps_l |
| 78 |
< |
real(kind = dp ) :: eps_ratio |
| 113 |
< |
integer :: c_ident |
| 114 |
< |
integer :: status |
| 115 |
< |
end type GayBerneLJ |
| 78 |
> |
end type GBtype |
| 79 |
|
|
| 80 |
< |
!!$ type, private :: gayberneLJlist |
| 81 |
< |
!!$ integer:: n_gaybernelj = 0 |
| 82 |
< |
!!$ integer:: currentgayberneLJ = 0 |
| 83 |
< |
!!$ type(GayBerneLJ),pointer :: GayBerneLJ(:) => null() |
| 84 |
< |
!!$ integer, pointer :: atidToGayBerneLJ(:) => null() |
| 85 |
< |
!!$ end type gayberneLJlist |
| 80 |
> |
type, private :: GBList |
| 81 |
> |
integer :: nGBtypes = 0 |
| 82 |
> |
integer :: currentGBtype = 0 |
| 83 |
> |
type(GBtype), pointer :: GBtypes(:) => null() |
| 84 |
> |
integer, pointer :: atidToGBtype(:) => null() |
| 85 |
> |
end type GBList |
| 86 |
|
|
| 87 |
< |
type(gayberneLJ), dimension(:), allocatable :: gayBerneLJMap |
| 87 |
> |
type(GBList), save :: GBMap |
| 88 |
|
|
| 89 |
|
contains |
| 90 |
|
|
| 91 |
< |
subroutine check_gb_pair_FF(status) |
| 92 |
< |
integer :: status |
| 93 |
< |
status = -1 |
| 94 |
< |
if (gb_pair_initialized) status = 0 |
| 132 |
< |
return |
| 133 |
< |
end subroutine check_gb_pair_FF |
| 134 |
< |
|
| 135 |
< |
!!$ subroutine check_gb_lj_pair_FF(status) |
| 136 |
< |
!!$ integer :: status |
| 137 |
< |
!!$ status = -1 |
| 138 |
< |
!!$ if (gb_lj_pair_initialized) status = 0 |
| 139 |
< |
!!$ return |
| 140 |
< |
!!$ end subroutine check_gb_lj_pair_FF |
| 141 |
< |
|
| 142 |
< |
subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
| 91 |
> |
subroutine newGBtype(c_ident, sigma, l2b_ratio, eps, eps_ratio, mu, nu, & |
| 92 |
> |
status) |
| 93 |
> |
|
| 94 |
> |
integer, intent(in) :: c_ident |
| 95 |
|
real( kind = dp ), intent(in) :: sigma, l2b_ratio, eps, eps_ratio |
| 96 |
|
real( kind = dp ), intent(in) :: mu, nu |
| 97 |
< |
integer :: ntypes, nljtypes |
| 98 |
< |
!! integer, intent(in) :: c_ident |
| 99 |
< |
integer, pointer :: MatchList(:) => null () |
| 100 |
< |
integer :: status |
| 101 |
< |
gb_sigma = sigma |
| 150 |
< |
gb_l2b_ratio = l2b_ratio |
| 151 |
< |
gb_eps = eps |
| 152 |
< |
gb_eps_ratio = eps_ratio |
| 153 |
< |
gb_mu = mu |
| 154 |
< |
gb_nu = nu |
| 155 |
< |
gb_sigma_l = gb_sigma*l2b_ratio |
| 156 |
< |
gb_eps_l = gb_eps*gb_eps_ratio |
| 97 |
> |
integer, intent(out) :: status |
| 98 |
> |
|
| 99 |
> |
integer :: nGBTypes, ntypes, myATID |
| 100 |
> |
integer, pointer :: MatchList(:) => null() |
| 101 |
> |
integer :: current, i |
| 102 |
|
status = 0 |
| 103 |
|
|
| 104 |
< |
|
| 105 |
< |
|
| 104 |
> |
if (.not.associated(GBMap%GBtypes)) then |
| 105 |
> |
|
| 106 |
> |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 107 |
> |
nGBtypes, MatchList) |
| 108 |
> |
|
| 109 |
> |
GBMap%nGBtypes = nGBtypes |
| 110 |
|
|
| 111 |
< |
return |
| 163 |
< |
end subroutine set_gb_pair_params |
| 164 |
< |
|
| 165 |
< |
!!$ subroutine set_gb_lj_pair_params(sigma_gb, l2b_ratio, eps_gb, eps_ratio, mu, nu, sigma_lj, eps_lj, c_ident, status) |
| 166 |
< |
!!$ real( kind = dp ), intent(in) :: sigma_gb, l2b_ratio, eps_gb, eps_ratio, mu, nu |
| 167 |
< |
!!$ real( kind = dp ), intent(in) :: sigma_lj, eps_lj |
| 168 |
< |
!!$ integer, intent(in) :: c_ident |
| 169 |
< |
!!$ integer :: nLJTYPES, nGayBerneTypes, ntypes, current, status |
| 170 |
< |
!!$ |
| 171 |
< |
!!$ integer :: myATID |
| 172 |
< |
!!$ logical :: thisProperty |
| 173 |
< |
!!$ real(kind=dp):: fake |
| 174 |
< |
!!$ |
| 175 |
< |
!!$ status = 0 |
| 176 |
< |
!!$ |
| 177 |
< |
!!$ if(.not.associated(LJMap%Ljtype)) then |
| 111 |
> |
allocate(GBMap%GBtypes(nGBtypes)) |
| 112 |
|
|
| 113 |
< |
!!$ call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 114 |
< |
!!$ nGayBerneTypes, MatchList) |
| 115 |
< |
!!$ |
| 116 |
< |
!!$ call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 117 |
< |
!!$ nLJTypes, MatchList) |
| 118 |
< |
!!$ |
| 119 |
< |
!!$ LJMap%nLJtypes = nLJTypes |
| 186 |
< |
!!$ |
| 187 |
< |
!!$ allocate(LJMap% LJtype(nLJTypes)) |
| 188 |
< |
!!$ |
| 189 |
< |
!!$ ntypes = getSize(atypes) |
| 190 |
< |
!!$ |
| 191 |
< |
!!$ allocate(LJMap%atidToLJtype(ntypes)) |
| 192 |
< |
!!$ |
| 193 |
< |
!!$ endif |
| 194 |
< |
!!$ |
| 195 |
< |
!!$ LJmap%currentLJtype = LJMap%currentLJtype + 1 |
| 196 |
< |
!!$ |
| 197 |
< |
!!$ current = LJMap%currentLJtype |
| 198 |
< |
!!$ LJMap%atidToLJtype(myATID) = current |
| 199 |
< |
!!$ myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 200 |
< |
!!$ call getElementProperty(atypes, myATID, "is_LennardJones",thisProperty) |
| 201 |
< |
!!$ if(thisProperty) then |
| 202 |
< |
!!$ |
| 203 |
< |
!!$ LJMap%LJtype(current)%atid = myatid |
| 204 |
< |
!!$!!for testing |
| 205 |
< |
!!$ fake = getSigma(myATID) |
| 206 |
< |
!!$ LJMap%LJtype(current)%sigma = getSigma(myATID) |
| 207 |
< |
!!$ LJMap%LJtype(current)%epsilon = getEpsilon(myATID) |
| 208 |
< |
!!$ end if |
| 113 |
> |
ntypes = getSize(atypes) |
| 114 |
> |
|
| 115 |
> |
allocate(GBMap%atidToGBtype(ntypes)) |
| 116 |
> |
|
| 117 |
> |
!! initialize atidToGBtype to -1 so that we can use this |
| 118 |
> |
!! array to figure out which atom comes first in the GBLJ |
| 119 |
> |
!! routine |
| 120 |
|
|
| 121 |
< |
!!$ gb_sigma = sigma_gb |
| 122 |
< |
!!$ gb_l2b_ratio = l2b_ratio |
| 123 |
< |
!!$ gb_eps = eps_gb |
| 213 |
< |
!!$ gb_eps_ratio = eps_ratio |
| 214 |
< |
!! gb_mu = mu |
| 215 |
< |
!! gb_nu = nu |
| 216 |
< |
!!$ |
| 217 |
< |
!!$ lj_sigma = sigma_lj |
| 218 |
< |
!!$ lj_eps = eps_lj |
| 121 |
> |
do i = 1, ntypes |
| 122 |
> |
GBMap%atidToGBtype(i) = -1 |
| 123 |
> |
enddo |
| 124 |
|
|
| 125 |
< |
!! gb_lj_pair_initialized = .true. |
| 221 |
< |
!!$ endsubroutine set_gb_lj_pair_params |
| 125 |
> |
endif |
| 126 |
|
|
| 127 |
< |
subroutine createGayBerneLJMap |
| 128 |
< |
integer :: ntypes, i, j |
| 225 |
< |
real(kind=dp) :: s1, s2, e1, e2 |
| 226 |
< |
real(kind=dp) :: sigma_s,sigma_l,eps_s, eps_l |
| 227 |
< |
|
| 228 |
< |
if(LJMap%currentLJtype == 0)then |
| 229 |
< |
call handleError("gayberneLJ", "no members in gayberneLJMap") |
| 230 |
< |
return |
| 231 |
< |
end if |
| 127 |
> |
GBMap%currentGBtype = GBMap%currentGBtype + 1 |
| 128 |
> |
current = GBMap%currentGBtype |
| 129 |
|
|
| 130 |
< |
ntypes = getSize(atypes) |
| 131 |
< |
|
| 132 |
< |
if(.not.allocated(gayBerneLJMap))then |
| 133 |
< |
allocate(gayBerneLJMap(ntypes)) |
| 134 |
< |
endif |
| 135 |
< |
|
| 136 |
< |
do i = 1, ntypes |
| 137 |
< |
s1 = LJMap%LJtype(i)%sigma |
| 138 |
< |
e1 = LJMap%LJtype(i)%epsilon |
| 139 |
< |
|
| 140 |
< |
!!$ sigma_s = 0.5d0 *(s1+gb_sigma) |
| 141 |
< |
!!$ sigma_l = 0.5d0 *(s1+gb_sigma*gb_l2b_ratio) |
| 142 |
< |
sigma_s = gb_sigma |
| 143 |
< |
sigma_l = gb_sigma*gb_l2b_ratio |
| 144 |
< |
gayBerneLJMap(i)%sigma_s = sigma_s |
| 145 |
< |
gayBerneLJMap(i)%sigma_l = sigma_l |
| 249 |
< |
gayBerneLJMap(i)%sigma_ratio = sigma_l/sigma_s |
| 250 |
< |
eps_s = dsqrt(e1*gb_eps) |
| 251 |
< |
eps_l = dsqrt(e1*gb_eps_l) |
| 252 |
< |
gayBerneLJMap(i)%eps_s = eps_s |
| 253 |
< |
gayBerneLJMap(i)%eps_l = eps_l |
| 254 |
< |
gayBerneLJMap(i)%eps_ratio = eps_l/eps_s |
| 255 |
< |
enddo |
| 256 |
< |
haveGayBerneLJMap = .true. |
| 257 |
< |
gb_lj_pair_initialized = .true. |
| 258 |
< |
endsubroutine createGayBerneLJMap |
| 130 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 131 |
> |
GBMap%atidToGBtype(myATID) = current |
| 132 |
> |
GBMap%GBtypes(current)%atid = myATID |
| 133 |
> |
GBMap%GBtypes(current)%sigma = sigma |
| 134 |
> |
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 |
| 141 |
> |
|
| 142 |
> |
return |
| 143 |
> |
end subroutine newGBtype |
| 144 |
> |
|
| 145 |
> |
|
| 146 |
|
!! gay berne cutoff should be a parameter in globals, this is a temporary |
| 147 |
|
!! work around - this should be fixed when gay berne is up and running |
| 148 |
+ |
|
| 149 |
|
function getGayBerneCut(atomID) result(cutValue) |
| 150 |
< |
integer, intent(in) :: atomID !! nah... we don't need to use this... |
| 151 |
< |
real(kind=dp) :: cutValue |
| 150 |
> |
integer, intent(in) :: atomID |
| 151 |
> |
integer :: gbt1 |
| 152 |
> |
real(kind=dp) :: cutValue, sigma, l2b_ratio |
| 153 |
|
|
| 154 |
< |
cutValue = gb_l2b_ratio*gb_sigma*2.5_dp |
| 154 |
> |
if (GBMap%currentGBtype == 0) then |
| 155 |
> |
call handleError("GB", "No members in GBMap") |
| 156 |
> |
return |
| 157 |
> |
end if |
| 158 |
> |
|
| 159 |
> |
gbt1 = GBMap%atidToGBtype(atomID) |
| 160 |
> |
sigma = GBMap%GBtypes(gbt1)%sigma |
| 161 |
> |
l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
| 162 |
> |
|
| 163 |
> |
cutValue = l2b_ratio*sigma*2.5_dp |
| 164 |
|
end function getGayBerneCut |
| 165 |
|
|
| 166 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 167 |
|
pot, A, f, t, do_pot) |
| 168 |
|
|
| 169 |
|
integer, intent(in) :: atom1, atom2 |
| 170 |
< |
integer :: id1, id2 |
| 170 |
> |
integer :: atid1, atid2, gbt1, gbt2, id1, id2 |
| 171 |
|
real (kind=dp), intent(inout) :: r, r2 |
| 172 |
|
real (kind=dp), dimension(3), intent(in) :: d |
| 173 |
|
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 179 |
|
real (kind = dp), dimension(3) :: ul1 |
| 180 |
|
real (kind = dp), dimension(3) :: ul2 |
| 181 |
|
|
| 182 |
+ |
real(kind=dp) :: sigma, l2b_ratio, epsilon, eps_ratio, mu, nu, sigma_l, eps_l |
| 183 |
|
real(kind=dp) :: chi, chiprime, emu, s2 |
| 184 |
|
real(kind=dp) :: r4, rdotu1, rdotu2, u1dotu2, g, gp, gpi, gmu, gmum |
| 185 |
|
real(kind=dp) :: curlyE, enu, enum, eps, dotsum, dotdiff, ds2, dd2 |
| 208 |
|
real(kind=dp) :: term2u2x, term2u2y, term2u2z |
| 209 |
|
real(kind=dp) :: yick1, yick2, mess1, mess2 |
| 210 |
|
|
| 211 |
< |
s2 = (gb_l2b_ratio)**2 |
| 212 |
< |
emu = (gb_eps_ratio)**(1.0d0/gb_mu) |
| 211 |
> |
#ifdef IS_MPI |
| 212 |
> |
atid1 = atid_Row(atom1) |
| 213 |
> |
atid2 = atid_Col(atom2) |
| 214 |
> |
#else |
| 215 |
> |
atid1 = atid(atom1) |
| 216 |
> |
atid2 = atid(atom2) |
| 217 |
> |
#endif |
| 218 |
|
|
| 219 |
+ |
gbt1 = GBMap%atidToGBtype(atid1) |
| 220 |
+ |
gbt2 = GBMap%atidToGBtype(atid2) |
| 221 |
+ |
|
| 222 |
+ |
if (gbt1 .eq. gbt2) then |
| 223 |
+ |
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 |
| 234 |
+ |
|
| 235 |
+ |
s2 = (l2b_ratio)**2 |
| 236 |
+ |
emu = (eps_ratio)**(1.0d0/mu) |
| 237 |
+ |
|
| 238 |
|
chi = (s2 - 1.0d0)/(s2 + 1.0d0) |
| 239 |
|
chiprime = (1.0d0 - emu)/(1.0d0 + emu) |
| 240 |
|
|
| 241 |
|
r4 = r2*r2 |
| 242 |
|
|
| 243 |
|
#ifdef IS_MPI |
| 244 |
< |
ul1(1) = A_Row(3,atom1) |
| 245 |
< |
ul1(2) = A_Row(6,atom1) |
| 244 |
> |
ul1(1) = A_Row(7,atom1) |
| 245 |
> |
ul1(2) = A_Row(8,atom1) |
| 246 |
|
ul1(3) = A_Row(9,atom1) |
| 247 |
|
|
| 248 |
< |
ul2(1) = A_Col(3,atom2) |
| 249 |
< |
ul2(2) = A_Col(6,atom2) |
| 248 |
> |
ul2(1) = A_Col(7,atom2) |
| 249 |
> |
ul2(2) = A_Col(8,atom2) |
| 250 |
|
ul2(3) = A_Col(9,atom2) |
| 251 |
|
#else |
| 252 |
< |
ul1(1) = A(3,atom1) |
| 253 |
< |
ul1(2) = A(6,atom1) |
| 252 |
> |
ul1(1) = A(7,atom1) |
| 253 |
> |
ul1(2) = A(8,atom1) |
| 254 |
|
ul1(3) = A(9,atom1) |
| 255 |
|
|
| 256 |
< |
ul2(1) = A(3,atom2) |
| 257 |
< |
ul2(2) = A(6,atom2) |
| 256 |
> |
ul2(1) = A(7,atom2) |
| 257 |
> |
ul2(2) = A(8,atom2) |
| 258 |
|
ul2(3) = A(9,atom2) |
| 336 |
– |
|
| 259 |
|
#endif |
| 260 |
|
|
| 261 |
|
dru1dx = ul1(1) |
| 265 |
|
dru1dz = ul1(3) |
| 266 |
|
dru2dz = ul2(3) |
| 267 |
|
|
| 346 |
– |
|
| 347 |
– |
|
| 268 |
|
drdx = d(1) / r |
| 269 |
|
drdy = d(2) / r |
| 270 |
|
drdz = d(3) / r |
| 347 |
|
|
| 348 |
|
g = 1.0d0 - Chi*(line3a + line3b)/(2.0d0*r2) |
| 349 |
|
|
| 350 |
< |
BigR = (r - gb_sigma*(g**(-0.5d0)) + gb_sigma)/gb_sigma |
| 350 |
> |
BigR = (r - sigma*(g**(-0.5d0)) + sigma)/sigma |
| 351 |
|
Ri = 1.0d0/BigR |
| 352 |
|
Ri2 = Ri*Ri |
| 353 |
|
Ri6 = Ri2*Ri2*Ri2 |
| 357 |
|
|
| 358 |
|
gfact = (g**(-1.5d0))*0.5d0 |
| 359 |
|
|
| 360 |
< |
dBigRdx = drdx/gb_sigma + dgdx*gfact |
| 361 |
< |
dBigRdy = drdy/gb_sigma + dgdy*gfact |
| 362 |
< |
dBigRdz = drdz/gb_sigma + dgdz*gfact |
| 360 |
> |
dBigRdx = drdx/sigma + dgdx*gfact |
| 361 |
> |
dBigRdy = drdy/sigma + dgdy*gfact |
| 362 |
> |
dBigRdz = drdz/sigma + dgdz*gfact |
| 363 |
|
|
| 364 |
|
dBigRdu1x = dgdu1x*gfact |
| 365 |
|
dBigRdu1y = dgdu1y*gfact |
| 413 |
|
dgpdu2z = pref*(term1u2z+term2u2z) |
| 414 |
|
|
| 415 |
|
gp = 1.0d0 - ChiPrime*(line3a + line3b)/(2.0d0*r2) |
| 416 |
< |
gmu = gp**gb_mu |
| 416 |
> |
gmu = gp**mu |
| 417 |
|
gpi = 1.0d0 / gp |
| 418 |
|
gmum = gmu*gpi |
| 419 |
|
|
| 420 |
|
curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
| 501 |
– |
!!$ |
| 502 |
– |
!!$ dcE = -(curlyE**3)*Chi*Chi*u1dotu2 |
| 421 |
|
dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
| 422 |
|
|
| 423 |
|
dcEdu1x = dcE*ul2(1) |
| 427 |
|
dcEdu2y = dcE*ul1(2) |
| 428 |
|
dcEdu2z = dcE*ul1(3) |
| 429 |
|
|
| 430 |
< |
enu = curlyE**gb_nu |
| 430 |
> |
enu = curlyE**nu |
| 431 |
|
enum = enu/curlyE |
| 432 |
|
|
| 433 |
< |
eps = gb_eps*enu*gmu |
| 433 |
> |
eps = epsilon*enu*gmu |
| 434 |
|
|
| 435 |
< |
yick1 = gb_eps*enu*gb_mu*gmum |
| 436 |
< |
yick2 = gb_eps*gmu*gb_nu*enum |
| 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 |
| 446 |
|
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
| 447 |
|
|
| 448 |
|
mess1 = gmu*R137 |
| 449 |
< |
mess2 = R126*gb_mu*gmum |
| 449 |
> |
mess2 = R126*mu*gmum |
| 450 |
|
|
| 451 |
< |
dUdx = 4.0d0*gb_eps*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
| 452 |
< |
dUdy = 4.0d0*gb_eps*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
| 453 |
< |
dUdz = 4.0d0*gb_eps*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
| 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 |
| 468 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
| 469 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
| 470 |
|
|
| 471 |
< |
t_Row(1,atom1) = t_Row(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
| 472 |
< |
t_Row(2,atom1) = t_Row(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
| 473 |
< |
t_Row(3,atom1) = t_Row(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
| 471 |
> |
t_Row(1,atom1) = t_Row(1,atom1) + ul1(3)*dUdu1y - ul1(2)*dUdu1z |
| 472 |
> |
t_Row(2,atom1) = t_Row(2,atom1) + ul1(1)*dUdu1z - ul1(3)*dUdu1x |
| 473 |
> |
t_Row(3,atom1) = t_Row(3,atom1) + ul1(2)*dUdu1x - ul1(1)*dUdu1y |
| 474 |
|
|
| 475 |
< |
t_Col(1,atom2) = t_Col(1,atom2) - ul2(3)*dUdu2y + ul2(2)*dUdu2z |
| 476 |
< |
t_Col(2,atom2) = t_Col(2,atom2) - ul2(1)*dUdu2z + ul2(3)*dUdu2x |
| 477 |
< |
t_Col(3,atom2) = t_Col(3,atom2) - ul2(2)*dUdu2x + ul2(1)*dUdu2y |
| 475 |
> |
t_Col(1,atom2) = t_Col(1,atom2) + ul2(3)*dUdu2y - ul2(2)*dUdu2z |
| 476 |
> |
t_Col(2,atom2) = t_Col(2,atom2) + ul2(1)*dUdu2z - ul2(3)*dUdu2x |
| 477 |
> |
t_Col(3,atom2) = t_Col(3,atom2) + ul2(2)*dUdu2x - ul2(1)*dUdu2y |
| 478 |
|
#else |
| 479 |
|
f(1,atom1) = f(1,atom1) + dUdx |
| 480 |
|
f(2,atom1) = f(2,atom1) + dUdy |
| 484 |
|
f(2,atom2) = f(2,atom2) - dUdy |
| 485 |
|
f(3,atom2) = f(3,atom2) - dUdz |
| 486 |
|
|
| 487 |
< |
t(1,atom1) = t(1,atom1)- ul1(3)*dUdu1y + ul1(2)*dUdu1z |
| 488 |
< |
t(2,atom1) = t(2,atom1)- ul1(1)*dUdu1z + ul1(3)*dUdu1x |
| 489 |
< |
t(3,atom1) = t(3,atom1)- ul1(2)*dUdu1x + ul1(1)*dUdu1y |
| 487 |
> |
t(1,atom1) = t(1,atom1) + ul1(3)*dUdu1y - ul1(2)*dUdu1z |
| 488 |
> |
t(2,atom1) = t(2,atom1) + ul1(1)*dUdu1z - ul1(3)*dUdu1x |
| 489 |
> |
t(3,atom1) = t(3,atom1) + ul1(2)*dUdu1x - ul1(1)*dUdu1y |
| 490 |
|
|
| 491 |
< |
t(1,atom2) = t(1,atom2)- ul2(3)*dUdu2y + ul2(2)*dUdu2z |
| 492 |
< |
t(2,atom2) = t(2,atom2)- ul2(1)*dUdu2z + ul2(3)*dUdu2x |
| 493 |
< |
t(3,atom2) = t(3,atom2)- ul2(2)*dUdu2x + ul2(1)*dUdu2y |
| 491 |
> |
t(1,atom2) = t(1,atom2) + ul2(3)*dUdu2y - ul2(2)*dUdu2z |
| 492 |
> |
t(2,atom2) = t(2,atom2) + ul2(1)*dUdu2z - ul2(3)*dUdu2x |
| 493 |
> |
t(3,atom2) = t(3,atom2) + ul2(2)*dUdu2x - ul2(1)*dUdu2y |
| 494 |
|
#endif |
| 495 |
|
|
| 496 |
|
if (do_pot) then |
| 497 |
|
#ifdef IS_MPI |
| 498 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
| 499 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
| 498 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
| 499 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
| 500 |
|
#else |
| 501 |
|
pot = pot + 4.0*eps*R126*sw |
| 502 |
|
#endif |
| 503 |
|
endif |
| 504 |
< |
|
| 504 |
> |
|
| 505 |
|
vpair = vpair + 4.0*eps*R126 |
| 506 |
|
#ifdef IS_MPI |
| 507 |
|
id1 = AtomRowToGlobal(atom1) |
| 522 |
|
return |
| 523 |
|
end subroutine do_gb_pair |
| 524 |
|
|
| 525 |
< |
subroutine do_gb_lj_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 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 |
| 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 |
| 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) :: lj2, s_lj2pperp2,s_perpppar2,eabnu, epspar |
| 541 |
< |
real(kind=dp) :: spar, sperp, slj, par2, perp2, sc, slj2 |
| 542 |
< |
real(kind=dp) :: s_par2mperp2, s_lj2ppar2 |
| 543 |
< |
real(kind=dp) :: enot, eperp, epar, eab, eabf,moom, mum1 |
| 544 |
< |
!! real(kind=dp) :: e_ljpperp, e_perpmpar, e_ljppar |
| 627 |
< |
real(kind=dp) :: dx, dy, dz, drdx,drdy,drdz, rdotu |
| 628 |
< |
!! real(kind=dp) :: ct, dctdx, dctdy, dctdz, dctdux, dctduy, dctduz |
| 629 |
< |
real(kind=dp) :: mess, sab, dsabdct, eprime, deprimedct, depmudct |
| 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, Ril2, Ri13, Rl26, R137, prefactor |
| 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) :: ljeps, ljsigma, sigmaratio, sigmaratioi |
| 554 |
< |
integer :: ljt1, ljt2, atid1, atid2 |
| 555 |
< |
logical :: thisProperty |
| 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) |
| 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) |
| 587 |
|
drdx = dx *ri |
| 588 |
|
drdy = dy *ri |
| 589 |
|
drdz = dz *ri |
| 590 |
< |
|
| 591 |
< |
|
| 659 |
< |
|
| 660 |
< |
if(.not.haveGayBerneLJMap) then |
| 661 |
< |
call createGayBerneLJMap() |
| 662 |
< |
endif |
| 663 |
< |
!!$ write(*,*) "in gbljpair" |
| 664 |
< |
call getElementProperty(atypes, atid1, "is_LennardJones",thisProperty) |
| 665 |
< |
!!$ write(*,*) thisProperty |
| 666 |
< |
if(thisProperty.eqv..true.)then |
| 590 |
> |
|
| 591 |
> |
if(gb_first)then |
| 592 |
|
#ifdef IS_MPI |
| 593 |
< |
ul(1) = A_Row(3,atom2) |
| 594 |
< |
ul(2) = A_Row(6,atom2) |
| 595 |
< |
ul(3) = A_Row(9,atom2) |
| 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(3,atom2) |
| 616 |
< |
ul(2) = A(6,atom2) |
| 617 |
< |
ul(3) = A(9,atom2) |
| 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 |
< |
rdotu = (dx*ul(1)+dy*ul(2)+dz*ul(3))*ri |
| 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 |
< |
ljt1 = LJMap%atidtoLJtype(atid1) |
| 639 |
< |
ljt2 = LJMap%atidtoLJtype(atid2) |
| 640 |
< |
|
| 641 |
< |
ljeps = LJMap%LJtype(ljt1)%epsilon |
| 684 |
< |
!!$ write(*,*) "ljeps" |
| 685 |
< |
!!$ write(*,*) ljeps |
| 686 |
< |
drdotudx = ul(1)*ri-rdotu*dx*ri*ri |
| 687 |
< |
drdotudy = ul(2)*ri-rdotu*dy*ri*ri |
| 688 |
< |
drdotudz = ul(3)*ri-rdotu*dz*ri*ri |
| 638 |
> |
l2 = (gb_sigma*gb_l2b_ratio)**2 |
| 639 |
> |
d2 = gb_sigma**2 |
| 640 |
> |
lj2 = ljsigma**2 |
| 641 |
> |
s0 = dsqrt(d2 + lj2) |
| 642 |
|
|
| 643 |
< |
|
| 691 |
< |
moom = 1.0d0 / gb_mu |
| 692 |
< |
mum1 = gb_mu-1 |
| 643 |
> |
chioalpha2 = (l2 - d2)/(l2 + lj2) |
| 644 |
|
|
| 645 |
< |
sperp = GayBerneLJMap(ljt1)%sigma_s |
| 646 |
< |
spar = GayBerneLJMap(ljt1)%sigma_l |
| 647 |
< |
slj = LJMap%LJtype(ljt1)%sigma |
| 648 |
< |
slj2 = slj*slj |
| 649 |
< |
!!$ write(*,*) "spar" |
| 699 |
< |
!!$ write(*,*) sperp |
| 700 |
< |
!!$ write(*,*) spar |
| 701 |
< |
!! chioalpha2 = s_par2mperp2/s_lj2ppar2 |
| 702 |
< |
chioalpha2 =1-((sperp+slj)*(sperp+slj))/((spar+slj)*(spar+slj)) |
| 703 |
< |
sc = (sperp+slj)/2.0d0 |
| 704 |
< |
|
| 705 |
< |
par2 = spar*spar |
| 706 |
< |
perp2 = sperp*sperp |
| 707 |
< |
s_par2mperp2 = par2 - perp2 |
| 708 |
< |
s_lj2ppar2 = slj2 + par2 |
| 645 |
> |
eE = dsqrt(gb_eps*gb_eps_ratio*ljeps) |
| 646 |
> |
eS = dsqrt(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/dsqrt(mess) |
| 655 |
|
|
| 656 |
< |
!! check these ! left from old code |
| 657 |
< |
!! kdaily e0 may need to be (gb_eps + lj_eps)/2 |
| 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 |
< |
eperp = dsqrt(gb_eps*ljeps) |
| 672 |
< |
epar = eperp*gb_eps_ratio |
| 673 |
< |
enot = dsqrt(ljeps*eperp) |
| 674 |
< |
chipoalphap2 = 1+(dsqrt(epar*ljeps)/enot)**moom |
| 675 |
< |
!! to so mess matchs cleaver (eq 20) |
| 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 |
< |
mess = 1-rdotu*rdotu*chioalpha2 |
| 679 |
< |
sab = 1.0d0/dsqrt(mess) |
| 680 |
< |
dsabdct = sc*sab*sab*sab*rdotu*chioalpha2 |
| 681 |
< |
|
| 682 |
< |
eab = 1-chipoalphap2*rdotu*rdotu |
| 683 |
< |
eabf = enot*eab**gb_mu |
| 684 |
< |
depmudct = -2*enot*chipoalphap2*gb_mu*rdotu*eab**mum1 |
| 685 |
< |
|
| 686 |
< |
|
| 687 |
< |
BigR = (r - sab*sc + sc)/sc |
| 688 |
< |
dBigRdx = (drdx -dsabdct*drdotudx)/sc |
| 689 |
< |
dBigRdy = (drdy -dsabdct*drdotudy)/sc |
| 690 |
< |
dBigRdz = (drdz -dsabdct*drdotudz)/sc |
| 691 |
< |
dBigRdux = (-dsabdct*drdx)/sc |
| 692 |
< |
dBigRduy = (-dsabdct*drdy)/sc |
| 693 |
< |
dBigRduz = (-dsabdct*drdz)/sc |
| 694 |
< |
|
| 695 |
< |
depmudx = depmudct*drdotudx |
| 696 |
< |
depmudy = depmudct*drdotudy |
| 739 |
< |
depmudz = depmudct*drdotudz |
| 740 |
< |
depmudux = depmudct*drdx |
| 741 |
< |
depmuduy = depmudct*drdy |
| 742 |
< |
depmuduz = depmudct*drdz |
| 743 |
< |
|
| 744 |
< |
Ri = 1.0d0/BigR |
| 745 |
< |
Ri3 = Ri*Ri*Ri |
| 746 |
< |
Ri6 = Ri3*Ri3 |
| 747 |
< |
Ri7 = Ri6*Ri |
| 748 |
< |
Ril2 = Ri6*Ri6 |
| 749 |
< |
Ri13 = Ri6*Ri7 |
| 750 |
< |
Rl26 = Ril2 - Ri6 |
| 751 |
< |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
| 752 |
< |
|
| 753 |
< |
prefactor = 4.0d0 |
| 754 |
< |
|
| 755 |
< |
dUdx = prefactor*(eabf*R137*dBigRdx + Rl26*depmudx) |
| 756 |
< |
dUdy = prefactor*(eabf*R137*dBigRdy + Rl26*depmudy) |
| 757 |
< |
dUdz = prefactor*(eabf*R137*dBigRdz + Rl26*depmudz) |
| 758 |
< |
dUdux = prefactor*(eabf*R137*dBigRdux + Rl26*depmudux) |
| 759 |
< |
dUduy = prefactor*(eabf*R137*dBigRduy + Rl26*depmuduy) |
| 760 |
< |
dUduz = prefactor*(eabf*R137*dBigRduz + Rl26*depmuduz) |
| 761 |
< |
|
| 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 |
| 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 |
< |
t_Row(1,atom2) = t_Row(1,atom1) + ul(2)*dUdu1z - ul(3)*dUdu1y |
| 707 |
< |
t_Row(2,atom2) = t_Row(2,atom1) + ul(3)*dUdu1x - ul(1)*dUdu1z |
| 708 |
< |
t_Row(3,atom2) = t_Row(3,atom1) + ul(1)*dUdu1y - ul(2)*dUdu1x |
| 709 |
< |
|
| 710 |
< |
#else |
| 711 |
< |
|
| 712 |
< |
!!kdaily changed flx(gbatom) to f(1,atom1) |
| 713 |
< |
f(1,atom1) = f(1,atom1) + dUdx |
| 714 |
< |
f(2,atom1) = f(2,atom1) + dUdy |
| 715 |
< |
f(3,atom1) = f(3,atom1) + dUdz |
| 716 |
< |
|
| 717 |
< |
!!kdaily changed flx(ljatom) to f(2,atom2) |
| 718 |
< |
f(1,atom2) = f(1,atom2) - dUdx |
| 719 |
< |
f(2,atom2) = f(2,atom2) - dUdy |
| 720 |
< |
f(3,atom2) = f(3,atom2) - dUdz |
| 721 |
< |
|
| 722 |
< |
! torques are cross products: |
| 723 |
< |
!!kdaily tlx(gbatom) to t(1, atom1)and ulx(gbatom) to u11(atom1)need mpi |
| 724 |
< |
t(1,atom2) = t(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
| 725 |
< |
t(2,atom2) = t(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
| 726 |
< |
t(3,atom2) = t(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
| 727 |
< |
|
| 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 |
| 738 |
> |
if (do_pot) then |
| 739 |
|
#ifdef IS_MPI |
| 740 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*Rl26*sw |
| 741 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*Rl26*sw |
| 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*Rl26*sw |
| 743 |
> |
pot = pot + prefactor*eabf*R126*sw |
| 744 |
|
#endif |
| 745 |
< |
endif |
| 746 |
< |
|
| 747 |
< |
vpair = vpair + 4.0*epmu*Rl26 |
| 745 |
> |
endif |
| 746 |
> |
|
| 747 |
> |
vpair = vpair + 4.0*eabf*R126 |
| 748 |
|
#ifdef IS_MPI |
| 749 |
< |
id1 = AtomRowToGlobal(atom1) |
| 750 |
< |
id2 = AtomColToGlobal(atom2) |
| 749 |
> |
id1 = AtomRowToGlobal(atom1) |
| 750 |
> |
id2 = AtomColToGlobal(atom2) |
| 751 |
|
#else |
| 752 |
< |
id1 = atom1 |
| 753 |
< |
id2 = atom2 |
| 752 |
> |
id1 = atom1 |
| 753 |
> |
id2 = atom2 |
| 754 |
|
#endif |
| 755 |
+ |
|
| 756 |
+ |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
| 757 |
|
|
| 758 |
< |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
| 759 |
< |
|
| 760 |
< |
Fpair(1) = Fpair(1) + Dudx |
| 816 |
< |
Fpair(2) = Fpair(2) + Dudy |
| 817 |
< |
Fpair(3) = Fpair(3) + Dudz |
| 818 |
< |
|
| 819 |
< |
Endif |
| 758 |
> |
Fpair(1) = Fpair(1) + Dudx |
| 759 |
> |
Fpair(2) = Fpair(2) + Dudy |
| 760 |
> |
Fpair(3) = Fpair(3) + Dudz |
| 761 |
|
|
| 762 |
< |
else |
| 763 |
< |
!!need to do this all over but switch the gb and lj |
| 823 |
< |
endif |
| 762 |
> |
Endif |
| 763 |
> |
|
| 764 |
|
return |
| 765 |
< |
|
| 765 |
> |
|
| 766 |
|
end subroutine do_gb_lj_pair |
| 767 |
|
|
| 768 |
< |
subroutine complete_GayBerne_FF(status) |
| 769 |
< |
integer :: nLJTYPES, nGayBerneTypes, ntypes, current, status, natypes |
| 770 |
< |
integer, pointer :: MatchList(:) => null () |
| 771 |
< |
integer :: i |
| 832 |
< |
integer :: myATID |
| 833 |
< |
logical :: thisProperty |
| 768 |
> |
subroutine destroyGBTypes() |
| 769 |
> |
|
| 770 |
> |
GBMap%nGBtypes = 0 |
| 771 |
> |
GBMap%currentGBtype = 0 |
| 772 |
|
|
| 773 |
< |
if(.not.associated(LJMap%Ljtype)) then |
| 774 |
< |
|
| 775 |
< |
natypes = getSize(atypes) |
| 838 |
< |
|
| 839 |
< |
if(nAtypes == 0) then |
| 840 |
< |
status = -1 |
| 841 |
< |
return |
| 842 |
< |
end if |
| 843 |
< |
|
| 844 |
< |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 845 |
< |
nLJTypes, MatchList) |
| 846 |
< |
|
| 847 |
< |
LJMap%nLJtypes = nLJTypes |
| 848 |
< |
|
| 849 |
< |
if(nLJTypes ==0) then |
| 850 |
< |
write(*,*)" you broke this thing kyle" |
| 851 |
< |
return |
| 852 |
< |
endif |
| 853 |
< |
allocate(LJMap%LJtype(nLJTypes)) |
| 854 |
< |
|
| 855 |
< |
ntypes = getSize(atypes) |
| 856 |
< |
|
| 857 |
< |
allocate(LJMap%atidToLJtype(ntypes)) |
| 773 |
> |
if (associated(GBMap%GBtypes)) then |
| 774 |
> |
deallocate(GBMap%GBtypes) |
| 775 |
> |
GBMap%GBtypes => null() |
| 776 |
|
end if |
| 777 |
|
|
| 778 |
< |
do i =1, ntypes |
| 779 |
< |
|
| 780 |
< |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
| 781 |
< |
call getElementProperty(atypes, myATID, "is_LennardJones",thisProperty) |
| 864 |
< |
|
| 865 |
< |
if(thisProperty) then |
| 866 |
< |
current = LJMap%currentLJtype+1 |
| 867 |
< |
LJMap%currentLJtype = current |
| 868 |
< |
|
| 869 |
< |
LJMap%atidToLJtype(myATID) = current |
| 870 |
< |
LJMap%LJtype(current)%atid = myATid |
| 871 |
< |
|
| 872 |
< |
LJMap%LJtype(current)%sigma = getSigma(myATID) |
| 873 |
< |
LJMap%LJtype(current)%epsilon = getEpsilon(myATID) |
| 874 |
< |
endif |
| 875 |
< |
|
| 876 |
< |
enddo |
| 877 |
< |
gb_pair_initialized = .true. |
| 778 |
> |
if (associated(GBMap%atidToGBtype)) then |
| 779 |
> |
deallocate(GBMap%atidToGBtype) |
| 780 |
> |
GBMap%atidToGBtype => null() |
| 781 |
> |
end if |
| 782 |
|
|
| 783 |
< |
end subroutine complete_GayBerne_FF |
| 783 |
> |
end subroutine destroyGBTypes |
| 784 |
|
|
| 785 |
< |
subroutine destroyGayBerneTypes() |
| 882 |
< |
|
| 883 |
< |
LJMap%Nljtypes =0 |
| 884 |
< |
LJMap%currentLJtype=0 |
| 885 |
< |
if(associated(LJMap%LJtype))then |
| 886 |
< |
deallocate(LJMap%LJtype) |
| 887 |
< |
LJMap%LJtype => null() |
| 888 |
< |
end if |
| 889 |
< |
|
| 890 |
< |
if(associated(LJMap%atidToLJType))then |
| 891 |
< |
deallocate(LJMap%atidToLJType) |
| 892 |
< |
LJMap%atidToLJType => null() |
| 893 |
< |
end if |
| 894 |
< |
|
| 895 |
< |
!! deallocate(gayBerneLJMap) |
| 896 |
< |
|
| 897 |
< |
haveGayBerneLJMap = .false. |
| 898 |
< |
end subroutine destroyGayBerneTypes |
| 899 |
< |
|
| 900 |
< |
|
| 901 |
< |
|
| 902 |
< |
end module gb_pair |
| 785 |
> |
end module gayberne |
| 786 |
|
|
