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! OOPSE can only handle interactions for one GB type at a time.") |
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 |
|
|
256 |
|
ul2(1) = A(3,atom2) |
257 |
|
ul2(2) = A(6,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 |
|
|
429 |
|
dcEdu2y = dcE*ul1(2) |
430 |
|
dcEdu2z = dcE*ul1(3) |
431 |
|
|
432 |
< |
enu = curlyE**gb_nu |
432 |
> |
enu = curlyE**nu |
433 |
|
enum = enu/curlyE |
434 |
|
|
435 |
< |
eps = gb_eps*enu*gmu |
435 |
> |
eps = epsilon*enu*gmu |
436 |
|
|
437 |
< |
yick1 = gb_eps*enu*gb_mu*gmum |
438 |
< |
yick2 = gb_eps*gmu*gb_nu*enum |
437 |
> |
yick1 = epsilon*enu*mu*gmum |
438 |
> |
yick2 = epsilon*gmu*nu*enum |
439 |
|
|
440 |
|
depsdu1x = yick1*dgpdu1x + yick2*dcEdu1x |
441 |
|
depsdu1y = yick1*dgpdu1y + yick2*dcEdu1y |
448 |
|
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
449 |
|
|
450 |
|
mess1 = gmu*R137 |
451 |
< |
mess2 = R126*gb_mu*gmum |
451 |
> |
mess2 = R126*mu*gmum |
452 |
|
|
453 |
< |
dUdx = 4.0d0*gb_eps*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
454 |
< |
dUdy = 4.0d0*gb_eps*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
455 |
< |
dUdz = 4.0d0*gb_eps*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
453 |
> |
dUdx = 4.0d0*epsilon*enu*(mess1*dBigRdx + mess2*dgpdx)*sw |
454 |
> |
dUdy = 4.0d0*epsilon*enu*(mess1*dBigRdy + mess2*dgpdy)*sw |
455 |
> |
dUdz = 4.0d0*epsilon*enu*(mess1*dBigRdz + mess2*dgpdz)*sw |
456 |
|
|
457 |
|
dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x)*sw |
458 |
|
dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y)*sw |
497 |
|
|
498 |
|
if (do_pot) then |
499 |
|
#ifdef IS_MPI |
500 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
501 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
500 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
501 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
502 |
|
#else |
503 |
|
pot = pot + 4.0*eps*R126*sw |
504 |
|
#endif |
505 |
|
endif |
506 |
< |
|
506 |
> |
|
507 |
|
vpair = vpair + 4.0*eps*R126 |
508 |
|
#ifdef IS_MPI |
509 |
|
id1 = AtomRowToGlobal(atom1) |
538 |
|
real (kind=dp), dimension(3,nLocal) :: t |
539 |
|
logical, intent(in) :: do_pot |
540 |
|
real (kind = dp), dimension(3) :: ul |
541 |
< |
|
542 |
< |
!! real(kind=dp) :: lj2, s_lj2pperp2,s_perpppar2,eabnu, epspar |
541 |
> |
|
542 |
> |
real(kind=dp) :: gb_sigma, gb_eps, gb_eps_ratio, gb_mu, gb_sigma_l |
543 |
|
real(kind=dp) :: spar, sperp, slj, par2, perp2, sc, slj2 |
544 |
|
real(kind=dp) :: s_par2mperp2, s_lj2ppar2 |
545 |
|
real(kind=dp) :: enot, eperp, epar, eab, eabf,moom, mum1 |
626 |
– |
!! real(kind=dp) :: e_ljpperp, e_perpmpar, e_ljppar |
546 |
|
real(kind=dp) :: dx, dy, dz, drdx,drdy,drdz, rdotu |
628 |
– |
!! real(kind=dp) :: ct, dctdx, dctdy, dctdz, dctdux, dctduy, dctduz |
547 |
|
real(kind=dp) :: mess, sab, dsabdct, eprime, deprimedct, depmudct |
548 |
|
real(kind=dp) :: epmu, depmudx, depmudy, depmudz |
549 |
|
real(kind=dp) :: depmudux, depmuduy, depmuduz |
550 |
|
real(kind=dp) :: BigR, dBigRdx, dBigRdy, dBigRdz |
551 |
|
real(kind=dp) :: dBigRdux, dBigRduy, dBigRduz |
552 |
|
real(kind=dp) :: dUdx, dUdy, dUdz, dUdux, dUduy, dUduz, e0 |
553 |
< |
real(kind=dp) :: Ri, Ri3, Ri6, Ri7, Ril2, Ri13, Rl26, R137, prefactor |
553 |
> |
real(kind=dp) :: Ri, Ri3, Ri6, Ri7, Ri12, Ri13, R126, R137, prefactor |
554 |
|
real(kind=dp) :: chipoalphap2, chioalpha2, ec, epsnot |
555 |
|
real(kind=dp) :: drdotudx, drdotudy, drdotudz |
556 |
|
real(kind=dp) :: ljeps, ljsigma, sigmaratio, sigmaratioi |
557 |
< |
integer :: ljt1, ljt2, atid1, atid2 |
558 |
< |
logical :: thisProperty |
557 |
> |
integer :: ljt1, ljt2, atid1, atid2, gbt1, gbt2 |
558 |
> |
logical :: gb_first |
559 |
> |
|
560 |
|
#ifdef IS_MPI |
561 |
|
atid1 = atid_Row(atom1) |
562 |
|
atid2 = atid_Col(atom2) |
564 |
|
atid1 = atid(atom1) |
565 |
|
atid2 = atid(atom2) |
566 |
|
#endif |
567 |
+ |
|
568 |
+ |
gbt1 = GBMap%atidToGBtype(atid1) |
569 |
+ |
gbt2 = GBMap%atidToGBtype(atid2) |
570 |
+ |
|
571 |
+ |
if (gbt1 .eq. -1) then |
572 |
+ |
gb_first = .false. |
573 |
+ |
if (gbt2 .eq. -1) then |
574 |
+ |
call handleError("GB", "GBLJ was called without a GB type.") |
575 |
+ |
endif |
576 |
+ |
else |
577 |
+ |
gb_first = .true. |
578 |
+ |
if (gbt2 .ne. -1) then |
579 |
+ |
call handleError("GB", "GBLJ was called with two GB types (instead of one).") |
580 |
+ |
endif |
581 |
+ |
endif |
582 |
+ |
|
583 |
|
ri =1/r |
584 |
|
|
585 |
|
dx = d(1) |
589 |
|
drdx = dx *ri |
590 |
|
drdy = dy *ri |
591 |
|
drdz = dz *ri |
592 |
< |
|
593 |
< |
|
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 |
592 |
> |
|
593 |
> |
if(gb_first)then |
594 |
|
#ifdef IS_MPI |
595 |
< |
ul(1) = A_Row(3,atom2) |
596 |
< |
ul(2) = A_Row(6,atom2) |
597 |
< |
ul(3) = A_Row(9,atom2) |
595 |
> |
ul(1) = A_Row(3,atom1) |
596 |
> |
ul(2) = A_Row(6,atom1) |
597 |
> |
ul(3) = A_Row(9,atom1) |
598 |
> |
#else |
599 |
> |
ul(1) = A(3,atom1) |
600 |
> |
ul(2) = A(6,atom1) |
601 |
> |
ul(3) = A(9,atom1) |
602 |
> |
#endif |
603 |
> |
gb_sigma = GBMap%GBtypes(gbt1)%sigma |
604 |
> |
gb_eps = GBMap%GBtypes(gbt1)%eps |
605 |
> |
gb_eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
606 |
> |
gb_mu = GBMap%GBtypes(gbt1)%mu |
607 |
> |
gb_sigma_l = GBMap%GBtypes(gbt1)%sigma_l |
608 |
|
|
609 |
+ |
ljsigma = getSigma(atid2) |
610 |
+ |
ljeps = getEpsilon(atid2) |
611 |
+ |
else |
612 |
+ |
#ifdef IS_MPI |
613 |
+ |
ul(1) = A_Col(3,atom2) |
614 |
+ |
ul(2) = A_Col(6,atom2) |
615 |
+ |
ul(3) = A_Col(9,atom2) |
616 |
|
#else |
617 |
|
ul(1) = A(3,atom2) |
618 |
|
ul(2) = A(6,atom2) |
619 |
< |
ul(3) = A(9,atom2) |
619 |
> |
ul(3) = A(9,atom2) |
620 |
|
#endif |
621 |
+ |
gb_sigma = GBMap%GBtypes(gbt2)%sigma |
622 |
+ |
gb_eps = GBMap%GBtypes(gbt2)%eps |
623 |
+ |
gb_eps_ratio = GBMap%GBtypes(gbt2)%eps_ratio |
624 |
+ |
gb_mu = GBMap%GBtypes(gbt2)%mu |
625 |
+ |
gb_sigma_l = GBMap%GBtypes(gbt2)%sigma_l |
626 |
|
|
627 |
< |
rdotu = (dx*ul(1)+dy*ul(2)+dz*ul(3))*ri |
628 |
< |
|
629 |
< |
ljt1 = LJMap%atidtoLJtype(atid1) |
681 |
< |
ljt2 = LJMap%atidtoLJtype(atid2) |
682 |
< |
|
683 |
< |
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 |
689 |
< |
|
627 |
> |
ljsigma = getSigma(atid1) |
628 |
> |
ljeps = getEpsilon(atid1) |
629 |
> |
endif |
630 |
|
|
631 |
< |
moom = 1.0d0 / gb_mu |
632 |
< |
mum1 = gb_mu-1 |
631 |
> |
rdotu = (dx*ul(1)+dy*ul(2)+dz*ul(3))*ri |
632 |
> |
|
633 |
> |
drdotudx = ul(1)*ri-rdotu*dx*ri*ri |
634 |
> |
drdotudy = ul(2)*ri-rdotu*dy*ri*ri |
635 |
> |
drdotudz = ul(3)*ri-rdotu*dz*ri*ri |
636 |
> |
|
637 |
> |
moom = 1.0d0 / gb_mu |
638 |
> |
mum1 = gb_mu-1 |
639 |
> |
|
640 |
> |
sperp = gb_sigma |
641 |
> |
spar = gb_sigma_l |
642 |
> |
slj = ljsigma |
643 |
> |
slj2 = slj*slj |
644 |
|
|
645 |
< |
sperp = GayBerneLJMap(ljt1)%sigma_s |
646 |
< |
spar = GayBerneLJMap(ljt1)%sigma_l |
696 |
< |
slj = LJMap%LJtype(ljt1)%sigma |
697 |
< |
slj2 = slj*slj |
698 |
< |
!!$ 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 |
645 |
> |
chioalpha2 =1-((sperp+slj)*(sperp+slj))/((spar+slj)*(spar+slj)) |
646 |
> |
sc = (sperp+slj)/2.0d0 |
647 |
|
|
648 |
< |
par2 = spar*spar |
649 |
< |
perp2 = sperp*sperp |
650 |
< |
s_par2mperp2 = par2 - perp2 |
651 |
< |
s_lj2ppar2 = slj2 + par2 |
648 |
> |
par2 = spar*spar |
649 |
> |
perp2 = sperp*sperp |
650 |
> |
s_par2mperp2 = par2 - perp2 |
651 |
> |
s_lj2ppar2 = slj2 + par2 |
652 |
|
|
653 |
+ |
!! check these ! left from old code |
654 |
+ |
!! kdaily e0 may need to be (gb_eps + lj_eps)/2 |
655 |
+ |
|
656 |
+ |
eperp = dsqrt(gb_eps*ljeps) |
657 |
+ |
epar = eperp*gb_eps_ratio |
658 |
+ |
enot = dsqrt(ljeps*eperp) |
659 |
+ |
chipoalphap2 = 1+(dsqrt(epar*ljeps)/enot)**moom |
660 |
|
|
661 |
< |
!! check these ! left from old code |
712 |
< |
!! kdaily e0 may need to be (gb_eps + lj_eps)/2 |
661 |
> |
!! mess matches cleaver (eq 20) |
662 |
|
|
663 |
< |
eperp = dsqrt(gb_eps*ljeps) |
664 |
< |
epar = eperp*gb_eps_ratio |
665 |
< |
enot = dsqrt(ljeps*eperp) |
717 |
< |
chipoalphap2 = 1+(dsqrt(epar*ljeps)/enot)**moom |
718 |
< |
!! to so mess matchs cleaver (eq 20) |
719 |
< |
|
720 |
< |
mess = 1-rdotu*rdotu*chioalpha2 |
721 |
< |
sab = 1.0d0/dsqrt(mess) |
722 |
< |
dsabdct = sc*sab*sab*sab*rdotu*chioalpha2 |
663 |
> |
mess = 1-rdotu*rdotu*chioalpha2 |
664 |
> |
sab = 1.0d0/dsqrt(mess) |
665 |
> |
dsabdct = sc*sab*sab*sab*rdotu*chioalpha2 |
666 |
|
|
667 |
< |
eab = 1-chipoalphap2*rdotu*rdotu |
668 |
< |
eabf = enot*eab**gb_mu |
669 |
< |
depmudct = -2*enot*chipoalphap2*gb_mu*rdotu*eab**mum1 |
670 |
< |
|
671 |
< |
|
672 |
< |
BigR = (r - sab*sc + sc)/sc |
673 |
< |
dBigRdx = (drdx -dsabdct*drdotudx)/sc |
674 |
< |
dBigRdy = (drdy -dsabdct*drdotudy)/sc |
675 |
< |
dBigRdz = (drdz -dsabdct*drdotudz)/sc |
676 |
< |
dBigRdux = (-dsabdct*drdx)/sc |
677 |
< |
dBigRduy = (-dsabdct*drdy)/sc |
678 |
< |
dBigRduz = (-dsabdct*drdz)/sc |
679 |
< |
|
680 |
< |
depmudx = depmudct*drdotudx |
681 |
< |
depmudy = depmudct*drdotudy |
682 |
< |
depmudz = depmudct*drdotudz |
683 |
< |
depmudux = depmudct*drdx |
684 |
< |
depmuduy = depmudct*drdy |
685 |
< |
depmuduz = depmudct*drdz |
686 |
< |
|
687 |
< |
Ri = 1.0d0/BigR |
688 |
< |
Ri3 = Ri*Ri*Ri |
689 |
< |
Ri6 = Ri3*Ri3 |
690 |
< |
Ri7 = Ri6*Ri |
691 |
< |
Ril2 = Ri6*Ri6 |
692 |
< |
Ri13 = Ri6*Ri7 |
693 |
< |
Rl26 = Ril2 - Ri6 |
694 |
< |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
695 |
< |
|
696 |
< |
prefactor = 4.0d0 |
697 |
< |
|
698 |
< |
dUdx = prefactor*(eabf*R137*dBigRdx + Rl26*depmudx) |
699 |
< |
dUdy = prefactor*(eabf*R137*dBigRdy + Rl26*depmudy) |
700 |
< |
dUdz = prefactor*(eabf*R137*dBigRdz + Rl26*depmudz) |
701 |
< |
dUdux = prefactor*(eabf*R137*dBigRdux + Rl26*depmudux) |
702 |
< |
dUduy = prefactor*(eabf*R137*dBigRduy + Rl26*depmuduy) |
703 |
< |
dUduz = prefactor*(eabf*R137*dBigRduz + Rl26*depmuduz) |
704 |
< |
|
667 |
> |
eab = 1-chipoalphap2*rdotu*rdotu |
668 |
> |
eabf = enot*eab**gb_mu |
669 |
> |
depmudct = -2*enot*chipoalphap2*gb_mu*rdotu*eab**mum1 |
670 |
> |
|
671 |
> |
BigR = (r - sab*sc + sc)/sc |
672 |
> |
dBigRdx = (drdx -dsabdct*drdotudx)/sc |
673 |
> |
dBigRdy = (drdy -dsabdct*drdotudy)/sc |
674 |
> |
dBigRdz = (drdz -dsabdct*drdotudz)/sc |
675 |
> |
dBigRdux = (-dsabdct*drdx)/sc |
676 |
> |
dBigRduy = (-dsabdct*drdy)/sc |
677 |
> |
dBigRduz = (-dsabdct*drdz)/sc |
678 |
> |
|
679 |
> |
depmudx = depmudct*drdotudx |
680 |
> |
depmudy = depmudct*drdotudy |
681 |
> |
depmudz = depmudct*drdotudz |
682 |
> |
depmudux = depmudct*drdx |
683 |
> |
depmuduy = depmudct*drdy |
684 |
> |
depmuduz = depmudct*drdz |
685 |
> |
|
686 |
> |
Ri = 1.0d0/BigR |
687 |
> |
Ri3 = Ri*Ri*Ri |
688 |
> |
Ri6 = Ri3*Ri3 |
689 |
> |
Ri7 = Ri6*Ri |
690 |
> |
Ri12 = Ri6*Ri6 |
691 |
> |
Ri13 = Ri6*Ri7 |
692 |
> |
R126 = Ri12 - Ri6 |
693 |
> |
R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
694 |
> |
|
695 |
> |
prefactor = 4.0d0 |
696 |
> |
|
697 |
> |
dUdx = prefactor*(eabf*R137*dBigRdx + R126*depmudx) |
698 |
> |
dUdy = prefactor*(eabf*R137*dBigRdy + R126*depmudy) |
699 |
> |
dUdz = prefactor*(eabf*R137*dBigRdz + R126*depmudz) |
700 |
> |
write(*,*) 'p', prefactor, eabf, r137,dbigrdux, depmudux, r126 |
701 |
> |
dUdux = prefactor*(eabf*R137*dBigRdux + R126*depmudux) |
702 |
> |
dUduy = prefactor*(eabf*R137*dBigRduy + R126*depmuduy) |
703 |
> |
dUduz = prefactor*(eabf*R137*dBigRduz + R126*depmuduz) |
704 |
> |
|
705 |
|
#ifdef IS_MPI |
706 |
< |
f_Row(1,atom1) = f_Row(1,atom1) - dUdx |
707 |
< |
f_Row(2,atom1) = f_Row(2,atom1) - dUdy |
708 |
< |
f_Row(3,atom1) = f_Row(3,atom1) - dUdz |
706 |
> |
f_Row(1,atom1) = f_Row(1,atom1) - dUdx |
707 |
> |
f_Row(2,atom1) = f_Row(2,atom1) - dUdy |
708 |
> |
f_Row(3,atom1) = f_Row(3,atom1) - dUdz |
709 |
|
|
710 |
< |
f_Col(1,atom2) = f_Col(1,atom2) + dUdx |
711 |
< |
f_Col(2,atom2) = f_Col(2,atom2) + dUdy |
712 |
< |
f_Col(3,atom2) = f_Col(3,atom2) + dUdz |
713 |
< |
|
714 |
< |
t_Row(1,atom2) = t_Row(1,atom1) + ul(2)*dUdu1z - ul(3)*dUdu1y |
715 |
< |
t_Row(2,atom2) = t_Row(2,atom1) + ul(3)*dUdu1x - ul(1)*dUdu1z |
716 |
< |
t_Row(3,atom2) = t_Row(3,atom1) + ul(1)*dUdu1y - ul(2)*dUdu1x |
717 |
< |
|
718 |
< |
#else |
719 |
< |
|
720 |
< |
!!kdaily changed flx(gbatom) to f(1,atom1) |
721 |
< |
f(1,atom1) = f(1,atom1) + dUdx |
722 |
< |
f(2,atom1) = f(2,atom1) + dUdy |
723 |
< |
f(3,atom1) = f(3,atom1) + dUdz |
724 |
< |
|
725 |
< |
!!kdaily changed flx(ljatom) to f(2,atom2) |
726 |
< |
f(1,atom2) = f(1,atom2) - dUdx |
727 |
< |
f(2,atom2) = f(2,atom2) - dUdy |
728 |
< |
f(3,atom2) = f(3,atom2) - dUdz |
729 |
< |
|
730 |
< |
! torques are cross products: |
731 |
< |
!!kdaily tlx(gbatom) to t(1, atom1)and ulx(gbatom) to u11(atom1)need mpi |
710 |
> |
f_Col(1,atom2) = f_Col(1,atom2) + dUdx |
711 |
> |
f_Col(2,atom2) = f_Col(2,atom2) + dUdy |
712 |
> |
f_Col(3,atom2) = f_Col(3,atom2) + dUdz |
713 |
> |
|
714 |
> |
if (gb_first) then |
715 |
> |
t_Row(1,atom1) = t_Row(1,atom1) + ul(2)*dUduz - ul(3)*dUduy |
716 |
> |
t_Row(2,atom1) = t_Row(2,atom1) + ul(3)*dUdux - ul(1)*dUduz |
717 |
> |
t_Row(3,atom1) = t_Row(3,atom1) + ul(1)*dUduy - ul(2)*dUdux |
718 |
> |
else |
719 |
> |
t_Col(1,atom2) = t_Col(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
720 |
> |
t_Col(2,atom2) = t_Col(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
721 |
> |
t_Col(3,atom2) = t_Col(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
722 |
> |
endif |
723 |
> |
#else |
724 |
> |
f(1,atom1) = f(1,atom1) + dUdx |
725 |
> |
f(2,atom1) = f(2,atom1) + dUdy |
726 |
> |
f(3,atom1) = f(3,atom1) + dUdz |
727 |
> |
|
728 |
> |
f(1,atom2) = f(1,atom2) - dUdx |
729 |
> |
f(2,atom2) = f(2,atom2) - dUdy |
730 |
> |
f(3,atom2) = f(3,atom2) - dUdz |
731 |
> |
|
732 |
> |
! torques are cross products: |
733 |
> |
|
734 |
> |
write(*,*) 'dU', dUdux, duduy, duduz |
735 |
> |
|
736 |
> |
if (gb_first) then |
737 |
> |
t(1,atom1) = t(1,atom1) + ul(2)*dUduz - ul(3)*dUduy |
738 |
> |
t(2,atom1) = t(2,atom1) + ul(3)*dUdux - ul(1)*dUduz |
739 |
> |
t(3,atom1) = t(3,atom1) + ul(1)*dUduy - ul(2)*dUdux |
740 |
> |
write(*,*) t(1,atom1), t(2,atom1), t(3,atom1) |
741 |
> |
else |
742 |
|
t(1,atom2) = t(1,atom2) + ul(2)*dUduz - ul(3)*dUduy |
743 |
|
t(2,atom2) = t(2,atom2) + ul(3)*dUdux - ul(1)*dUduz |
744 |
|
t(3,atom2) = t(3,atom2) + ul(1)*dUduy - ul(2)*dUdux |
745 |
< |
|
745 |
> |
|
746 |
> |
write(*,*) t(1,atom2), t(2,atom2), t(3,atom2) |
747 |
> |
endif |
748 |
> |
|
749 |
|
#endif |
750 |
|
|
751 |
< |
if (do_pot) then |
751 |
> |
if (do_pot) then |
752 |
|
#ifdef IS_MPI |
753 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*Rl26*sw |
754 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*Rl26*sw |
753 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
754 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
755 |
|
#else |
756 |
< |
pot = pot + prefactor*eabf*Rl26*sw |
756 |
> |
pot = pot + prefactor*eabf*R126*sw |
757 |
|
#endif |
758 |
< |
endif |
759 |
< |
|
760 |
< |
vpair = vpair + 4.0*epmu*Rl26 |
758 |
> |
endif |
759 |
> |
|
760 |
> |
vpair = vpair + 4.0*epmu*R126 |
761 |
|
#ifdef IS_MPI |
762 |
< |
id1 = AtomRowToGlobal(atom1) |
763 |
< |
id2 = AtomColToGlobal(atom2) |
762 |
> |
id1 = AtomRowToGlobal(atom1) |
763 |
> |
id2 = AtomColToGlobal(atom2) |
764 |
|
#else |
765 |
< |
id1 = atom1 |
766 |
< |
id2 = atom2 |
765 |
> |
id1 = atom1 |
766 |
> |
id2 = atom2 |
767 |
|
#endif |
768 |
+ |
|
769 |
+ |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
770 |
|
|
771 |
< |
If (Molmembershiplist(Id1) .Ne. Molmembershiplist(Id2)) Then |
772 |
< |
|
773 |
< |
Fpair(1) = Fpair(1) + Dudx |
816 |
< |
Fpair(2) = Fpair(2) + Dudy |
817 |
< |
Fpair(3) = Fpair(3) + Dudz |
818 |
< |
|
819 |
< |
Endif |
771 |
> |
Fpair(1) = Fpair(1) + Dudx |
772 |
> |
Fpair(2) = Fpair(2) + Dudy |
773 |
> |
Fpair(3) = Fpair(3) + Dudz |
774 |
|
|
775 |
< |
else |
776 |
< |
!!need to do this all over but switch the gb and lj |
823 |
< |
endif |
775 |
> |
Endif |
776 |
> |
|
777 |
|
return |
778 |
< |
|
778 |
> |
|
779 |
|
end subroutine do_gb_lj_pair |
780 |
|
|
781 |
< |
subroutine complete_GayBerne_FF(status) |
782 |
< |
integer :: nLJTYPES, nGayBerneTypes, ntypes, current, status, natypes |
783 |
< |
integer, pointer :: MatchList(:) => null () |
784 |
< |
integer :: i |
832 |
< |
integer :: myATID |
833 |
< |
logical :: thisProperty |
781 |
> |
subroutine destroyGBTypes() |
782 |
> |
|
783 |
> |
GBMap%nGBtypes = 0 |
784 |
> |
GBMap%currentGBtype = 0 |
785 |
|
|
786 |
< |
if(.not.associated(LJMap%Ljtype)) then |
787 |
< |
|
788 |
< |
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)) |
786 |
> |
if (associated(GBMap%GBtypes)) then |
787 |
> |
deallocate(GBMap%GBtypes) |
788 |
> |
GBMap%GBtypes => null() |
789 |
|
end if |
790 |
|
|
791 |
< |
do i =1, ntypes |
792 |
< |
|
793 |
< |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
794 |
< |
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. |
791 |
> |
if (associated(GBMap%atidToGBtype)) then |
792 |
> |
deallocate(GBMap%atidToGBtype) |
793 |
> |
GBMap%atidToGBtype => null() |
794 |
> |
end if |
795 |
|
|
796 |
< |
end subroutine complete_GayBerne_FF |
796 |
> |
end subroutine destroyGBTypes |
797 |
|
|
798 |
< |
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 |
798 |
> |
end module gayberne |
799 |
|
|