7 |
|
implicit none |
8 |
|
PRIVATE |
9 |
|
|
10 |
+ |
#define __FORTRAN90 |
11 |
+ |
#include "../headers/fsimulation.h" |
12 |
|
|
11 |
– |
|
12 |
– |
type, public :: simtype |
13 |
– |
PRIVATE |
14 |
– |
! SEQUENCE |
15 |
– |
!! Number of particles on this processor |
16 |
– |
integer :: nLRparticles |
17 |
– |
!! Periodic Box |
18 |
– |
real ( kind = dp ), dimension(3) :: box |
19 |
– |
!! List Cutoff |
20 |
– |
real ( kind = dp ) :: rlist = 0.0_dp |
21 |
– |
!! Radial cutoff |
22 |
– |
real ( kind = dp ) :: rcut = 0.0_dp |
23 |
– |
!! List cutoff squared |
24 |
– |
real ( kind = dp ) :: rlistsq = 0.0_dp |
25 |
– |
!! Radial Cutoff squared |
26 |
– |
real ( kind = dp ) :: rcutsq = 0.0_dp |
27 |
– |
!! Radial Cutoff^6 |
28 |
– |
real ( kind = dp ) :: rcut6 = 0.0_dp |
29 |
– |
|
30 |
– |
end type simtype |
31 |
– |
|
13 |
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type (simtype), public :: thisSim |
14 |
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!! Tag for MPI calculations |
15 |
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integer, allocatable, dimension(:) :: tag |
20 |
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#endif |
21 |
|
|
22 |
|
!! WARNING: use_pbc hardcoded, fixme |
23 |
< |
logical :: use_pbc = .true. |
43 |
< |
logical :: setSim = .false. |
23 |
> |
logical :: setSim = .false. |
24 |
|
|
25 |
|
!! array for saving previous positions for neighbor lists. |
26 |
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real( kind = dp ), allocatable,dimension(:,:),save :: q0 |
27 |
|
|
28 |
|
|
49 |
– |
public :: check |
50 |
– |
public :: save_nlist |
29 |
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public :: wrap |
30 |
|
public :: getBox |
31 |
|
public :: getRcut |
32 |
|
public :: getRlist |
33 |
|
public :: getNlocal |
34 |
|
public :: setSimulation |
35 |
+ |
public :: isEnsemble |
36 |
+ |
public :: isPBC |
37 |
+ |
public :: getStringLen |
38 |
+ |
public :: returnMixingRules |
39 |
+ |
|
40 |
|
! public :: setRcut |
41 |
|
|
42 |
|
interface wrap |
60 |
|
|
61 |
|
contains |
62 |
|
|
63 |
< |
subroutine setSimulation(nLRParticles,box,rlist,rcut) |
63 |
> |
subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc) |
64 |
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integer, intent(in) :: nLRParticles |
65 |
|
real(kind = dp ), intent(in), dimension(3) :: box |
66 |
|
real(kind = dp ), intent(in) :: rlist |
67 |
|
real(kind = dp ), intent(in) :: rcut |
68 |
+ |
character( len = stringLen), intent(in) :: ensemble |
69 |
+ |
character( len = stringLen), intent(in) :: mixingRule |
70 |
+ |
logical, intent(in) :: use_pbc |
71 |
|
integer :: alloc_stat |
72 |
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if( setsim ) return ! simulation is already initialized |
73 |
|
setSim = .true. |
80 |
|
thisSim%rcutsq = rcut * rcut |
81 |
|
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
82 |
|
|
83 |
+ |
thisSim%ensemble = ensemble |
84 |
+ |
thisSim%mixingRule = mixingRule |
85 |
+ |
thisSim%use_pbc = use_pbc |
86 |
+ |
|
87 |
|
if (.not. allocated(q0)) then |
88 |
|
allocate(q0(3,nLRParticles),stat=alloc_stat) |
89 |
|
endif |
114 |
|
|
115 |
|
thisBox = thisSim%box(dim) |
116 |
|
end function getBox_dim |
127 |
– |
|
128 |
– |
subroutine check(q,update_nlist) |
129 |
– |
real( kind = dp ), dimension(:,:) :: q |
130 |
– |
integer :: i |
131 |
– |
real( kind = DP ) :: dispmx |
132 |
– |
logical, intent(out) :: update_nlist |
133 |
– |
real( kind = DP ) :: dispmx_tmp |
134 |
– |
real( kind = dp ) :: skin_thickness |
135 |
– |
integer :: natoms |
136 |
– |
|
137 |
– |
natoms = thisSim%nLRparticles |
138 |
– |
skin_thickness = thisSim%rlist - thisSim%rcut |
139 |
– |
dispmx = 0.0E0_DP |
140 |
– |
!! calculate the largest displacement of any atom in any direction |
141 |
– |
|
142 |
– |
#ifdef MPI |
143 |
– |
dispmx_tmp = 0.0E0_DP |
144 |
– |
do i = 1, thisSim%nLRparticles |
145 |
– |
dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
146 |
– |
dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
147 |
– |
dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
148 |
– |
end do |
149 |
– |
call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & |
150 |
– |
mpi_max,mpi_comm_world,mpi_err) |
151 |
– |
#else |
152 |
– |
|
153 |
– |
do i = 1, thisSim%nLRparticles |
154 |
– |
dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
155 |
– |
dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
156 |
– |
dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
157 |
– |
end do |
158 |
– |
#endif |
117 |
|
|
160 |
– |
!! a conservative test of list skin crossings |
161 |
– |
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
162 |
– |
|
163 |
– |
update_nlist = (dispmx.gt.(skin_thickness)) |
164 |
– |
|
165 |
– |
end subroutine check |
166 |
– |
|
167 |
– |
subroutine save_nlist(q) |
168 |
– |
real(kind = dp ), dimension(:,:), intent(in) :: q |
169 |
– |
integer :: list_size |
170 |
– |
|
118 |
|
|
172 |
– |
list_size = size(q) |
173 |
– |
|
174 |
– |
if (.not. allocated(q0)) then |
175 |
– |
allocate(q0(3,list_size)) |
176 |
– |
else if( list_size > size(q0)) then |
177 |
– |
deallocate(q0) |
178 |
– |
allocate(q0(3,list_size)) |
179 |
– |
endif |
180 |
– |
|
181 |
– |
q0 = q |
182 |
– |
|
183 |
– |
end subroutine save_nlist |
184 |
– |
|
185 |
– |
|
119 |
|
function wrap_1d(r,dim) result(this_wrap) |
120 |
|
|
121 |
|
|
138 |
|
real( kind = dp ), dimension(3) :: this_wrap |
139 |
|
|
140 |
|
|
141 |
< |
if (use_pbc) then |
141 |
> |
if (this_sim%use_pbc) then |
142 |
|
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
143 |
|
this_wrap = r - thisSim%box*nint(r/thisSim%box) |
144 |
|
else |
197 |
|
end function getNlocal |
198 |
|
|
199 |
|
|
200 |
+ |
function isEnsemble(this_ensemble) result(is_this_ensemble) |
201 |
+ |
character(len = *) :: this_ensemble |
202 |
+ |
logical :: is_this_enemble |
203 |
+ |
is_this_ensemble = .false. |
204 |
+ |
if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
205 |
+ |
end function isEnsemble |
206 |
|
|
207 |
+ |
function returnEnsemble() result(thisEnsemble) |
208 |
+ |
character (len = len(thisSim%ensemble)) :: thisEnsemble |
209 |
+ |
thisEnsemble = thisSim%ensemble |
210 |
+ |
end function returnEnsemble |
211 |
+ |
|
212 |
+ |
function returnMixingRules() result(thisMixingRule) |
213 |
+ |
character (len = len(thisSim%ensemble)) :: thisMixingRule |
214 |
+ |
thisMixingRule = thisSim%MixingRule |
215 |
+ |
end function returnMixingRules |
216 |
+ |
|
217 |
+ |
function isPBC() result(PBCset) |
218 |
+ |
logical :: PBCset |
219 |
+ |
PBCset = .false. |
220 |
+ |
if (thisSim%use_pbc) PBCset = .true. |
221 |
+ |
end function isPBC |
222 |
+ |
|
223 |
+ |
pure function getStringLen() result (thislen) |
224 |
+ |
integer :: thislen |
225 |
+ |
thislen = string_len |
226 |
+ |
end function setStringLen |
227 |
+ |
|
228 |
|
end module simulation |