1 |
< |
module calc_eam |
2 |
< |
use definitions, ONLY : DP |
1 |
> |
module eam |
2 |
> |
use definitions, ONLY : DP,default_error |
3 |
> |
use simulation |
4 |
|
use force_globals |
5 |
< |
#ifdef MPI |
5 |
> |
use status |
6 |
> |
use atype_module |
7 |
> |
use Vector_class |
8 |
> |
#ifdef IS_MPI |
9 |
|
use mpiSimulation |
10 |
|
#endif |
11 |
+ |
implicit none |
12 |
+ |
PRIVATE |
13 |
|
|
14 |
|
|
15 |
+ |
logical, save :: EAM_FF_initialized = .false. |
16 |
+ |
integer, save :: EAM_Mixing_Policy |
17 |
+ |
real(kind = dp), save :: EAM_rcut |
18 |
+ |
real(kind = dp), save :: EAM_rcut_orig |
19 |
|
|
20 |
+ |
character(len = statusMsgSize) :: errMesg |
21 |
+ |
integer :: eam_err |
22 |
|
|
23 |
< |
!! standard eam stuff |
24 |
< |
integer :: n_eam_atypes |
25 |
< |
integer, allocatable, dimension(:) :: eam_atype |
26 |
< |
real( kind = DP ), allocatable, dimension(:) :: eam_dr |
27 |
< |
integer, allocatable, dimension(:) :: eam_nr |
16 |
< |
integer, allocatable, dimension(:) :: eam_nrho |
17 |
< |
real( kind = DP ), allocatable, dimension(:) :: eam_lattice |
18 |
< |
real( kind = DP ), allocatable, dimension(:) :: eam_drho |
19 |
< |
integer , allocatable, dimension(:) :: eam_atype_map |
20 |
< |
real( kind = DP ), allocatable, dimension(:,:) :: eam_rvals |
21 |
< |
real( kind = DP ), allocatable, dimension(:,:) :: eam_rhovals |
22 |
< |
real( kind = DP ), allocatable, dimension(:) :: eam_rcut |
23 |
< |
real( kind = DP ), allocatable, dimension(:,:) :: eam_F_rho |
24 |
< |
real( kind = DP ), allocatable, dimension(:,:) :: eam_Z_r |
25 |
< |
real( kind = DP ), allocatable, dimension(:,:) :: eam_rho_r |
26 |
< |
real( kind = DP ), allocatable, dimension(:,:) :: eam_phi_r |
27 |
< |
real( kind = DP ), allocatable, dimension(:,:) :: eam_F_rho_pp |
28 |
< |
real( kind = DP ), allocatable, dimension(:,:) :: eam_Z_r_pp |
29 |
< |
real( kind = DP ), allocatable, dimension(:,:) :: eam_rho_r_pp |
30 |
< |
real( kind = DP ), allocatable, dimension(:,:) :: eam_phi_r_pp |
23 |
> |
character(len = 200) :: errMsg |
24 |
> |
character(len=*), parameter :: RoutineName = "EAM MODULE" |
25 |
> |
!! Logical that determines if eam arrays should be zeroed |
26 |
> |
logical :: cleanme = .true. |
27 |
> |
logical :: nmflag = .false. |
28 |
|
|
29 |
+ |
|
30 |
+ |
type, private :: EAMtype |
31 |
+ |
integer :: eam_atype |
32 |
+ |
real( kind = DP ) :: eam_dr |
33 |
+ |
integer :: eam_nr |
34 |
+ |
integer :: eam_nrho |
35 |
+ |
real( kind = DP ) :: eam_lattice |
36 |
+ |
real( kind = DP ) :: eam_drho |
37 |
+ |
real( kind = DP ) :: eam_rcut |
38 |
+ |
integer :: eam_atype_map |
39 |
+ |
|
40 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_rvals => null() |
41 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_rhovals => null() |
42 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_F_rho => null() |
43 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_Z_r => null() |
44 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_rho_r => null() |
45 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_phi_r => null() |
46 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp => null() |
47 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp => null() |
48 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp => null() |
49 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_phi_r_pp => null() |
50 |
+ |
end type EAMtype |
51 |
|
|
33 |
– |
real( kind = DP ), private :: time0,time1,time2,time3 |
52 |
|
|
53 |
< |
integer, private :: eam_err |
53 |
> |
!! Arrays for derivatives used in force calculation |
54 |
> |
real( kind = dp), dimension(:), allocatable :: frho |
55 |
> |
real( kind = dp), dimension(:), allocatable :: rho |
56 |
|
|
57 |
< |
private :: mass_weight |
58 |
< |
private :: allocate_eam_atype,allocate_eam_module,deallocate_eam_module |
39 |
< |
private :: read_eam_pot, get_eam_sizes |
57 |
> |
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
58 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
59 |
|
|
60 |
|
|
61 |
< |
contains |
62 |
< |
subroutine initialize_eam() |
61 |
> |
!! Arrays for MPI storage |
62 |
> |
#ifdef IS_MPI |
63 |
> |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_col |
64 |
> |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_row |
65 |
> |
real( kind = dp), dimension(:), allocatable :: frho_row |
66 |
> |
real( kind = dp), dimension(:), allocatable :: frho_col |
67 |
> |
real( kind = dp), dimension(:), allocatable :: rho_row |
68 |
> |
real( kind = dp), dimension(:), allocatable :: rho_col |
69 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_col |
70 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho_row |
71 |
> |
#endif |
72 |
|
|
73 |
+ |
type, private :: EAMTypeList |
74 |
+ |
integer :: n_eam_types = 0 |
75 |
+ |
integer :: currentAddition = 0 |
76 |
+ |
|
77 |
+ |
type (EAMtype), pointer :: EAMParams(:) => null() |
78 |
+ |
end type EAMTypeList |
79 |
|
|
80 |
|
|
81 |
< |
character(len=80) :: eam_pot_file |
48 |
< |
integer :: i, j, max_size, prev_max_size |
49 |
< |
integer :: number_rho, number_r |
50 |
< |
integer :: eam_unit |
51 |
< |
integer :: this_error |
52 |
< |
character(len=300) :: msg |
53 |
< |
integer, external :: nfiles |
54 |
< |
!for mpi |
81 |
> |
type (eamTypeList) :: EAMList |
82 |
|
|
83 |
+ |
!! standard eam stuff |
84 |
|
|
57 |
– |
#ifdef MPI |
58 |
– |
if (node == 0) & |
59 |
– |
n_eam_atypes = nfiles(trim(eam_pot_dir)//char(0)) |
85 |
|
|
86 |
< |
call mpi_bcast(n_eam_atypes,1,mpi_integer,0,mpi_comm_world,mpi_err) |
87 |
< |
if (n_eam_atypes == -1) then |
88 |
< |
call error("INITIALIZE_EAM","NO EAM potentials found!") |
89 |
< |
endif |
90 |
< |
write(msg,'(a5,i4,a12,i5,a14)') 'Node: ',node,' reading ...', & |
91 |
< |
n_eam_atypes, ' eam atom types' |
92 |
< |
call info('INITIALIZE_EAM', trim(msg)) |
68 |
< |
#else |
69 |
< |
n_eam_atypes = nfiles(trim(eam_pot_dir)//char(0)) |
70 |
< |
if (n_eam_atypes == -1) then |
71 |
< |
call error("INITIALIZE_EAM","NO EAM potentials found!") |
72 |
< |
endif |
86 |
> |
public :: init_EAM_FF |
87 |
> |
public :: setCutoffEAM |
88 |
> |
public :: do_eam_pair |
89 |
> |
public :: newEAMtype |
90 |
> |
public :: calc_eam_prepair_rho |
91 |
> |
public :: calc_eam_preforce_Frho |
92 |
> |
|
93 |
|
|
94 |
< |
write(msg,'(a12,i5,a14)') ' Reading ...', & |
75 |
< |
n_eam_atypes, ' eam atom types' |
76 |
< |
call info('INITIALIZE_EAM', trim(msg)) |
77 |
< |
#endif |
94 |
> |
contains |
95 |
|
|
96 |
|
|
97 |
< |
call allocate_eam_atype(n_eam_atypes) |
97 |
> |
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
98 |
> |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
99 |
> |
eam_ident,status) |
100 |
> |
real (kind = dp ) :: lattice_constant |
101 |
> |
integer :: eam_nrho |
102 |
> |
real (kind = dp ) :: eam_drho |
103 |
> |
integer :: eam_nr |
104 |
> |
real (kind = dp ) :: eam_dr |
105 |
> |
real (kind = dp ) :: rcut |
106 |
> |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
107 |
> |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
108 |
> |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
109 |
> |
integer :: eam_ident |
110 |
> |
integer :: status |
111 |
|
|
112 |
+ |
integer :: nAtypes |
113 |
+ |
integer :: maxVals |
114 |
+ |
integer :: alloc_stat |
115 |
+ |
integer :: current |
116 |
+ |
integer,pointer :: Matchlist(:) => null() |
117 |
|
|
118 |
+ |
status = 0 |
119 |
|
|
120 |
< |
!! get largest number of data points for any potential |
121 |
< |
#ifdef MPI |
122 |
< |
if (node == 0) then |
123 |
< |
#endif |
124 |
< |
prev_max_size = 0 |
125 |
< |
do i = 1, n_eam_atypes |
126 |
< |
call getfilename(i, eam_pot_file) |
127 |
< |
max_size = max(get_eam_sizes( & |
128 |
< |
trim(eam_pot_dir) // '/' // eam_pot_file), & |
129 |
< |
prev_max_size) |
94 |
< |
prev_max_size = max_size |
95 |
< |
end do |
96 |
< |
#ifdef MPI |
120 |
> |
write(*,*) "Adding new eamtype: ",eam_ident |
121 |
> |
!! Assume that atypes has already been set and get the total number of types in atypes |
122 |
> |
!! Also assume that every member of atypes is a EAM model. |
123 |
> |
|
124 |
> |
|
125 |
> |
! check to see if this is the first time into |
126 |
> |
if (.not.associated(EAMList%EAMParams)) then |
127 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
128 |
> |
EAMList%n_eam_types = nAtypes |
129 |
> |
allocate(EAMList%EAMParams(nAtypes)) |
130 |
|
end if |
131 |
|
|
132 |
+ |
EAMList%currentAddition = EAMList%currentAddition + 1 |
133 |
+ |
current = EAMList%currentAddition |
134 |
+ |
|
135 |
|
|
136 |
< |
call mpi_bcast(max_size,1,mpi_integer,0,mpi_comm_world,mpi_err) |
137 |
< |
#endif |
136 |
> |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
137 |
> |
if (alloc_stat /= 0) then |
138 |
> |
status = -1 |
139 |
> |
return |
140 |
> |
end if |
141 |
|
|
142 |
< |
call allocate_eam_module(n_eam_atypes,max_size) |
143 |
< |
allocate(eam_atype_map(get_max_atype())) |
142 |
> |
! this is a possible bug, we assume a correspondence between the vector atypes and |
143 |
> |
! EAMAtypes |
144 |
> |
|
145 |
> |
EAMList%EAMParams(current)%eam_atype = eam_ident |
146 |
> |
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
147 |
> |
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
148 |
> |
EAMList%EAMParams(current)%eam_drho = eam_drho |
149 |
> |
EAMList%EAMParams(current)%eam_nr = eam_nr |
150 |
> |
EAMList%EAMParams(current)%eam_dr = eam_dr |
151 |
> |
EAMList%EAMParams(current)%eam_rcut = rcut |
152 |
> |
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
153 |
> |
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
154 |
> |
EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
155 |
|
|
156 |
< |
#ifdef MPI |
107 |
< |
if (node == 0) then |
108 |
< |
#endif |
109 |
< |
do i = 1, n_eam_atypes |
110 |
< |
call getfilename(i, eam_pot_file) |
111 |
< |
call read_eam_pot(i,trim(eam_pot_dir) // '/' // eam_pot_file, & |
112 |
< |
this_error) |
156 |
> |
end subroutine newEAMtype |
157 |
|
|
114 |
– |
do j = 1, eam_nr(i) |
115 |
– |
eam_rvals(j,i) = dble(j-1)*eam_dr(i) |
116 |
– |
enddo |
158 |
|
|
118 |
– |
do j = 1, eam_nrho(i) |
119 |
– |
eam_rhovals(j,i) = dble(j-1)*eam_drho(i) |
120 |
– |
enddo |
159 |
|
|
160 |
+ |
subroutine init_EAM_FF(status) |
161 |
+ |
integer :: status |
162 |
+ |
integer :: i,j |
163 |
+ |
real(kind=dp) :: current_rcut_max |
164 |
+ |
integer :: alloc_stat |
165 |
+ |
integer :: number_r, number_rho |
166 |
+ |
|
167 |
+ |
if (EAMList%currentAddition == 0) then |
168 |
+ |
call handleError("init_EAM_FF","No members in EAMList") |
169 |
+ |
status = -1 |
170 |
+ |
return |
171 |
+ |
end if |
172 |
+ |
|
173 |
+ |
|
174 |
+ |
|
175 |
+ |
do i = 1, EAMList%currentAddition |
176 |
+ |
|
177 |
+ |
! Build array of r values |
178 |
+ |
|
179 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nr |
180 |
+ |
EAMList%EAMParams(i)%eam_rvals(j) = & |
181 |
+ |
real(j-1,kind=dp)* & |
182 |
+ |
EAMList%EAMParams(i)%eam_dr |
183 |
+ |
end do |
184 |
+ |
! Build array of rho values |
185 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
186 |
+ |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
187 |
+ |
real(j-1,kind=dp)* & |
188 |
+ |
EAMList%EAMParams(i)%eam_drho |
189 |
+ |
end do |
190 |
|
! convert from eV to kcal / mol: |
191 |
< |
do j = 1, eam_nrho(i) |
124 |
< |
eam_F_rho(j,i) = eam_F_rho(j,i)*23.06054E0_DP |
125 |
< |
enddo |
191 |
> |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
192 |
|
|
193 |
|
! precompute the pair potential and get it into kcal / mol: |
194 |
< |
eam_phi_r(1,i) = 0.0E0_DP |
195 |
< |
do j = 2, eam_nr(i) |
196 |
< |
eam_phi_r(j,i) = (eam_Z_r(j,i)**2)/eam_rvals(j,i) |
197 |
< |
eam_phi_r(j,i) = eam_phi_r(j,i)*331.999296E0_DP |
194 |
> |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
195 |
> |
do j = 2, EAMList%EAMParams(i)%eam_nr |
196 |
> |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
197 |
> |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
198 |
|
enddo |
199 |
+ |
end do |
200 |
+ |
|
201 |
|
|
202 |
+ |
do i = 1, EAMList%currentAddition |
203 |
+ |
number_r = EAMList%EAMParams(i)%eam_nr |
204 |
+ |
number_rho = EAMList%EAMParams(i)%eam_nrho |
205 |
+ |
|
206 |
+ |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
207 |
+ |
EAMList%EAMParams(i)%eam_rho_r, & |
208 |
+ |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
209 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
210 |
+ |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
211 |
+ |
EAMList%EAMParams(i)%eam_Z_r, & |
212 |
+ |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
213 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
214 |
+ |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
215 |
+ |
EAMList%EAMParams(i)%eam_F_rho, & |
216 |
+ |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
217 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
218 |
+ |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
219 |
+ |
EAMList%EAMParams(i)%eam_phi_r, & |
220 |
+ |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
221 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
222 |
+ |
enddo |
223 |
+ |
|
224 |
+ |
|
225 |
+ |
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
226 |
+ |
!! find the smallest rcut for any eam atype |
227 |
+ |
do i = 2, EAMList%currentAddition |
228 |
+ |
current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
229 |
|
end do |
135 |
– |
#ifdef MPI |
136 |
– |
call info('INITIALIZE_EAM','NODE 0: Distributing spline arrays') |
137 |
– |
endif |
230 |
|
|
231 |
< |
call mpi_bcast(this_error,n_eam_atypes,mpi_integer,0, & |
232 |
< |
mpi_comm_world,mpi_err) |
233 |
< |
if (this_error /= 0) then |
234 |
< |
call error('INITIALIZE_EAM',"Cannot read eam files") |
235 |
< |
endif |
231 |
> |
EAM_rcut = current_rcut_max |
232 |
> |
EAM_rcut_orig = current_rcut_max |
233 |
> |
! do i = 1, EAMList%currentAddition |
234 |
> |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
235 |
> |
! end do |
236 |
|
|
145 |
– |
call mpi_bcast(eam_atype,n_eam_atypes,mpi_integer,0, & |
146 |
– |
mpi_comm_world,mpi_err) |
237 |
|
|
238 |
< |
!! distribute values to cluster...... |
239 |
< |
call mpi_bcast(eam_nr,n_eam_atypes,mpi_integer,& |
240 |
< |
0,mpi_comm_world,mpi_err) |
241 |
< |
call mpi_bcast(eam_nrho,n_eam_atypes,mpi_integer,& |
242 |
< |
0,mpi_comm_world,mpi_err) |
243 |
< |
call mpi_bcast(eam_rvals,n_eam_atypes*max_size,mpi_double_precision, & |
154 |
< |
0,mpi_comm_world,mpi_err) |
155 |
< |
call mpi_bcast(eam_rcut,n_eam_atypes,mpi_double_precision, & |
156 |
< |
0,mpi_comm_world,mpi_err) |
157 |
< |
call mpi_bcast(eam_rhovals,n_eam_atypes*max_size,mpi_double_precision, & |
158 |
< |
0,mpi_comm_world,mpi_err) |
238 |
> |
!! Allocate arrays for force calculation |
239 |
> |
call allocateEAM(alloc_stat) |
240 |
> |
if (alloc_stat /= 0 ) then |
241 |
> |
status = -1 |
242 |
> |
return |
243 |
> |
endif |
244 |
|
|
245 |
< |
!! distribute arrays |
161 |
< |
call mpi_bcast(eam_rho_r,n_eam_atypes*max_size,mpi_double_precision, & |
162 |
< |
0,mpi_comm_world,mpi_err) |
163 |
< |
call mpi_bcast(eam_Z_r,n_eam_atypes*max_size,mpi_double_precision, & |
164 |
< |
0,mpi_comm_world,mpi_err) |
165 |
< |
call mpi_bcast(eam_F_rho,n_eam_atypes*max_size,mpi_double_precision, & |
166 |
< |
0,mpi_comm_world,mpi_err) |
167 |
< |
call mpi_bcast(eam_phi_r,n_eam_atypes*max_size,mpi_double_precision, & |
168 |
< |
0,mpi_comm_world,mpi_err) |
245 |
> |
end subroutine init_EAM_FF |
246 |
|
|
247 |
+ |
!! routine checks to see if array is allocated, deallocates array if allocated |
248 |
+ |
!! and then creates the array to the required size |
249 |
+ |
subroutine allocateEAM(status) |
250 |
+ |
integer, intent(out) :: status |
251 |
+ |
|
252 |
+ |
integer :: nlocal |
253 |
+ |
#ifdef IS_MPI |
254 |
+ |
integer :: nrow |
255 |
+ |
integer :: ncol |
256 |
|
#endif |
257 |
< |
call info('INITIALIZE_EAM', 'creating splines') |
257 |
> |
integer :: alloc_stat |
258 |
|
|
173 |
– |
do i = 1, n_eam_atypes |
174 |
– |
number_r = eam_nr(i) |
175 |
– |
number_rho = eam_nrho(i) |
259 |
|
|
260 |
< |
call eam_spline(i, number_r, eam_rvals, eam_rho_r, eam_rho_r_pp, & |
178 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
179 |
< |
call eam_spline(i, number_r, eam_rvals, eam_Z_r, eam_Z_r_pp, & |
180 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
181 |
< |
call eam_spline(i, number_rho, eam_rhovals, eam_F_rho, eam_F_rho_pp, & |
182 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
183 |
< |
call eam_spline(i, number_r, eam_rvals, eam_phi_r, eam_phi_r_pp, & |
184 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
185 |
< |
enddo |
260 |
> |
nlocal = getNlocal() |
261 |
|
|
262 |
< |
do i = 1, n_eam_atypes |
263 |
< |
eam_atype_map(eam_atype(i)) = i |
264 |
< |
end do |
262 |
> |
#ifdef IS_MPI |
263 |
> |
nrow = getNrow(plan_row) |
264 |
> |
ncol = getNcol(plan_col) |
265 |
> |
#endif |
266 |
|
|
267 |
+ |
if (allocated(frho)) deallocate(frho) |
268 |
+ |
allocate(frho(nlocal),stat=alloc_stat) |
269 |
+ |
if (alloc_stat /= 0) then |
270 |
+ |
status = -1 |
271 |
+ |
return |
272 |
+ |
end if |
273 |
+ |
if (allocated(rho)) deallocate(rho) |
274 |
+ |
allocate(rho(nlocal),stat=alloc_stat) |
275 |
+ |
if (alloc_stat /= 0) then |
276 |
+ |
status = -1 |
277 |
+ |
return |
278 |
+ |
end if |
279 |
|
|
280 |
+ |
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
281 |
+ |
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
282 |
+ |
if (alloc_stat /= 0) then |
283 |
+ |
status = -1 |
284 |
+ |
return |
285 |
+ |
end if |
286 |
|
|
287 |
< |
call info('INITIALIZE_EAM','Done creating splines') |
287 |
> |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
288 |
> |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
289 |
> |
if (alloc_stat /= 0) then |
290 |
> |
status = -1 |
291 |
> |
return |
292 |
> |
end if |
293 |
> |
|
294 |
> |
#ifdef IS_MPI |
295 |
|
|
296 |
< |
return |
297 |
< |
end subroutine initialize_eam |
296 |
> |
if (allocated(frho_row)) deallocate(frho_row) |
297 |
> |
allocate(frho_row(nrow),stat=alloc_stat) |
298 |
> |
if (alloc_stat /= 0) then |
299 |
> |
status = -1 |
300 |
> |
return |
301 |
> |
end if |
302 |
> |
if (allocated(rho_row)) deallocate(rho_row) |
303 |
> |
allocate(rho_row(nrow),stat=alloc_stat) |
304 |
> |
if (alloc_stat /= 0) then |
305 |
> |
status = -1 |
306 |
> |
return |
307 |
> |
end if |
308 |
> |
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
309 |
> |
allocate(dfrhodrho_row(nrow),stat=alloc_stat) |
310 |
> |
if (alloc_stat /= 0) then |
311 |
> |
status = -1 |
312 |
> |
return |
313 |
> |
end if |
314 |
> |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
315 |
> |
allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat) |
316 |
> |
if (alloc_stat /= 0) then |
317 |
> |
status = -1 |
318 |
> |
return |
319 |
> |
end if |
320 |
|
|
321 |
|
|
322 |
< |
subroutine allocate_eam_atype(n_size_atype) |
200 |
< |
integer, intent(in) :: n_size_atype |
322 |
> |
! Now do column arrays |
323 |
|
|
324 |
< |
allocate(eam_atype(n_size_atype)) |
325 |
< |
allocate(eam_drho(n_size_atype)) |
326 |
< |
allocate(eam_dr(n_size_atype)) |
327 |
< |
allocate(eam_nr(n_size_atype)) |
328 |
< |
allocate(eam_nrho(n_size_atype)) |
329 |
< |
allocate(eam_lattice(n_size_atype)) |
330 |
< |
allocate(eam_rcut(n_size_atype)) |
324 |
> |
if (allocated(frho_col)) deallocate(frho_col) |
325 |
> |
allocate(frho_col(ncol),stat=alloc_stat) |
326 |
> |
if (alloc_stat /= 0) then |
327 |
> |
status = -1 |
328 |
> |
return |
329 |
> |
end if |
330 |
> |
if (allocated(rho_col)) deallocate(rho_col) |
331 |
> |
allocate(rho_col(ncol),stat=alloc_stat) |
332 |
> |
if (alloc_stat /= 0) then |
333 |
> |
status = -1 |
334 |
> |
return |
335 |
> |
end if |
336 |
> |
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
337 |
> |
allocate(dfrhodrho_col(ncol),stat=alloc_stat) |
338 |
> |
if (alloc_stat /= 0) then |
339 |
> |
status = -1 |
340 |
> |
return |
341 |
> |
end if |
342 |
> |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
343 |
> |
allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat) |
344 |
> |
if (alloc_stat /= 0) then |
345 |
> |
status = -1 |
346 |
> |
return |
347 |
> |
end if |
348 |
> |
|
349 |
> |
#endif |
350 |
|
|
351 |
< |
end subroutine allocate_eam_atype |
351 |
> |
end subroutine allocateEAM |
352 |
|
|
353 |
< |
subroutine allocate_eam_module(n_size_atype,n_eam_points) |
354 |
< |
integer, intent(in) :: n_eam_points |
355 |
< |
integer, intent(in) :: n_size_atype |
353 |
> |
subroutine setCutoffEAM(rcut, status) |
354 |
> |
real(kind=dp) :: rcut |
355 |
> |
integer :: status |
356 |
|
|
357 |
< |
allocate(eam_rvals(n_eam_points,n_size_atype)) |
358 |
< |
allocate(eam_rhovals(n_eam_points,n_size_atype)) |
359 |
< |
allocate(eam_F_rho(n_eam_points,n_size_atype)) |
219 |
< |
allocate(eam_Z_r(n_eam_points,n_size_atype)) |
220 |
< |
allocate(eam_rho_r(n_eam_points,n_size_atype)) |
221 |
< |
allocate(eam_phi_r(n_eam_points,n_size_atype)) |
222 |
< |
allocate(eam_F_rho_pp(n_eam_points,n_size_atype)) |
223 |
< |
allocate(eam_Z_r_pp(n_eam_points,n_size_atype)) |
224 |
< |
allocate(eam_rho_r_pp(n_eam_points,n_size_atype)) |
225 |
< |
allocate(eam_phi_r_pp(n_eam_points,n_size_atype)) |
357 |
> |
if (rcut < EAM_rcut) then |
358 |
> |
EAM_rcut = rcut |
359 |
> |
endif |
360 |
|
|
227 |
– |
end subroutine allocate_eam_module |
361 |
|
|
362 |
< |
subroutine deallocate_eam_module() |
362 |
> |
end subroutine setCutoffEAM |
363 |
|
|
231 |
– |
deallocate(eam_atype) |
232 |
– |
deallocate(eam_drho) |
233 |
– |
deallocate(eam_dr) |
234 |
– |
deallocate(eam_nr) |
235 |
– |
deallocate(eam_nrho) |
236 |
– |
deallocate(eam_lattice) |
237 |
– |
deallocate(eam_atype_map) |
238 |
– |
deallocate(eam_rvals) |
239 |
– |
deallocate(eam_rhovals) |
240 |
– |
deallocate(eam_rcut) |
241 |
– |
deallocate(eam_Z_r) |
242 |
– |
deallocate(eam_rho_r) |
243 |
– |
deallocate(eam_phi_r) |
244 |
– |
deallocate(eam_F_rho_pp) |
245 |
– |
deallocate(eam_Z_r_pp) |
246 |
– |
deallocate(eam_rho_r_pp) |
247 |
– |
deallocate(eam_phi_r_pp) |
364 |
|
|
249 |
– |
end subroutine deallocate_eam_module |
365 |
|
|
366 |
+ |
subroutine clean_EAM() |
367 |
|
|
368 |
< |
subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
369 |
< |
!Arguments |
368 |
> |
! clean non-IS_MPI first |
369 |
> |
frho = 0.0_dp |
370 |
> |
rho = 0.0_dp |
371 |
> |
dfrhodrho = 0.0_dp |
372 |
> |
! clean MPI if needed |
373 |
> |
#ifdef IS_MPI |
374 |
> |
frho_row = 0.0_dp |
375 |
> |
frho_col = 0.0_dp |
376 |
> |
rho_row = 0.0_dp |
377 |
> |
rho_col = 0.0_dp |
378 |
> |
dfrhodrho_row = 0.0_dp |
379 |
> |
dfrhodrho_col = 0.0_dp |
380 |
> |
#endif |
381 |
> |
end subroutine clean_EAM |
382 |
> |
|
383 |
> |
|
384 |
> |
|
385 |
> |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
386 |
> |
integer, intent(in) :: eam_n_rho |
387 |
> |
integer, intent(in) :: eam_n_r |
388 |
> |
type (EAMType) :: thisEAMType |
389 |
> |
integer, optional :: stat |
390 |
> |
integer :: alloc_stat |
391 |
> |
|
392 |
> |
|
393 |
> |
|
394 |
> |
if (present(stat)) stat = 0 |
395 |
> |
|
396 |
> |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
397 |
> |
if (alloc_stat /= 0 ) then |
398 |
> |
if (present(stat)) stat = -1 |
399 |
> |
return |
400 |
> |
end if |
401 |
> |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
402 |
> |
if (alloc_stat /= 0 ) then |
403 |
> |
if (present(stat)) stat = -1 |
404 |
> |
return |
405 |
> |
end if |
406 |
> |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
407 |
> |
if (alloc_stat /= 0 ) then |
408 |
> |
if (present(stat)) stat = -1 |
409 |
> |
return |
410 |
> |
end if |
411 |
> |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
412 |
> |
if (alloc_stat /= 0 ) then |
413 |
> |
if (present(stat)) stat = -1 |
414 |
> |
return |
415 |
> |
end if |
416 |
> |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
417 |
> |
if (alloc_stat /= 0 ) then |
418 |
> |
if (present(stat)) stat = -1 |
419 |
> |
return |
420 |
> |
end if |
421 |
> |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
422 |
> |
if (alloc_stat /= 0 ) then |
423 |
> |
if (present(stat)) stat = -1 |
424 |
> |
return |
425 |
> |
end if |
426 |
> |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
427 |
> |
if (alloc_stat /= 0 ) then |
428 |
> |
if (present(stat)) stat = -1 |
429 |
> |
return |
430 |
> |
end if |
431 |
> |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
432 |
> |
if (alloc_stat /= 0 ) then |
433 |
> |
if (present(stat)) stat = -1 |
434 |
> |
return |
435 |
> |
end if |
436 |
> |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
437 |
> |
if (alloc_stat /= 0 ) then |
438 |
> |
if (present(stat)) stat = -1 |
439 |
> |
return |
440 |
> |
end if |
441 |
> |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
442 |
> |
if (alloc_stat /= 0 ) then |
443 |
> |
if (present(stat)) stat = -1 |
444 |
> |
return |
445 |
> |
end if |
446 |
> |
|
447 |
> |
|
448 |
> |
end subroutine allocate_EAMType |
449 |
> |
|
450 |
> |
|
451 |
> |
subroutine deallocate_EAMType(thisEAMType) |
452 |
> |
type (EAMtype), pointer :: thisEAMType |
453 |
> |
|
454 |
> |
! free Arrays in reverse order of allocation... |
455 |
> |
deallocate(thisEAMType%eam_phi_r_pp) |
456 |
> |
deallocate(thisEAMType%eam_rho_r_pp) |
457 |
> |
deallocate(thisEAMType%eam_Z_r_pp) |
458 |
> |
deallocate(thisEAMType%eam_F_rho_pp) |
459 |
> |
deallocate(thisEAMType%eam_phi_r) |
460 |
> |
deallocate(thisEAMType%eam_rho_r) |
461 |
> |
deallocate(thisEAMType%eam_Z_r) |
462 |
> |
deallocate(thisEAMType%eam_F_rho) |
463 |
> |
deallocate(thisEAMType%eam_rhovals) |
464 |
> |
deallocate(thisEAMType%eam_rvals) |
465 |
> |
|
466 |
> |
end subroutine deallocate_EAMType |
467 |
> |
|
468 |
> |
!! Calculates rho_r |
469 |
> |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
470 |
> |
integer :: atom1,atom2 |
471 |
> |
real(kind = dp), dimension(3) :: d |
472 |
> |
real(kind = dp), intent(inout) :: r |
473 |
> |
real(kind = dp), intent(inout) :: rijsq |
474 |
> |
! value of electron density rho do to atom i at atom j |
475 |
> |
real(kind = dp) :: rho_i_at_j |
476 |
> |
! value of electron density rho do to atom j at atom i |
477 |
> |
real(kind = dp) :: rho_j_at_i |
478 |
> |
|
479 |
> |
! we don't use the derivatives, dummy variables |
480 |
> |
real( kind = dp) :: drho,d2rho |
481 |
> |
integer :: eam_err |
482 |
> |
|
483 |
> |
integer :: myid_atom1 |
484 |
> |
integer :: myid_atom2 |
485 |
> |
|
486 |
> |
! check to see if we need to be cleaned at the start of a force loop |
487 |
> |
if (cleanme) call clean_EAM |
488 |
> |
cleanme = .false. |
489 |
> |
|
490 |
> |
|
491 |
> |
#ifdef IS_MPI |
492 |
> |
myid_atom1 = atid_Row(atom1) |
493 |
> |
myid_atom2 = atid_Col(atom2) |
494 |
> |
#else |
495 |
> |
myid_atom1 = atid(atom1) |
496 |
> |
myid_atom2 = atid(atom2) |
497 |
> |
#endif |
498 |
> |
|
499 |
> |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
500 |
> |
|
501 |
> |
|
502 |
> |
|
503 |
> |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
504 |
> |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
505 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
506 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
507 |
> |
r, rho_i_at_j,drho,d2rho) |
508 |
> |
|
509 |
> |
|
510 |
> |
|
511 |
> |
#ifdef IS_MPI |
512 |
> |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
513 |
> |
#else |
514 |
> |
rho(atom2) = rho(atom2) + rho_i_at_j |
515 |
> |
#endif |
516 |
> |
endif |
517 |
> |
|
518 |
> |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
519 |
> |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
520 |
> |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
521 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
522 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
523 |
> |
r, rho_j_at_i,drho,d2rho) |
524 |
> |
|
525 |
> |
|
526 |
> |
|
527 |
> |
|
528 |
> |
#ifdef IS_MPI |
529 |
> |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
530 |
> |
#else |
531 |
> |
rho(atom1) = rho(atom1) + rho_j_at_i |
532 |
> |
#endif |
533 |
> |
endif |
534 |
> |
|
535 |
> |
end subroutine calc_eam_prepair_rho |
536 |
> |
|
537 |
> |
|
538 |
> |
|
539 |
> |
|
540 |
> |
!! Calculate the functional F(rho) for all local atoms |
541 |
> |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
542 |
> |
integer :: nlocal |
543 |
> |
real(kind=dp) :: pot |
544 |
> |
integer :: i,j |
545 |
> |
integer :: atom |
546 |
> |
real(kind=dp) :: U,U1,U2 |
547 |
> |
integer :: atype1 |
548 |
> |
integer :: me |
549 |
> |
integer :: n_rho_points |
550 |
> |
! reset clean forces to be true at top of calc rho. |
551 |
> |
cleanme = .true. |
552 |
> |
|
553 |
> |
!! Scatter the electron density from pre-pair calculation back to local atoms |
554 |
> |
#ifdef IS_MPI |
555 |
> |
call scatter(rho_row,rho,plan_row,eam_err) |
556 |
> |
if (eam_err /= 0 ) then |
557 |
> |
write(errMsg,*) " Error scattering rho_row into rho" |
558 |
> |
call handleError(RoutineName,errMesg) |
559 |
> |
endif |
560 |
> |
call scatter(rho_col,rho,plan_col,eam_err) |
561 |
> |
if (eam_err /= 0 ) then |
562 |
> |
write(errMsg,*) " Error scattering rho_col into rho" |
563 |
> |
call handleError(RoutineName,errMesg) |
564 |
> |
endif |
565 |
> |
#endif |
566 |
> |
|
567 |
> |
|
568 |
> |
!! Calculate F(rho) and derivative |
569 |
> |
do atom = 1, nlocal |
570 |
> |
me = atid(atom) |
571 |
> |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
572 |
> |
! Check to see that the density is not greater than the larges rho we have calculated |
573 |
> |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
574 |
> |
call eam_splint(n_rho_points, & |
575 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
576 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
577 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
578 |
> |
rho(atom), & ! Actual Rho |
579 |
> |
u, u1, u2) |
580 |
> |
else |
581 |
> |
! Calculate F(rho with the largest available rho value |
582 |
> |
call eam_splint(n_rho_points, & |
583 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
584 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
585 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
586 |
> |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
587 |
> |
u,u1,u2) |
588 |
> |
end if |
589 |
> |
|
590 |
> |
|
591 |
> |
frho(i) = u |
592 |
> |
dfrhodrho(i) = u1 |
593 |
> |
d2frhodrhodrho(i) = u2 |
594 |
> |
pot = pot + u |
595 |
> |
enddo |
596 |
> |
|
597 |
> |
|
598 |
> |
|
599 |
> |
#ifdef IS_MPI |
600 |
> |
!! communicate f(rho) and derivatives back into row and column arrays |
601 |
> |
call gather(frho,frho_row,plan_row, eam_err) |
602 |
> |
if (eam_err /= 0) then |
603 |
> |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
604 |
> |
endif |
605 |
> |
call gather(dfrhodrho,dfrhodrho_row,plan_row, eam_err) |
606 |
> |
if (eam_err /= 0) then |
607 |
> |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
608 |
> |
endif |
609 |
> |
call gather(frho,frho_col,plan_col, eam_err) |
610 |
> |
if (eam_err /= 0) then |
611 |
> |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
612 |
> |
endif |
613 |
> |
call gather(dfrhodrho,dfrhodrho_col,plan_col, eam_err) |
614 |
> |
if (eam_err /= 0) then |
615 |
> |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
616 |
> |
endif |
617 |
> |
|
618 |
> |
|
619 |
> |
|
620 |
> |
|
621 |
> |
|
622 |
> |
if (nmflag) then |
623 |
> |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
624 |
> |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
625 |
> |
endif |
626 |
> |
#endif |
627 |
> |
|
628 |
> |
end subroutine calc_eam_preforce_Frho |
629 |
> |
|
630 |
> |
|
631 |
> |
|
632 |
> |
|
633 |
> |
!! Does EAM pairwise Force calculation. |
634 |
> |
subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
635 |
> |
!Arguments |
636 |
|
integer, intent(in) :: atom1, atom2 |
637 |
|
real( kind = dp ), intent(in) :: rij, r2 |
638 |
|
real( kind = dp ) :: pot |
639 |
|
real( kind = dp ), dimension(3,getNlocal()) :: f |
640 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
641 |
|
logical, intent(in) :: do_pot, do_stress |
642 |
+ |
|
643 |
+ |
real( kind = dp ) :: drdx,drdy,drdz |
644 |
+ |
real( kind = dp ) :: d2 |
645 |
+ |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
646 |
+ |
real( kind = dp ) :: rha,drha,d2rha, dpha |
647 |
+ |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
648 |
+ |
real( kind = dp ) :: dudr |
649 |
+ |
real( kind = dp ) :: rci,rcj |
650 |
+ |
real( kind = dp ) :: drhoidr,drhojdr |
651 |
+ |
real( kind = dp ) :: d2rhoidrdr |
652 |
+ |
real( kind = dp ) :: d2rhojdrdr |
653 |
+ |
real( kind = dp ) :: Fx,Fy,Fz |
654 |
+ |
real( kind = dp ) :: r,d2pha,phb,d2phb |
655 |
|
|
656 |
+ |
integer :: id1,id2 |
657 |
+ |
integer :: mytype_atom1 |
658 |
+ |
integer :: mytype_atom2 |
659 |
+ |
|
660 |
+ |
|
661 |
|
!Local Variables |
662 |
|
|
663 |
|
|
664 |
+ |
|
665 |
+ |
phab = 0.0E0_DP |
666 |
+ |
dvpdr = 0.0E0_DP |
667 |
+ |
d2vpdrdr = 0.0E0_DP |
668 |
+ |
|
669 |
+ |
|
670 |
|
if (rij .lt. EAM_rcut) then |
671 |
+ |
#ifdef IS_MPI |
672 |
+ |
!!!!! FIX ME |
673 |
+ |
mytype_atom1 = atid_row(atom1) |
674 |
+ |
#else |
675 |
+ |
mytype_atom1 = atid(atom1) |
676 |
+ |
#endif |
677 |
+ |
|
678 |
+ |
drdx = d(1)/rij |
679 |
+ |
drdy = d(2)/rij |
680 |
+ |
drdz = d(3)/rij |
681 |
+ |
|
682 |
|
|
683 |
< |
r = dsqrt(rijsq) |
684 |
< |
efr(1,j) = -rxij |
685 |
< |
efr(2,j) = -ryij |
686 |
< |
efr(3,j) = -rzij |
683 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
684 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
685 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
686 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
687 |
> |
rij, rha,drha,d2rha) |
688 |
|
|
689 |
+ |
!! Calculate Phi(r) for atom1. |
690 |
+ |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
691 |
+ |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
692 |
+ |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
693 |
+ |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
694 |
+ |
rij, pha,dpha,d2pha) |
695 |
|
|
696 |
< |
call calc_eam_rho(r, rha, drha, d2rha, atype1) |
697 |
< |
call calc_eam_phi(r, pha, dpha, d2pha, atype1) |
698 |
< |
rci = eam_rcut(eam_atype_map(atype1)) |
699 |
< |
#ifdef MPI |
700 |
< |
atype2 = ident_col(j) |
696 |
> |
|
697 |
> |
! get cutoff for atom 1 |
698 |
> |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
699 |
> |
#ifdef IS_MPI |
700 |
> |
mytype_atom2 = atid_col(atom2) |
701 |
|
#else |
702 |
< |
atype2 = ident(j) |
702 |
> |
mytype_atom2 = atid(atom2) |
703 |
|
#endif |
704 |
|
|
705 |
< |
call calc_eam_rho(r, rhb, drhb, d2rhb, atype2) |
706 |
< |
call calc_eam_phi(r, phb, dphb, d2phb, atype2) |
707 |
< |
rcj = eam_rcut(eam_atype_map(atype2)) |
705 |
> |
! Calculate rho,drho and d2rho for atom1 |
706 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
707 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
708 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
709 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
710 |
> |
rij, rhb,drhb,d2rhb) |
711 |
|
|
712 |
< |
phab = 0.0E0_DP |
713 |
< |
dvpdr = 0.0E0_DP |
714 |
< |
d2vpdrdr = 0.0E0_DP |
712 |
> |
!! Calculate Phi(r) for atom2. |
713 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
714 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
715 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
716 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
717 |
> |
rij, phb,dphb,d2phb) |
718 |
|
|
719 |
< |
if (r.lt.rci) then |
719 |
> |
|
720 |
> |
! get type specific cutoff for atom 2 |
721 |
> |
rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut |
722 |
> |
|
723 |
> |
|
724 |
> |
|
725 |
> |
if (rij.lt.rci) then |
726 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
727 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
728 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
731 |
|
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
732 |
|
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
733 |
|
endif |
734 |
+ |
|
735 |
|
|
736 |
< |
|
300 |
< |
if (r.lt.rcj) then |
736 |
> |
if (rij.lt.rcj) then |
737 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
738 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
739 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
742 |
|
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
743 |
|
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
744 |
|
endif |
745 |
< |
|
310 |
< |
|
311 |
< |
#ifdef MPI |
312 |
< |
|
313 |
< |
e_row(i) = e_row(i) + phab*0.5 |
314 |
< |
e_col(i) = e_col(i) + phab*0.5 |
315 |
< |
#else |
316 |
< |
if (do_pot) pot = pot + phab |
317 |
< |
#endif |
318 |
< |
|
745 |
> |
|
746 |
|
drhoidr = drha |
747 |
|
drhojdr = drhb |
748 |
|
|
749 |
|
d2rhoidrdr = d2rha |
750 |
|
d2rhojdrdr = d2rhb |
324 |
– |
#ifdef MPI |
325 |
– |
dudr = drhojdr*dfrhodrho_row(i)+drhoidr*dfrhodrho_col(j) & |
326 |
– |
+ dvpdr |
751 |
|
|
752 |
< |
if (nmflag) then |
753 |
< |
d2 = d2vpdrdr + & |
754 |
< |
d2rhoidrdr*dfrhodrho_col(j) + & |
755 |
< |
d2rhojdrdr*dfrhodrho_row(i) + & |
756 |
< |
drhoidr*drhoidr*d2frhodrhodrho_col(j) + & |
333 |
< |
drhojdr*drhojdr*d2frhodrhodrho_row(i) |
334 |
< |
endif |
752 |
> |
|
753 |
> |
#ifdef IS_MPI |
754 |
> |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
755 |
> |
+ dvpdr |
756 |
> |
|
757 |
|
#else |
758 |
< |
dudr = drhojdr*dfrhodrho(i)+drhoidr*dfrhodrho(j) & |
758 |
> |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
759 |
|
+ dvpdr |
760 |
|
|
339 |
– |
d2 = d2vpdrdr + & |
340 |
– |
d2rhoidrdr*dfrhodrho(j) + & |
341 |
– |
d2rhojdrdr*dfrhodrho(i) + & |
342 |
– |
drhoidr*drhoidr*d2frhodrhodrho(j) + & |
343 |
– |
drhojdr*drhojdr*d2frhodrhodrho(i) |
761 |
|
#endif |
762 |
|
|
763 |
+ |
fx = dudr * drdx |
764 |
+ |
fy = dudr * drdy |
765 |
+ |
fz = dudr * drdz |
766 |
|
|
347 |
– |
do dim = 1, 3 |
767 |
|
|
768 |
< |
drdx1 = efr(dim,j) / r |
769 |
< |
ftmp = dudr * drdx1 |
768 |
> |
#ifdef IS_MPI |
769 |
> |
if (do_pot) then |
770 |
> |
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
771 |
> |
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
772 |
> |
end if |
773 |
|
|
774 |
< |
#ifdef MPI |
775 |
< |
f_col(dim,j) = f_col(dim,j) - ftmp |
776 |
< |
f_row(dim,i) = f_row(dim,i) + ftmp |
774 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
775 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
776 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
777 |
> |
|
778 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
779 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
780 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
781 |
|
#else |
782 |
< |
f(dim,j) = f(dim,j) - ftmp |
783 |
< |
f(dim,i) = f(dim,i) + ftmp |
782 |
> |
if(do_pot) pot = pot + phab |
783 |
> |
|
784 |
> |
f(1,atom1) = f(1,atom1) + fx |
785 |
> |
f(2,atom1) = f(2,atom1) + fy |
786 |
> |
f(3,atom1) = f(3,atom1) + fz |
787 |
> |
|
788 |
> |
f(1,atom2) = f(1,atom2) - fx |
789 |
> |
f(2,atom2) = f(2,atom2) - fy |
790 |
> |
f(3,atom2) = f(3,atom2) - fz |
791 |
|
#endif |
792 |
+ |
|
793 |
+ |
if (nmflag) then |
794 |
|
|
795 |
< |
if (nmflag) then |
796 |
< |
idim = 3 * (i-1) + dim |
797 |
< |
jdim = 3 * (j-1) + dim |
795 |
> |
drhoidr = drha |
796 |
> |
drhojdr = drhb |
797 |
> |
d2rhoidrdr = d2rha |
798 |
> |
d2rhojdrdr = d2rhb |
799 |
|
|
800 |
< |
do dim2 = 1, 3 |
800 |
> |
#ifdef IS_MPI |
801 |
> |
d2 = d2vpdrdr + & |
802 |
> |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
803 |
> |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
804 |
> |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
805 |
> |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
806 |
> |
|
807 |
> |
#else |
808 |
|
|
809 |
< |
kt1 = d2 * efr(dim,j) * efr(dim2,j)/r/r |
810 |
< |
kt2 = - dudr * efr(dim,j) * efr(dim2,j)/r/r/r |
809 |
> |
d2 = d2vpdrdr + & |
810 |
> |
d2rhoidrdr*dfrhodrho(atom2) + & |
811 |
> |
d2rhojdrdr*dfrhodrho(atom1) + & |
812 |
> |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
813 |
> |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
814 |
> |
#endif |
815 |
> |
end if |
816 |
|
|
369 |
– |
if (dim.eq.dim2) then |
370 |
– |
kt3 = dudr / r |
371 |
– |
else |
372 |
– |
kt3 = 0.0E0_DP |
373 |
– |
endif |
817 |
|
|
818 |
< |
! The factor of 2 below is to compensate for |
819 |
< |
! overcounting. |
820 |
< |
! Mass weighting is done separately... |
818 |
> |
|
819 |
> |
|
820 |
> |
if (do_stress) then |
821 |
> |
|
822 |
> |
#ifdef IS_MPI |
823 |
> |
id1 = tagRow(atom1) |
824 |
> |
id2 = tagColumn(atom2) |
825 |
> |
#else |
826 |
> |
id1 = atom1 |
827 |
> |
id2 = atom2 |
828 |
> |
#endif |
829 |
> |
|
830 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
831 |
> |
|
832 |
|
|
379 |
– |
ktmp = (kt1+kt2+kt3)/2.0E0_DP |
380 |
– |
idim2 = 3 * (i-1) + dim2 |
381 |
– |
jdim2 = 3 * (j-1) + dim2 |
833 |
|
|
383 |
– |
d(idim, idim2) = d(idim,idim2) + ktmp |
384 |
– |
d(idim2, idim) = d(idim2,idim) + ktmp |
834 |
|
|
835 |
< |
d(idim, jdim2) = d(idim,jdim2) - ktmp |
836 |
< |
d(idim2, jdim) = d(idim2,jdim) - ktmp |
837 |
< |
|
838 |
< |
d(jdim, idim2) = d(jdim,idim2) - ktmp |
839 |
< |
d(jdim2, idim) = d(jdim2,idim) - ktmp |
840 |
< |
|
841 |
< |
d(jdim, jdim2) = d(jdim,jdim2) + ktmp |
842 |
< |
d(jdim2, jdim) = d(jdim2,jdim) + ktmp |
843 |
< |
|
395 |
< |
enddo |
396 |
< |
endif |
397 |
< |
enddo |
398 |
< |
|
399 |
< |
endif |
400 |
< |
enddo |
401 |
< |
endif |
402 |
< |
|
403 |
< |
enddo |
835 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
836 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
837 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
838 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
839 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
840 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
841 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
842 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
843 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
844 |
|
|
845 |
+ |
virial_Temp = virial_Temp + & |
846 |
+ |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
847 |
|
|
848 |
+ |
endif |
849 |
+ |
endif |
850 |
+ |
endif |
851 |
|
|
852 |
+ |
|
853 |
+ |
end subroutine do_eam_pair |
854 |
|
|
408 |
– |
end subroutine calc_eam_pair |
855 |
|
|
856 |
< |
subroutine calc_eam_rho(r, rho, drho, d2rho, atype) |
856 |
> |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
857 |
|
|
858 |
< |
! include 'headers/sizes.h' |
858 |
> |
integer :: atype, nx, j |
859 |
> |
real( kind = DP ), dimension(:) :: xa |
860 |
> |
real( kind = DP ), dimension(:) :: ya |
861 |
> |
real( kind = DP ), dimension(:) :: yppa |
862 |
> |
real( kind = DP ) :: x, y |
863 |
> |
real( kind = DP ) :: dy, d2y |
864 |
> |
real( kind = DP ) :: del, h, a, b, c, d |
865 |
> |
integer :: pp_arraySize |
866 |
|
|
867 |
+ |
|
868 |
+ |
! this spline code assumes that the x points are equally spaced |
869 |
+ |
! do not attempt to use this code if they are not. |
870 |
+ |
|
871 |
+ |
|
872 |
+ |
! find the closest point with a value below our own: |
873 |
+ |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
874 |
|
|
875 |
< |
integer atype, etype, number_r |
876 |
< |
real( kind = DP ) :: r, rho, drho, d2rho |
877 |
< |
integer :: i |
875 |
> |
! check to make sure we're inside the spline range: |
876 |
> |
if ((j.gt.nx).or.(j.lt.1)) then |
877 |
> |
write(errMSG,*) "EAM_splint: x is outside bounds of spline" |
878 |
> |
call handleError(routineName,errMSG) |
879 |
> |
endif |
880 |
> |
! check to make sure we haven't screwed up the calculation of j: |
881 |
> |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
882 |
> |
if (j.ne.nx) then |
883 |
> |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
884 |
> |
call handleError(routineName,errMSG) |
885 |
> |
endif |
886 |
> |
endif |
887 |
|
|
888 |
+ |
del = xa(j+1) - x |
889 |
+ |
h = xa(j+1) - xa(j) |
890 |
+ |
|
891 |
+ |
a = del / h |
892 |
+ |
b = 1.0E0_DP - a |
893 |
+ |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
894 |
+ |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
895 |
+ |
|
896 |
+ |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
897 |
+ |
|
898 |
+ |
dy = (ya(j+1)-ya(j))/h & |
899 |
+ |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
900 |
+ |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
901 |
+ |
|
902 |
+ |
|
903 |
+ |
d2y = a*yppa(j) + b*yppa(j+1) |
904 |
+ |
|
905 |
|
|
906 |
< |
etype = eam_atype_map(atype) |
906 |
> |
end subroutine eam_splint |
907 |
|
|
422 |
– |
if (r.lt.eam_rcut(etype)) then |
423 |
– |
number_r = eam_nr(etype) |
424 |
– |
call eam_splint(etype, number_r, eam_rvals, eam_rho_r, & |
425 |
– |
eam_rho_r_pp, r, rho, drho, d2rho) |
426 |
– |
else |
427 |
– |
rho = 0.0E0_DP |
428 |
– |
drho = 0.0E0_DP |
429 |
– |
d2rho = 0.0E0_DP |
430 |
– |
endif |
908 |
|
|
909 |
< |
return |
433 |
< |
end subroutine calc_eam_rho |
909 |
> |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
910 |
|
|
435 |
– |
subroutine calc_eam_frho(dens, u, u1, u2, atype) |
911 |
|
|
912 |
< |
! include 'headers/sizes.h' |
912 |
> |
! yp1 and ypn are the first derivatives of y at the two endpoints |
913 |
> |
! if boundary is 'L' the lower derivative is used |
914 |
> |
! if boundary is 'U' the upper derivative is used |
915 |
> |
! if boundary is 'B' then both derivatives are used |
916 |
> |
! if boundary is anything else, then both derivatives are assumed to be 0 |
917 |
> |
|
918 |
> |
integer :: nx, i, k, max_array_size |
919 |
> |
|
920 |
> |
real( kind = DP ), dimension(:) :: xa |
921 |
> |
real( kind = DP ), dimension(:) :: ya |
922 |
> |
real( kind = DP ), dimension(:) :: yppa |
923 |
> |
real( kind = DP ), dimension(size(xa)) :: u |
924 |
> |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
925 |
> |
character(len=*) :: boundary |
926 |
> |
|
927 |
> |
! make sure the sizes match |
928 |
> |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
929 |
> |
call handleWarning("EAM_SPLINE","Array size mismatch") |
930 |
> |
end if |
931 |
|
|
932 |
< |
integer atype, etype, number_rho |
933 |
< |
real( kind = DP ) :: dens, u, u1, u2 |
934 |
< |
real( kind = DP ) :: rho_vals |
932 |
> |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
933 |
> |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
934 |
> |
yppa(1) = -0.5E0_DP |
935 |
> |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
936 |
> |
ya(1))/(xa(2)-xa(1))-yp1) |
937 |
> |
else |
938 |
> |
yppa(1) = 0.0E0_DP |
939 |
> |
u(1) = 0.0E0_DP |
940 |
> |
endif |
941 |
> |
|
942 |
> |
do i = 2, nx - 1 |
943 |
> |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
944 |
> |
p = sig * yppa(i-1) + 2.0E0_DP |
945 |
> |
yppa(i) = (sig - 1.0E0_DP) / p |
946 |
> |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
947 |
> |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
948 |
> |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
949 |
> |
enddo |
950 |
> |
|
951 |
> |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
952 |
> |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
953 |
> |
qn = 0.5E0_DP |
954 |
> |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
955 |
> |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
956 |
> |
else |
957 |
> |
qn = 0.0E0_DP |
958 |
> |
un = 0.0E0_DP |
959 |
> |
endif |
960 |
|
|
961 |
< |
etype = eam_atype_map(atype) |
962 |
< |
number_rho = eam_nrho(etype) |
963 |
< |
if (dens.lt.eam_rhovals(number_rho, etype)) then |
964 |
< |
call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
965 |
< |
eam_f_rho_pp, dens, u, u1, u2) |
448 |
< |
else |
449 |
< |
rho_vals = eam_rhovals(number_rho,etype) |
450 |
< |
call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
451 |
< |
eam_f_rho_pp, rho_vals, u, u1, u2) |
452 |
< |
endif |
961 |
> |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
962 |
> |
|
963 |
> |
do k = nx-1, 1, -1 |
964 |
> |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
965 |
> |
enddo |
966 |
|
|
967 |
< |
return |
455 |
< |
end subroutine calc_eam_frho |
967 |
> |
end subroutine eam_spline |
968 |
|
|
457 |
– |
subroutine calc_eam_phi(r, phi, dphi, d2phi, atype) |
969 |
|
|
970 |
|
|
971 |
|
|
972 |
< |
|
462 |
< |
integer atype, etype, number_r |
463 |
< |
real( kind = DP ) :: r, phi, dphi, d2phi |
464 |
< |
|
465 |
< |
etype = eam_atype_map(atype) |
466 |
< |
|
467 |
< |
if (r.lt.eam_rcut(etype)) then |
468 |
< |
number_r = eam_nr(etype) |
469 |
< |
call eam_splint(etype, number_r, eam_rvals, eam_phi_r, & |
470 |
< |
eam_phi_r_pp, r, phi, dphi, d2phi) |
471 |
< |
else |
472 |
< |
phi = 0.0E0_DP |
473 |
< |
dphi = 0.0E0_DP |
474 |
< |
d2phi = 0.0E0_DP |
475 |
< |
endif |
476 |
< |
|
477 |
< |
return |
478 |
< |
end subroutine calc_eam_phi |
479 |
< |
|
480 |
< |
|
481 |
< |
subroutine eam_splint(atype, nx, xa, ya, yppa, x, y, dy, d2y) |
482 |
< |
|
483 |
< |
! include 'headers/sizes.h' |
484 |
< |
|
485 |
< |
real( kind = DP ), dimension(:,:) :: xa |
486 |
< |
real( kind = DP ), dimension(:,:) :: ya |
487 |
< |
real( kind = DP ), dimension(:,:) :: yppa |
488 |
< |
real( kind = DP ) :: x, y, dy, d2y |
489 |
< |
real( kind = DP ) :: del, h, a, b, c, d |
490 |
< |
|
491 |
< |
|
492 |
< |
integer atype, nx, j |
493 |
< |
|
494 |
< |
|
495 |
< |
! this spline code assumes that the x points are equally spaced |
496 |
< |
! do not attempt to use this code if they are not. |
497 |
< |
|
498 |
< |
|
499 |
< |
! find the closest point with a value below our own: |
500 |
< |
j = FLOOR(dble(nx-1) * (x - xa(1,atype)) / (xa(nx,atype) - xa(1,atype))) + 1 |
501 |
< |
|
502 |
< |
! check to make sure we're inside the spline range: |
503 |
< |
if ((j.gt.nx).or.(j.lt.1)) call error('eam_splint', & |
504 |
< |
'x is outside bounds of spline') |
505 |
< |
|
506 |
< |
! check to make sure we haven't screwed up the calculation of j: |
507 |
< |
if ((x.lt.xa(j,atype)).or.(x.gt.xa(j+1,atype))) then |
508 |
< |
if (j.ne.nx) then |
509 |
< |
call error('eam_splint', & |
510 |
< |
'x is outside bounding range') |
511 |
< |
endif |
512 |
< |
endif |
513 |
< |
|
514 |
< |
del = xa(j+1,atype) - x |
515 |
< |
h = xa(j+1,atype) - xa(j,atype) |
516 |
< |
|
517 |
< |
a = del / h |
518 |
< |
b = 1.0E0_DP - a |
519 |
< |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
520 |
< |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
521 |
< |
|
522 |
< |
y = a*ya(j,atype) + b*ya(j+1,atype) + c*yppa(j,atype) + d*yppa(j+1,atype) |
523 |
< |
|
524 |
< |
dy = (ya(j+1,atype)-ya(j,atype))/h & |
525 |
< |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j,atype)/6.0E0_DP & |
526 |
< |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1,atype)/6.0E0_DP |
527 |
< |
|
528 |
< |
d2y = a*yppa(j,atype) + b*yppa(j+1,atype) |
529 |
< |
|
530 |
< |
return |
531 |
< |
end subroutine eam_splint |
532 |
< |
|
533 |
< |
subroutine eam_spline(atype, nx, xa, ya, yppa, yp1, ypn, boundary) |
534 |
< |
|
535 |
< |
! include 'headers/sizes.h' |
536 |
< |
|
537 |
< |
|
538 |
< |
! yp1 and ypn are the first derivatives of y at the two endpoints |
539 |
< |
! if boundary is 'L' the lower derivative is used |
540 |
< |
! if boundary is 'U' the upper derivative is used |
541 |
< |
! if boundary is 'B' then both derivatives are used |
542 |
< |
! if boundary is anything else, then both derivatives are assumed to be 0 |
543 |
< |
|
544 |
< |
integer nx, i, k, atype, max_array_size |
545 |
< |
|
546 |
< |
real( kind = DP ), dimension(:,:) :: xa |
547 |
< |
real( kind = DP ), dimension(:,:) :: ya |
548 |
< |
real( kind = DP ), dimension(:,:) :: yppa |
549 |
< |
real( kind = DP ), allocatable, dimension(:) :: u |
550 |
< |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
551 |
< |
character boundary |
552 |
< |
|
553 |
< |
max_array_size = size(xa,1) |
554 |
< |
allocate(u(max_array_size)) |
555 |
< |
|
556 |
< |
|
557 |
< |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
558 |
< |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
559 |
< |
yppa(1, atype) = -0.5E0_DP |
560 |
< |
u(1) = (3.0E0_DP/(xa(2,atype)-xa(1,atype)))*((ya(2,atype)-& |
561 |
< |
ya(1,atype))/(xa(2,atype)-xa(1,atype))-yp1) |
562 |
< |
else |
563 |
< |
yppa(1,atype) = 0.0E0_DP |
564 |
< |
u(1) = 0.0E0_DP |
565 |
< |
endif |
566 |
< |
|
567 |
< |
do i = 2, nx - 1 |
568 |
< |
sig = (xa(i,atype) - xa(i-1,atype)) / (xa(i+1,atype) - xa(i-1,atype)) |
569 |
< |
p = sig * yppa(i-1,atype) + 2.0E0_DP |
570 |
< |
yppa(i,atype) = (sig - 1.0E0_DP) / p |
571 |
< |
u(i) = (6.0E0_DP*((ya(i+1,atype)-ya(i,atype))/(xa(i+1,atype)-xa(i,atype)) - & |
572 |
< |
(ya(i,atype)-ya(i-1,atype))/(xa(i,atype)-xa(i-1,atype)))/ & |
573 |
< |
(xa(i+1,atype)-xa(i-1,atype)) - sig * u(i-1))/p |
574 |
< |
enddo |
575 |
< |
|
576 |
< |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
577 |
< |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
578 |
< |
qn = 0.5E0_DP |
579 |
< |
un = (3.0E0_DP/(xa(nx,atype)-xa(nx-1,atype)))* & |
580 |
< |
(ypn-(ya(nx,atype)-ya(nx-1,atype))/(xa(nx,atype)-xa(nx-1,atype))) |
581 |
< |
else |
582 |
< |
qn = 0.0E0_DP |
583 |
< |
un = 0.0E0_DP |
584 |
< |
endif |
585 |
< |
|
586 |
< |
yppa(nx,atype)=(un-qn*u(nx-1))/(qn*yppa(nx-1,atype)+1.0E0_DP) |
587 |
< |
|
588 |
< |
do k = nx-1, 1, -1 |
589 |
< |
yppa(k,atype)=yppa(k,atype)*yppa(k+1,atype)+u(k) |
590 |
< |
enddo |
591 |
< |
|
592 |
< |
deallocate(u) |
593 |
< |
return |
594 |
< |
end subroutine eam_spline |
595 |
< |
|
596 |
< |
|
597 |
< |
|
598 |
< |
|
599 |
< |
end module calc_eam |
972 |
> |
end module eam |