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 |
< |
integer, save :: EAM_rcut |
17 |
> |
real(kind = dp), save :: EAM_rcut |
18 |
> |
logical, save :: haveRcut = .false. |
19 |
|
|
20 |
+ |
character(len = statusMsgSize) :: errMesg |
21 |
+ |
integer :: eam_err |
22 |
|
|
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 |
|
|
17 |
– |
!! standard eam stuff |
18 |
– |
integer :: n_eam_atypes |
19 |
– |
integer, allocatable, dimension(:) :: eam_atype |
20 |
– |
real( kind = DP ), allocatable, dimension(:) :: eam_dr |
21 |
– |
integer, allocatable, dimension(:) :: eam_nr |
22 |
– |
integer, allocatable, dimension(:) :: eam_nrho |
23 |
– |
real( kind = DP ), allocatable, dimension(:) :: eam_lattice |
24 |
– |
real( kind = DP ), allocatable, dimension(:) :: eam_drho |
25 |
– |
integer , allocatable, dimension(:) :: eam_atype_map |
26 |
– |
real( kind = DP ), allocatable, dimension(:,:) :: eam_rvals |
27 |
– |
real( kind = DP ), allocatable, dimension(:,:) :: eam_rhovals |
28 |
– |
real( kind = DP ), allocatable, dimension(:) :: eam_rcut |
29 |
– |
real( kind = DP ), allocatable, dimension(:,:) :: eam_F_rho |
30 |
– |
real( kind = DP ), allocatable, dimension(:,:) :: eam_Z_r |
31 |
– |
real( kind = DP ), allocatable, dimension(:,:) :: eam_rho_r |
32 |
– |
real( kind = DP ), allocatable, dimension(:,:) :: eam_phi_r |
33 |
– |
real( kind = DP ), allocatable, dimension(:,:) :: eam_F_rho_pp |
34 |
– |
real( kind = DP ), allocatable, dimension(:,:) :: eam_Z_r_pp |
35 |
– |
real( kind = DP ), allocatable, dimension(:,:) :: eam_rho_r_pp |
36 |
– |
real( kind = DP ), allocatable, dimension(:,:) :: eam_phi_r_pp |
52 |
|
|
53 |
+ |
!! Arrays for derivatives used in force calculation |
54 |
+ |
real( kind = dp), dimension(:), allocatable :: frho |
55 |
+ |
real( kind = dp), dimension(:), allocatable :: rho |
56 |
|
|
57 |
< |
public :: init_EAM_FF |
58 |
< |
public :: EAM_new_rcut |
41 |
< |
public :: do_EAM_pair |
57 |
> |
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
58 |
> |
real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
59 |
|
|
60 |
|
|
61 |
+ |
!! Arrays for MPI storage |
62 |
+ |
#ifdef IS_MPI |
63 |
+ |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col |
64 |
+ |
real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row |
65 |
+ |
real( kind = dp),save, dimension(:), allocatable :: frho_row |
66 |
+ |
real( kind = dp),save, dimension(:), allocatable :: frho_col |
67 |
+ |
real( kind = dp),save, dimension(:), allocatable :: rho_row |
68 |
+ |
real( kind = dp),save, dimension(:), allocatable :: rho_col |
69 |
+ |
real( kind = dp),save, dimension(:), allocatable :: rho_tmp |
70 |
+ |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col |
71 |
+ |
real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row |
72 |
+ |
#endif |
73 |
|
|
74 |
< |
contains |
75 |
< |
subroutine init_EAM_FF() |
74 |
> |
type, private :: EAMTypeList |
75 |
> |
integer :: n_eam_types = 0 |
76 |
> |
integer :: currentAddition = 0 |
77 |
> |
|
78 |
> |
type (EAMtype), pointer :: EAMParams(:) => null() |
79 |
> |
end type EAMTypeList |
80 |
|
|
81 |
|
|
82 |
+ |
type (eamTypeList), save :: EAMList |
83 |
|
|
84 |
< |
character(len=80) :: eam_pot_file |
51 |
< |
integer :: i, j, max_size, prev_max_size |
52 |
< |
integer :: number_rho, number_r |
53 |
< |
integer :: eam_unit |
54 |
< |
integer :: this_error |
55 |
< |
character(len=300) :: msg |
56 |
< |
integer, external :: nfiles |
57 |
< |
!for mpi |
84 |
> |
!! standard eam stuff |
85 |
|
|
86 |
|
|
87 |
< |
#ifdef MPI |
88 |
< |
if (node == 0) & |
89 |
< |
n_eam_atypes = nfiles(trim(eam_pot_dir)//char(0)) |
87 |
> |
public :: init_EAM_FF |
88 |
> |
public :: setCutoffEAM |
89 |
> |
public :: do_eam_pair |
90 |
> |
public :: newEAMtype |
91 |
> |
public :: calc_eam_prepair_rho |
92 |
> |
public :: calc_eam_preforce_Frho |
93 |
> |
public :: clean_EAM |
94 |
|
|
95 |
< |
call mpi_bcast(n_eam_atypes,1,mpi_integer,0,mpi_comm_world,mpi_err) |
65 |
< |
if (n_eam_atypes == -1) then |
66 |
< |
call error("INITIALIZE_EAM","NO EAM potentials found!") |
67 |
< |
endif |
68 |
< |
write(msg,'(a5,i4,a12,i5,a14)') 'Node: ',node,' reading ...', & |
69 |
< |
n_eam_atypes, ' eam atom types' |
70 |
< |
call info('INITIALIZE_EAM', trim(msg)) |
71 |
< |
#else |
72 |
< |
n_eam_atypes = nfiles(trim(eam_pot_dir)//char(0)) |
73 |
< |
if (n_eam_atypes == -1) then |
74 |
< |
call error("INITIALIZE_EAM","NO EAM potentials found!") |
75 |
< |
endif |
95 |
> |
contains |
96 |
|
|
77 |
– |
write(msg,'(a12,i5,a14)') ' Reading ...', & |
78 |
– |
n_eam_atypes, ' eam atom types' |
79 |
– |
call info('INITIALIZE_EAM', trim(msg)) |
80 |
– |
#endif |
97 |
|
|
98 |
+ |
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
99 |
+ |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
100 |
+ |
eam_ident,status) |
101 |
+ |
real (kind = dp ) :: lattice_constant |
102 |
+ |
integer :: eam_nrho |
103 |
+ |
real (kind = dp ) :: eam_drho |
104 |
+ |
integer :: eam_nr |
105 |
+ |
real (kind = dp ) :: eam_dr |
106 |
+ |
real (kind = dp ) :: rcut |
107 |
+ |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
108 |
+ |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
109 |
+ |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
110 |
+ |
integer :: eam_ident |
111 |
+ |
integer :: status |
112 |
|
|
113 |
< |
call allocate_eam_atype(n_eam_atypes) |
113 |
> |
integer :: nAtypes |
114 |
> |
integer :: maxVals |
115 |
> |
integer :: alloc_stat |
116 |
> |
integer :: current |
117 |
> |
integer,pointer :: Matchlist(:) => null() |
118 |
|
|
119 |
+ |
status = 0 |
120 |
|
|
121 |
|
|
122 |
< |
!! get largest number of data points for any potential |
123 |
< |
#ifdef MPI |
124 |
< |
if (node == 0) then |
125 |
< |
#endif |
126 |
< |
prev_max_size = 0 |
127 |
< |
do i = 1, n_eam_atypes |
128 |
< |
call getfilename(i, eam_pot_file) |
129 |
< |
max_size = max(get_eam_sizes( & |
130 |
< |
trim(eam_pot_dir) // '/' // eam_pot_file), & |
96 |
< |
prev_max_size) |
97 |
< |
prev_max_size = max_size |
98 |
< |
end do |
99 |
< |
#ifdef MPI |
122 |
> |
!! Assume that atypes has already been set and get the total number of types in atypes |
123 |
> |
!! Also assume that every member of atypes is a EAM model. |
124 |
> |
|
125 |
> |
|
126 |
> |
! check to see if this is the first time into |
127 |
> |
if (.not.associated(EAMList%EAMParams)) then |
128 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
129 |
> |
EAMList%n_eam_types = nAtypes |
130 |
> |
allocate(EAMList%EAMParams(nAtypes)) |
131 |
|
end if |
132 |
|
|
133 |
+ |
EAMList%currentAddition = EAMList%currentAddition + 1 |
134 |
+ |
current = EAMList%currentAddition |
135 |
+ |
|
136 |
|
|
137 |
< |
call mpi_bcast(max_size,1,mpi_integer,0,mpi_comm_world,mpi_err) |
138 |
< |
#endif |
137 |
> |
call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
138 |
> |
if (alloc_stat /= 0) then |
139 |
> |
status = -1 |
140 |
> |
return |
141 |
> |
end if |
142 |
|
|
143 |
< |
call allocate_eam_module(n_eam_atypes,max_size) |
144 |
< |
allocate(eam_atype_map(get_max_atype())) |
143 |
> |
! this is a possible bug, we assume a correspondence between the vector atypes and |
144 |
> |
! EAMAtypes |
145 |
> |
|
146 |
> |
EAMList%EAMParams(current)%eam_atype = eam_ident |
147 |
> |
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
148 |
> |
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
149 |
> |
EAMList%EAMParams(current)%eam_drho = eam_drho |
150 |
> |
EAMList%EAMParams(current)%eam_nr = eam_nr |
151 |
> |
EAMList%EAMParams(current)%eam_dr = eam_dr |
152 |
> |
EAMList%EAMParams(current)%eam_rcut = rcut |
153 |
> |
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
154 |
> |
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
155 |
> |
EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
156 |
|
|
157 |
< |
#ifdef MPI |
110 |
< |
if (node == 0) then |
111 |
< |
#endif |
112 |
< |
do i = 1, n_eam_atypes |
113 |
< |
call getfilename(i, eam_pot_file) |
114 |
< |
call read_eam_pot(i,trim(eam_pot_dir) // '/' // eam_pot_file, & |
115 |
< |
this_error) |
157 |
> |
end subroutine newEAMtype |
158 |
|
|
117 |
– |
do j = 1, eam_nr(i) |
118 |
– |
eam_rvals(j,i) = dble(j-1)*eam_dr(i) |
119 |
– |
enddo |
159 |
|
|
121 |
– |
do j = 1, eam_nrho(i) |
122 |
– |
eam_rhovals(j,i) = dble(j-1)*eam_drho(i) |
123 |
– |
enddo |
160 |
|
|
161 |
+ |
subroutine init_EAM_FF(status) |
162 |
+ |
integer :: status |
163 |
+ |
integer :: i,j |
164 |
+ |
real(kind=dp) :: current_rcut_max |
165 |
+ |
integer :: alloc_stat |
166 |
+ |
integer :: number_r, number_rho |
167 |
+ |
|
168 |
+ |
|
169 |
+ |
status = 0 |
170 |
+ |
if (EAMList%currentAddition == 0) then |
171 |
+ |
call handleError("init_EAM_FF","No members in EAMList") |
172 |
+ |
status = -1 |
173 |
+ |
return |
174 |
+ |
end if |
175 |
+ |
|
176 |
+ |
|
177 |
+ |
do i = 1, EAMList%currentAddition |
178 |
+ |
|
179 |
+ |
! Build array of r values |
180 |
+ |
|
181 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nr |
182 |
+ |
EAMList%EAMParams(i)%eam_rvals(j) = & |
183 |
+ |
real(j-1,kind=dp)* & |
184 |
+ |
EAMList%EAMParams(i)%eam_dr |
185 |
+ |
end do |
186 |
+ |
! Build array of rho values |
187 |
+ |
do j = 1,EAMList%EAMParams(i)%eam_nrho |
188 |
+ |
EAMList%EAMParams(i)%eam_rhovals(j) = & |
189 |
+ |
real(j-1,kind=dp)* & |
190 |
+ |
EAMList%EAMParams(i)%eam_drho |
191 |
+ |
end do |
192 |
|
! convert from eV to kcal / mol: |
193 |
< |
do j = 1, eam_nrho(i) |
127 |
< |
eam_F_rho(j,i) = eam_F_rho(j,i)*23.06054E0_DP |
128 |
< |
enddo |
193 |
> |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
194 |
|
|
195 |
|
! precompute the pair potential and get it into kcal / mol: |
196 |
< |
eam_phi_r(1,i) = 0.0E0_DP |
197 |
< |
do j = 2, eam_nr(i) |
198 |
< |
eam_phi_r(j,i) = (eam_Z_r(j,i)**2)/eam_rvals(j,i) |
199 |
< |
eam_phi_r(j,i) = eam_phi_r(j,i)*331.999296E0_DP |
196 |
> |
EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP |
197 |
> |
do j = 2, EAMList%EAMParams(i)%eam_nr |
198 |
> |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
199 |
> |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
200 |
|
enddo |
136 |
– |
|
201 |
|
end do |
202 |
< |
#ifdef MPI |
139 |
< |
call info('INITIALIZE_EAM','NODE 0: Distributing spline arrays') |
140 |
< |
endif |
202 |
> |
|
203 |
|
|
204 |
< |
call mpi_bcast(this_error,n_eam_atypes,mpi_integer,0, & |
205 |
< |
mpi_comm_world,mpi_err) |
206 |
< |
if (this_error /= 0) then |
207 |
< |
call error('INITIALIZE_EAM',"Cannot read eam files") |
208 |
< |
endif |
204 |
> |
do i = 1, EAMList%currentAddition |
205 |
> |
number_r = EAMList%EAMParams(i)%eam_nr |
206 |
> |
number_rho = EAMList%EAMParams(i)%eam_nrho |
207 |
> |
|
208 |
> |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
209 |
> |
EAMList%EAMParams(i)%eam_rho_r, & |
210 |
> |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
211 |
> |
0.0E0_DP, 0.0E0_DP, 'N') |
212 |
> |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
213 |
> |
EAMList%EAMParams(i)%eam_Z_r, & |
214 |
> |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
215 |
> |
0.0E0_DP, 0.0E0_DP, 'N') |
216 |
> |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
217 |
> |
EAMList%EAMParams(i)%eam_F_rho, & |
218 |
> |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
219 |
> |
0.0E0_DP, 0.0E0_DP, 'N') |
220 |
> |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
221 |
> |
EAMList%EAMParams(i)%eam_phi_r, & |
222 |
> |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
223 |
> |
0.0E0_DP, 0.0E0_DP, 'N') |
224 |
> |
enddo |
225 |
|
|
226 |
< |
call mpi_bcast(eam_atype,n_eam_atypes,mpi_integer,0, & |
227 |
< |
mpi_comm_world,mpi_err) |
226 |
> |
! current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
227 |
> |
!! find the smallest rcut for any eam atype |
228 |
> |
! do i = 2, EAMList%currentAddition |
229 |
> |
! current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
230 |
> |
! end do |
231 |
|
|
232 |
< |
!! distribute values to cluster...... |
233 |
< |
call mpi_bcast(eam_nr,n_eam_atypes,mpi_integer,& |
234 |
< |
0,mpi_comm_world,mpi_err) |
235 |
< |
call mpi_bcast(eam_nrho,n_eam_atypes,mpi_integer,& |
236 |
< |
0,mpi_comm_world,mpi_err) |
237 |
< |
call mpi_bcast(eam_rvals,n_eam_atypes*max_size,mpi_double_precision, & |
238 |
< |
0,mpi_comm_world,mpi_err) |
239 |
< |
call mpi_bcast(eam_rcut,n_eam_atypes,mpi_double_precision, & |
240 |
< |
0,mpi_comm_world,mpi_err) |
241 |
< |
call mpi_bcast(eam_rhovals,n_eam_atypes*max_size,mpi_double_precision, & |
242 |
< |
0,mpi_comm_world,mpi_err) |
232 |
> |
! EAM_rcut = current_rcut_max |
233 |
> |
! EAM_rcut_orig = current_rcut_max |
234 |
> |
! do i = 1, EAMList%currentAddition |
235 |
> |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
236 |
> |
! end do |
237 |
> |
!! Allocate arrays for force calculation |
238 |
> |
|
239 |
> |
call allocateEAM(alloc_stat) |
240 |
> |
if (alloc_stat /= 0 ) then |
241 |
> |
write(*,*) "allocateEAM failed" |
242 |
> |
status = -1 |
243 |
> |
return |
244 |
> |
endif |
245 |
> |
|
246 |
> |
end subroutine init_EAM_FF |
247 |
|
|
248 |
< |
!! distribute arrays |
249 |
< |
call mpi_bcast(eam_rho_r,n_eam_atypes*max_size,mpi_double_precision, & |
250 |
< |
0,mpi_comm_world,mpi_err) |
251 |
< |
call mpi_bcast(eam_Z_r,n_eam_atypes*max_size,mpi_double_precision, & |
167 |
< |
0,mpi_comm_world,mpi_err) |
168 |
< |
call mpi_bcast(eam_F_rho,n_eam_atypes*max_size,mpi_double_precision, & |
169 |
< |
0,mpi_comm_world,mpi_err) |
170 |
< |
call mpi_bcast(eam_phi_r,n_eam_atypes*max_size,mpi_double_precision, & |
171 |
< |
0,mpi_comm_world,mpi_err) |
248 |
> |
!! routine checks to see if array is allocated, deallocates array if allocated |
249 |
> |
!! and then creates the array to the required size |
250 |
> |
subroutine allocateEAM(status) |
251 |
> |
integer, intent(out) :: status |
252 |
|
|
253 |
+ |
#ifdef IS_MPI |
254 |
+ |
integer :: nrow |
255 |
+ |
integer :: ncol |
256 |
|
#endif |
257 |
< |
call info('INITIALIZE_EAM', 'creating splines') |
257 |
> |
integer :: alloc_stat |
258 |
|
|
176 |
– |
do i = 1, n_eam_atypes |
177 |
– |
number_r = eam_nr(i) |
178 |
– |
number_rho = eam_nrho(i) |
259 |
|
|
260 |
< |
call eam_spline(i, number_r, eam_rvals, eam_rho_r, eam_rho_r_pp, & |
261 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
262 |
< |
call eam_spline(i, number_r, eam_rvals, eam_Z_r, eam_Z_r_pp, & |
263 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
264 |
< |
call eam_spline(i, number_rho, eam_rhovals, eam_F_rho, eam_F_rho_pp, & |
185 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
186 |
< |
call eam_spline(i, number_r, eam_rvals, eam_phi_r, eam_phi_r_pp, & |
187 |
< |
0.0E0_DP, 0.0E0_DP, 'N') |
188 |
< |
enddo |
260 |
> |
status = 0 |
261 |
> |
#ifdef IS_MPI |
262 |
> |
nrow = getNrow(plan_row) |
263 |
> |
ncol = getNcol(plan_col) |
264 |
> |
#endif |
265 |
|
|
266 |
< |
do i = 1, n_eam_atypes |
267 |
< |
eam_atype_map(eam_atype(i)) = i |
268 |
< |
end do |
266 |
> |
if (allocated(frho)) deallocate(frho) |
267 |
> |
allocate(frho(nlocal),stat=alloc_stat) |
268 |
> |
if (alloc_stat /= 0) then |
269 |
> |
status = -1 |
270 |
> |
return |
271 |
> |
end if |
272 |
> |
if (allocated(rho)) deallocate(rho) |
273 |
> |
allocate(rho(nlocal),stat=alloc_stat) |
274 |
> |
if (alloc_stat /= 0) then |
275 |
> |
status = -1 |
276 |
> |
return |
277 |
> |
end if |
278 |
|
|
279 |
+ |
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
280 |
+ |
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
281 |
+ |
if (alloc_stat /= 0) then |
282 |
+ |
status = -1 |
283 |
+ |
return |
284 |
+ |
end if |
285 |
|
|
286 |
+ |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
287 |
+ |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
288 |
+ |
if (alloc_stat /= 0) then |
289 |
+ |
status = -1 |
290 |
+ |
return |
291 |
+ |
end if |
292 |
+ |
|
293 |
+ |
#ifdef IS_MPI |
294 |
|
|
295 |
< |
call info('INITIALIZE_EAM','Done creating splines') |
295 |
> |
if (allocated(rho_tmp)) deallocate(rho_tmp) |
296 |
> |
allocate(rho_tmp(nlocal),stat=alloc_stat) |
297 |
> |
if (alloc_stat /= 0) then |
298 |
> |
status = -1 |
299 |
> |
return |
300 |
> |
end if |
301 |
|
|
198 |
– |
return |
199 |
– |
end subroutine initialize_eam |
302 |
|
|
303 |
+ |
if (allocated(frho_row)) deallocate(frho_row) |
304 |
+ |
allocate(frho_row(nrow),stat=alloc_stat) |
305 |
+ |
if (alloc_stat /= 0) then |
306 |
+ |
status = -1 |
307 |
+ |
return |
308 |
+ |
end if |
309 |
+ |
if (allocated(rho_row)) deallocate(rho_row) |
310 |
+ |
allocate(rho_row(nrow),stat=alloc_stat) |
311 |
+ |
if (alloc_stat /= 0) then |
312 |
+ |
status = -1 |
313 |
+ |
return |
314 |
+ |
end if |
315 |
+ |
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
316 |
+ |
allocate(dfrhodrho_row(nrow),stat=alloc_stat) |
317 |
+ |
if (alloc_stat /= 0) then |
318 |
+ |
status = -1 |
319 |
+ |
return |
320 |
+ |
end if |
321 |
+ |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
322 |
+ |
allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat) |
323 |
+ |
if (alloc_stat /= 0) then |
324 |
+ |
status = -1 |
325 |
+ |
return |
326 |
+ |
end if |
327 |
|
|
202 |
– |
subroutine allocate_eam_atype(n_size_atype) |
203 |
– |
integer, intent(in) :: n_size_atype |
328 |
|
|
329 |
< |
allocate(eam_atype(n_size_atype)) |
206 |
< |
allocate(eam_drho(n_size_atype)) |
207 |
< |
allocate(eam_dr(n_size_atype)) |
208 |
< |
allocate(eam_nr(n_size_atype)) |
209 |
< |
allocate(eam_nrho(n_size_atype)) |
210 |
< |
allocate(eam_lattice(n_size_atype)) |
211 |
< |
allocate(eam_rcut(n_size_atype)) |
329 |
> |
! Now do column arrays |
330 |
|
|
331 |
< |
end subroutine allocate_eam_atype |
331 |
> |
if (allocated(frho_col)) deallocate(frho_col) |
332 |
> |
allocate(frho_col(ncol),stat=alloc_stat) |
333 |
> |
if (alloc_stat /= 0) then |
334 |
> |
status = -1 |
335 |
> |
return |
336 |
> |
end if |
337 |
> |
if (allocated(rho_col)) deallocate(rho_col) |
338 |
> |
allocate(rho_col(ncol),stat=alloc_stat) |
339 |
> |
if (alloc_stat /= 0) then |
340 |
> |
status = -1 |
341 |
> |
return |
342 |
> |
end if |
343 |
> |
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
344 |
> |
allocate(dfrhodrho_col(ncol),stat=alloc_stat) |
345 |
> |
if (alloc_stat /= 0) then |
346 |
> |
status = -1 |
347 |
> |
return |
348 |
> |
end if |
349 |
> |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
350 |
> |
allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat) |
351 |
> |
if (alloc_stat /= 0) then |
352 |
> |
status = -1 |
353 |
> |
return |
354 |
> |
end if |
355 |
> |
|
356 |
> |
#endif |
357 |
|
|
358 |
< |
subroutine allocate_eam_module(n_size_atype,n_eam_points) |
216 |
< |
integer, intent(in) :: n_eam_points |
217 |
< |
integer, intent(in) :: n_size_atype |
358 |
> |
end subroutine allocateEAM |
359 |
|
|
360 |
< |
allocate(eam_rvals(n_eam_points,n_size_atype)) |
361 |
< |
allocate(eam_rhovals(n_eam_points,n_size_atype)) |
362 |
< |
allocate(eam_F_rho(n_eam_points,n_size_atype)) |
363 |
< |
allocate(eam_Z_r(n_eam_points,n_size_atype)) |
364 |
< |
allocate(eam_rho_r(n_eam_points,n_size_atype)) |
365 |
< |
allocate(eam_phi_r(n_eam_points,n_size_atype)) |
366 |
< |
allocate(eam_F_rho_pp(n_eam_points,n_size_atype)) |
226 |
< |
allocate(eam_Z_r_pp(n_eam_points,n_size_atype)) |
227 |
< |
allocate(eam_rho_r_pp(n_eam_points,n_size_atype)) |
228 |
< |
allocate(eam_phi_r_pp(n_eam_points,n_size_atype)) |
360 |
> |
!! C sets rcut to be the largest cutoff of any atype |
361 |
> |
!! present in this simulation. Doesn't include all atypes |
362 |
> |
!! sim knows about, just those in the simulation. |
363 |
> |
subroutine setCutoffEAM(rcut, status) |
364 |
> |
real(kind=dp) :: rcut |
365 |
> |
integer :: status |
366 |
> |
status = 0 |
367 |
|
|
368 |
< |
end subroutine allocate_eam_module |
368 |
> |
EAM_rcut = rcut |
369 |
|
|
370 |
< |
subroutine deallocate_eam_module() |
370 |
> |
end subroutine setCutoffEAM |
371 |
|
|
234 |
– |
deallocate(eam_atype) |
235 |
– |
deallocate(eam_drho) |
236 |
– |
deallocate(eam_dr) |
237 |
– |
deallocate(eam_nr) |
238 |
– |
deallocate(eam_nrho) |
239 |
– |
deallocate(eam_lattice) |
240 |
– |
deallocate(eam_atype_map) |
241 |
– |
deallocate(eam_rvals) |
242 |
– |
deallocate(eam_rhovals) |
243 |
– |
deallocate(eam_rcut) |
244 |
– |
deallocate(eam_Z_r) |
245 |
– |
deallocate(eam_rho_r) |
246 |
– |
deallocate(eam_phi_r) |
247 |
– |
deallocate(eam_F_rho_pp) |
248 |
– |
deallocate(eam_Z_r_pp) |
249 |
– |
deallocate(eam_rho_r_pp) |
250 |
– |
deallocate(eam_phi_r_pp) |
372 |
|
|
373 |
< |
end subroutine deallocate_eam_module |
373 |
> |
|
374 |
> |
subroutine clean_EAM() |
375 |
> |
|
376 |
> |
! clean non-IS_MPI first |
377 |
> |
frho = 0.0_dp |
378 |
> |
rho = 0.0_dp |
379 |
> |
dfrhodrho = 0.0_dp |
380 |
> |
! clean MPI if needed |
381 |
> |
#ifdef IS_MPI |
382 |
> |
frho_row = 0.0_dp |
383 |
> |
frho_col = 0.0_dp |
384 |
> |
rho_row = 0.0_dp |
385 |
> |
rho_col = 0.0_dp |
386 |
> |
rho_tmp = 0.0_dp |
387 |
> |
dfrhodrho_row = 0.0_dp |
388 |
> |
dfrhodrho_col = 0.0_dp |
389 |
> |
#endif |
390 |
> |
end subroutine clean_EAM |
391 |
> |
|
392 |
> |
|
393 |
> |
|
394 |
> |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
395 |
> |
integer, intent(in) :: eam_n_rho |
396 |
> |
integer, intent(in) :: eam_n_r |
397 |
> |
type (EAMType) :: thisEAMType |
398 |
> |
integer, optional :: stat |
399 |
> |
integer :: alloc_stat |
400 |
> |
|
401 |
> |
|
402 |
> |
|
403 |
> |
if (present(stat)) stat = 0 |
404 |
> |
|
405 |
> |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
406 |
> |
if (alloc_stat /= 0 ) then |
407 |
> |
if (present(stat)) stat = -1 |
408 |
> |
return |
409 |
> |
end if |
410 |
> |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
411 |
> |
if (alloc_stat /= 0 ) then |
412 |
> |
if (present(stat)) stat = -1 |
413 |
> |
return |
414 |
> |
end if |
415 |
> |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
416 |
> |
if (alloc_stat /= 0 ) then |
417 |
> |
if (present(stat)) stat = -1 |
418 |
> |
return |
419 |
> |
end if |
420 |
> |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
421 |
> |
if (alloc_stat /= 0 ) then |
422 |
> |
if (present(stat)) stat = -1 |
423 |
> |
return |
424 |
> |
end if |
425 |
> |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
426 |
> |
if (alloc_stat /= 0 ) then |
427 |
> |
if (present(stat)) stat = -1 |
428 |
> |
return |
429 |
> |
end if |
430 |
> |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
431 |
> |
if (alloc_stat /= 0 ) then |
432 |
> |
if (present(stat)) stat = -1 |
433 |
> |
return |
434 |
> |
end if |
435 |
> |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
436 |
> |
if (alloc_stat /= 0 ) then |
437 |
> |
if (present(stat)) stat = -1 |
438 |
> |
return |
439 |
> |
end if |
440 |
> |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
441 |
> |
if (alloc_stat /= 0 ) then |
442 |
> |
if (present(stat)) stat = -1 |
443 |
> |
return |
444 |
> |
end if |
445 |
> |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
446 |
> |
if (alloc_stat /= 0 ) then |
447 |
> |
if (present(stat)) stat = -1 |
448 |
> |
return |
449 |
> |
end if |
450 |
> |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
451 |
> |
if (alloc_stat /= 0 ) then |
452 |
> |
if (present(stat)) stat = -1 |
453 |
> |
return |
454 |
> |
end if |
455 |
> |
|
456 |
> |
|
457 |
> |
end subroutine allocate_EAMType |
458 |
> |
|
459 |
> |
|
460 |
> |
subroutine deallocate_EAMType(thisEAMType) |
461 |
> |
type (EAMtype), pointer :: thisEAMType |
462 |
> |
|
463 |
> |
! free Arrays in reverse order of allocation... |
464 |
> |
deallocate(thisEAMType%eam_phi_r_pp) |
465 |
> |
deallocate(thisEAMType%eam_rho_r_pp) |
466 |
> |
deallocate(thisEAMType%eam_Z_r_pp) |
467 |
> |
deallocate(thisEAMType%eam_F_rho_pp) |
468 |
> |
deallocate(thisEAMType%eam_phi_r) |
469 |
> |
deallocate(thisEAMType%eam_rho_r) |
470 |
> |
deallocate(thisEAMType%eam_Z_r) |
471 |
> |
deallocate(thisEAMType%eam_F_rho) |
472 |
> |
deallocate(thisEAMType%eam_rhovals) |
473 |
> |
deallocate(thisEAMType%eam_rvals) |
474 |
> |
|
475 |
> |
end subroutine deallocate_EAMType |
476 |
> |
|
477 |
> |
!! Calculates rho_r |
478 |
> |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
479 |
> |
integer :: atom1,atom2 |
480 |
> |
real(kind = dp), dimension(3) :: d |
481 |
> |
real(kind = dp), intent(inout) :: r |
482 |
> |
real(kind = dp), intent(inout) :: rijsq |
483 |
> |
! value of electron density rho do to atom i at atom j |
484 |
> |
real(kind = dp) :: rho_i_at_j |
485 |
> |
! value of electron density rho do to atom j at atom i |
486 |
> |
real(kind = dp) :: rho_j_at_i |
487 |
> |
|
488 |
> |
! we don't use the derivatives, dummy variables |
489 |
> |
real( kind = dp) :: drho,d2rho |
490 |
> |
integer :: eam_err |
491 |
> |
|
492 |
> |
integer :: myid_atom1 |
493 |
> |
integer :: myid_atom2 |
494 |
> |
|
495 |
> |
! check to see if we need to be cleaned at the start of a force loop |
496 |
> |
|
497 |
> |
|
498 |
> |
|
499 |
> |
|
500 |
> |
#ifdef IS_MPI |
501 |
> |
myid_atom1 = atid_Row(atom1) |
502 |
> |
myid_atom2 = atid_Col(atom2) |
503 |
> |
#else |
504 |
> |
myid_atom1 = atid(atom1) |
505 |
> |
myid_atom2 = atid(atom2) |
506 |
> |
#endif |
507 |
> |
|
508 |
> |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
509 |
> |
|
510 |
> |
|
511 |
> |
|
512 |
> |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
513 |
> |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
514 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
515 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
516 |
> |
r, rho_i_at_j,drho,d2rho) |
517 |
> |
|
518 |
> |
|
519 |
> |
|
520 |
> |
#ifdef IS_MPI |
521 |
> |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
522 |
> |
#else |
523 |
> |
rho(atom2) = rho(atom2) + rho_i_at_j |
524 |
> |
#endif |
525 |
> |
! write(*,*) atom1,atom2,r,rho_i_at_j |
526 |
> |
endif |
527 |
> |
|
528 |
> |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
529 |
> |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
530 |
> |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
531 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
532 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
533 |
> |
r, rho_j_at_i,drho,d2rho) |
534 |
> |
|
535 |
> |
|
536 |
> |
|
537 |
> |
|
538 |
> |
#ifdef IS_MPI |
539 |
> |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
540 |
> |
#else |
541 |
> |
rho(atom1) = rho(atom1) + rho_j_at_i |
542 |
> |
#endif |
543 |
> |
endif |
544 |
> |
|
545 |
> |
|
546 |
> |
|
547 |
> |
|
548 |
> |
|
549 |
> |
|
550 |
> |
end subroutine calc_eam_prepair_rho |
551 |
> |
|
552 |
> |
|
553 |
> |
|
554 |
> |
|
555 |
> |
!! Calculate the functional F(rho) for all local atoms |
556 |
> |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
557 |
> |
integer :: nlocal |
558 |
> |
real(kind=dp) :: pot |
559 |
> |
integer :: i,j |
560 |
> |
integer :: atom |
561 |
> |
real(kind=dp) :: U,U1,U2 |
562 |
> |
integer :: atype1 |
563 |
> |
integer :: me |
564 |
> |
integer :: n_rho_points |
565 |
|
|
566 |
+ |
|
567 |
+ |
cleanme = .true. |
568 |
+ |
!! Scatter the electron density from pre-pair calculation back to local atoms |
569 |
+ |
#ifdef IS_MPI |
570 |
+ |
call scatter(rho_row,rho,plan_row,eam_err) |
571 |
+ |
if (eam_err /= 0 ) then |
572 |
+ |
write(errMsg,*) " Error scattering rho_row into rho" |
573 |
+ |
call handleError(RoutineName,errMesg) |
574 |
+ |
endif |
575 |
+ |
call scatter(rho_col,rho_tmp,plan_col,eam_err) |
576 |
+ |
if (eam_err /= 0 ) then |
577 |
+ |
write(errMsg,*) " Error scattering rho_col into rho" |
578 |
+ |
call handleError(RoutineName,errMesg) |
579 |
+ |
endif |
580 |
|
|
581 |
< |
subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
582 |
< |
!Arguments |
581 |
> |
rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal) |
582 |
> |
#endif |
583 |
> |
|
584 |
> |
|
585 |
> |
|
586 |
> |
!! Calculate F(rho) and derivative |
587 |
> |
do atom = 1, nlocal |
588 |
> |
me = atid(atom) |
589 |
> |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
590 |
> |
! Check to see that the density is not greater than the larges rho we have calculated |
591 |
> |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
592 |
> |
call eam_splint(n_rho_points, & |
593 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
594 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
595 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
596 |
> |
rho(atom), & ! Actual Rho |
597 |
> |
u, u1, u2) |
598 |
> |
else |
599 |
> |
! Calculate F(rho with the largest available rho value |
600 |
> |
call eam_splint(n_rho_points, & |
601 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
602 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
603 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
604 |
> |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
605 |
> |
u,u1,u2) |
606 |
> |
end if |
607 |
> |
|
608 |
> |
|
609 |
> |
frho(atom) = u |
610 |
> |
dfrhodrho(atom) = u1 |
611 |
> |
d2frhodrhodrho(atom) = u2 |
612 |
> |
pot = pot + u |
613 |
> |
|
614 |
> |
enddo |
615 |
> |
|
616 |
> |
|
617 |
> |
|
618 |
> |
#ifdef IS_MPI |
619 |
> |
!! communicate f(rho) and derivatives back into row and column arrays |
620 |
> |
call gather(frho,frho_row,plan_row, eam_err) |
621 |
> |
if (eam_err /= 0) then |
622 |
> |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
623 |
> |
endif |
624 |
> |
call gather(dfrhodrho,dfrhodrho_row,plan_row, eam_err) |
625 |
> |
if (eam_err /= 0) then |
626 |
> |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
627 |
> |
endif |
628 |
> |
call gather(frho,frho_col,plan_col, eam_err) |
629 |
> |
if (eam_err /= 0) then |
630 |
> |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
631 |
> |
endif |
632 |
> |
call gather(dfrhodrho,dfrhodrho_col,plan_col, eam_err) |
633 |
> |
if (eam_err /= 0) then |
634 |
> |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
635 |
> |
endif |
636 |
> |
|
637 |
> |
|
638 |
> |
|
639 |
> |
|
640 |
> |
|
641 |
> |
if (nmflag) then |
642 |
> |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
643 |
> |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
644 |
> |
endif |
645 |
> |
#endif |
646 |
> |
|
647 |
> |
|
648 |
> |
end subroutine calc_eam_preforce_Frho |
649 |
> |
|
650 |
> |
|
651 |
> |
|
652 |
> |
|
653 |
> |
!! Does EAM pairwise Force calculation. |
654 |
> |
subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
655 |
> |
!Arguments |
656 |
|
integer, intent(in) :: atom1, atom2 |
657 |
|
real( kind = dp ), intent(in) :: rij, r2 |
658 |
|
real( kind = dp ) :: pot |
659 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
659 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
660 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
661 |
|
logical, intent(in) :: do_pot, do_stress |
662 |
+ |
|
663 |
+ |
real( kind = dp ) :: drdx,drdy,drdz |
664 |
+ |
real( kind = dp ) :: d2 |
665 |
+ |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
666 |
+ |
real( kind = dp ) :: rha,drha,d2rha, dpha |
667 |
+ |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
668 |
+ |
real( kind = dp ) :: dudr |
669 |
+ |
real( kind = dp ) :: rci,rcj |
670 |
+ |
real( kind = dp ) :: drhoidr,drhojdr |
671 |
+ |
real( kind = dp ) :: d2rhoidrdr |
672 |
+ |
real( kind = dp ) :: d2rhojdrdr |
673 |
+ |
real( kind = dp ) :: Fx,Fy,Fz |
674 |
+ |
real( kind = dp ) :: r,d2pha,phb,d2phb |
675 |
|
|
676 |
+ |
integer :: id1,id2 |
677 |
+ |
integer :: mytype_atom1 |
678 |
+ |
integer :: mytype_atom2 |
679 |
+ |
|
680 |
|
!Local Variables |
681 |
|
|
682 |
+ |
! write(*,*) "Frho: ", Frho(atom1) |
683 |
|
|
684 |
+ |
phab = 0.0E0_DP |
685 |
+ |
dvpdr = 0.0E0_DP |
686 |
+ |
d2vpdrdr = 0.0E0_DP |
687 |
+ |
|
688 |
|
if (rij .lt. EAM_rcut) then |
689 |
+ |
#ifdef IS_MPI |
690 |
+ |
!!!!! FIX ME |
691 |
+ |
mytype_atom1 = atid_row(atom1) |
692 |
+ |
#else |
693 |
+ |
mytype_atom1 = atid(atom1) |
694 |
+ |
#endif |
695 |
+ |
|
696 |
+ |
drdx = d(1)/rij |
697 |
+ |
drdy = d(2)/rij |
698 |
+ |
drdz = d(3)/rij |
699 |
+ |
|
700 |
|
|
701 |
< |
r = dsqrt(rijsq) |
702 |
< |
efr(1,j) = -rxij |
703 |
< |
efr(2,j) = -ryij |
704 |
< |
efr(3,j) = -rzij |
701 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
702 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
703 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
704 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
705 |
> |
rij, rha,drha,d2rha) |
706 |
|
|
707 |
+ |
!! Calculate Phi(r) for atom1. |
708 |
+ |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
709 |
+ |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
710 |
+ |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
711 |
+ |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
712 |
+ |
rij, pha,dpha,d2pha) |
713 |
|
|
714 |
< |
call calc_eam_rho(r, rha, drha, d2rha, atype1) |
715 |
< |
call calc_eam_phi(r, pha, dpha, d2pha, atype1) |
716 |
< |
rci = eam_rcut(eam_atype_map(atype1)) |
717 |
< |
#ifdef MPI |
718 |
< |
atype2 = ident_col(j) |
714 |
> |
|
715 |
> |
! get cutoff for atom 1 |
716 |
> |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
717 |
> |
#ifdef IS_MPI |
718 |
> |
mytype_atom2 = atid_col(atom2) |
719 |
|
#else |
720 |
< |
atype2 = ident(j) |
720 |
> |
mytype_atom2 = atid(atom2) |
721 |
|
#endif |
722 |
|
|
723 |
< |
call calc_eam_rho(r, rhb, drhb, d2rhb, atype2) |
724 |
< |
call calc_eam_phi(r, phb, dphb, d2phb, atype2) |
725 |
< |
rcj = eam_rcut(eam_atype_map(atype2)) |
723 |
> |
! Calculate rho,drho and d2rho for atom1 |
724 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
725 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
726 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
727 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
728 |
> |
rij, rhb,drhb,d2rhb) |
729 |
|
|
730 |
< |
phab = 0.0E0_DP |
731 |
< |
dvpdr = 0.0E0_DP |
732 |
< |
d2vpdrdr = 0.0E0_DP |
730 |
> |
!! Calculate Phi(r) for atom2. |
731 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
732 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
733 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
734 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
735 |
> |
rij, phb,dphb,d2phb) |
736 |
|
|
737 |
< |
if (r.lt.rci) then |
737 |
> |
|
738 |
> |
! get type specific cutoff for atom 2 |
739 |
> |
rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut |
740 |
> |
|
741 |
> |
|
742 |
> |
|
743 |
> |
if (rij.lt.rci) then |
744 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
745 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
746 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
749 |
|
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
750 |
|
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
751 |
|
endif |
752 |
+ |
|
753 |
|
|
754 |
< |
|
303 |
< |
if (r.lt.rcj) then |
754 |
> |
if (rij.lt.rcj) then |
755 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
756 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
757 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
760 |
|
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
761 |
|
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
762 |
|
endif |
763 |
< |
|
313 |
< |
|
314 |
< |
#ifdef MPI |
315 |
< |
|
316 |
< |
e_row(i) = e_row(i) + phab*0.5 |
317 |
< |
e_col(i) = e_col(i) + phab*0.5 |
318 |
< |
#else |
319 |
< |
if (do_pot) pot = pot + phab |
320 |
< |
#endif |
321 |
< |
|
763 |
> |
|
764 |
|
drhoidr = drha |
765 |
|
drhojdr = drhb |
766 |
|
|
767 |
|
d2rhoidrdr = d2rha |
768 |
|
d2rhojdrdr = d2rhb |
769 |
< |
#ifdef MPI |
770 |
< |
dudr = drhojdr*dfrhodrho_row(i)+drhoidr*dfrhodrho_col(j) & |
769 |
> |
|
770 |
> |
|
771 |
> |
#ifdef IS_MPI |
772 |
> |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
773 |
|
+ dvpdr |
774 |
|
|
331 |
– |
if (nmflag) then |
332 |
– |
d2 = d2vpdrdr + & |
333 |
– |
d2rhoidrdr*dfrhodrho_col(j) + & |
334 |
– |
d2rhojdrdr*dfrhodrho_row(i) + & |
335 |
– |
drhoidr*drhoidr*d2frhodrhodrho_col(j) + & |
336 |
– |
drhojdr*drhojdr*d2frhodrhodrho_row(i) |
337 |
– |
endif |
775 |
|
#else |
776 |
< |
dudr = drhojdr*dfrhodrho(i)+drhoidr*dfrhodrho(j) & |
776 |
> |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
777 |
|
+ dvpdr |
778 |
< |
|
342 |
< |
d2 = d2vpdrdr + & |
343 |
< |
d2rhoidrdr*dfrhodrho(j) + & |
344 |
< |
d2rhojdrdr*dfrhodrho(i) + & |
345 |
< |
drhoidr*drhoidr*d2frhodrhodrho(j) + & |
346 |
< |
drhojdr*drhojdr*d2frhodrhodrho(i) |
778 |
> |
! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2) |
779 |
|
#endif |
780 |
|
|
781 |
+ |
fx = dudr * drdx |
782 |
+ |
fy = dudr * drdy |
783 |
+ |
fz = dudr * drdz |
784 |
|
|
350 |
– |
do dim = 1, 3 |
785 |
|
|
786 |
< |
drdx1 = efr(dim,j) / r |
787 |
< |
ftmp = dudr * drdx1 |
786 |
> |
#ifdef IS_MPI |
787 |
> |
if (do_pot) then |
788 |
> |
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
789 |
> |
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
790 |
> |
end if |
791 |
|
|
792 |
< |
#ifdef MPI |
793 |
< |
f_col(dim,j) = f_col(dim,j) - ftmp |
794 |
< |
f_row(dim,i) = f_row(dim,i) + ftmp |
792 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
793 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
794 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
795 |
> |
|
796 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
797 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
798 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
799 |
|
#else |
359 |
– |
f(dim,j) = f(dim,j) - ftmp |
360 |
– |
f(dim,i) = f(dim,i) + ftmp |
361 |
– |
#endif |
800 |
|
|
801 |
< |
if (nmflag) then |
802 |
< |
idim = 3 * (i-1) + dim |
803 |
< |
jdim = 3 * (j-1) + dim |
801 |
> |
if(do_pot) then |
802 |
> |
pot = pot + phab |
803 |
> |
end if |
804 |
|
|
805 |
< |
do dim2 = 1, 3 |
805 |
> |
f(1,atom1) = f(1,atom1) + fx |
806 |
> |
f(2,atom1) = f(2,atom1) + fy |
807 |
> |
f(3,atom1) = f(3,atom1) + fz |
808 |
> |
|
809 |
> |
f(1,atom2) = f(1,atom2) - fx |
810 |
> |
f(2,atom2) = f(2,atom2) - fy |
811 |
> |
f(3,atom2) = f(3,atom2) - fz |
812 |
> |
#endif |
813 |
> |
|
814 |
> |
if (nmflag) then |
815 |
|
|
816 |
< |
kt1 = d2 * efr(dim,j) * efr(dim2,j)/r/r |
817 |
< |
kt2 = - dudr * efr(dim,j) * efr(dim2,j)/r/r/r |
816 |
> |
drhoidr = drha |
817 |
> |
drhojdr = drhb |
818 |
> |
d2rhoidrdr = d2rha |
819 |
> |
d2rhojdrdr = d2rhb |
820 |
|
|
821 |
< |
if (dim.eq.dim2) then |
822 |
< |
kt3 = dudr / r |
823 |
< |
else |
824 |
< |
kt3 = 0.0E0_DP |
825 |
< |
endif |
821 |
> |
#ifdef IS_MPI |
822 |
> |
d2 = d2vpdrdr + & |
823 |
> |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
824 |
> |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
825 |
> |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
826 |
> |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
827 |
> |
|
828 |
> |
#else |
829 |
|
|
830 |
< |
! The factor of 2 below is to compensate for |
831 |
< |
! overcounting. |
832 |
< |
! Mass weighting is done separately... |
830 |
> |
d2 = d2vpdrdr + & |
831 |
> |
d2rhoidrdr*dfrhodrho(atom2) + & |
832 |
> |
d2rhojdrdr*dfrhodrho(atom1) + & |
833 |
> |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
834 |
> |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
835 |
> |
#endif |
836 |
> |
end if |
837 |
|
|
382 |
– |
ktmp = (kt1+kt2+kt3)/2.0E0_DP |
383 |
– |
idim2 = 3 * (i-1) + dim2 |
384 |
– |
jdim2 = 3 * (j-1) + dim2 |
838 |
|
|
839 |
< |
d(idim, idim2) = d(idim,idim2) + ktmp |
840 |
< |
d(idim2, idim) = d(idim2,idim) + ktmp |
841 |
< |
|
842 |
< |
d(idim, jdim2) = d(idim,jdim2) - ktmp |
843 |
< |
d(idim2, jdim) = d(idim2,jdim) - ktmp |
844 |
< |
|
845 |
< |
d(jdim, idim2) = d(jdim,idim2) - ktmp |
846 |
< |
d(jdim2, idim) = d(jdim2,idim) - ktmp |
847 |
< |
|
848 |
< |
d(jdim, jdim2) = d(jdim,jdim2) + ktmp |
849 |
< |
d(jdim2, jdim) = d(jdim2,jdim) + ktmp |
850 |
< |
|
851 |
< |
enddo |
399 |
< |
endif |
400 |
< |
enddo |
401 |
< |
|
402 |
< |
endif |
403 |
< |
enddo |
404 |
< |
endif |
405 |
< |
|
406 |
< |
enddo |
839 |
> |
|
840 |
> |
|
841 |
> |
if (do_stress) then |
842 |
> |
|
843 |
> |
#ifdef IS_MPI |
844 |
> |
id1 = tagRow(atom1) |
845 |
> |
id2 = tagColumn(atom2) |
846 |
> |
#else |
847 |
> |
id1 = atom1 |
848 |
> |
id2 = atom2 |
849 |
> |
#endif |
850 |
> |
|
851 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
852 |
|
|
853 |
+ |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
854 |
+ |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
855 |
+ |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
856 |
+ |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
857 |
+ |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
858 |
+ |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
859 |
+ |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
860 |
+ |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
861 |
+ |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
862 |
|
|
863 |
+ |
virial_Temp = virial_Temp + & |
864 |
+ |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
865 |
|
|
866 |
+ |
endif |
867 |
+ |
endif |
868 |
+ |
endif |
869 |
|
|
870 |
< |
end subroutine calc_eam_pair |
870 |
> |
|
871 |
> |
end subroutine do_eam_pair |
872 |
|
|
413 |
– |
subroutine calc_eam_rho(r, rho, drho, d2rho, atype) |
873 |
|
|
874 |
< |
! include 'headers/sizes.h' |
874 |
> |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
875 |
|
|
876 |
+ |
integer :: atype, nx, j |
877 |
+ |
real( kind = DP ), dimension(:) :: xa |
878 |
+ |
real( kind = DP ), dimension(:) :: ya |
879 |
+ |
real( kind = DP ), dimension(:) :: yppa |
880 |
+ |
real( kind = DP ) :: x, y |
881 |
+ |
real( kind = DP ) :: dy, d2y |
882 |
+ |
real( kind = DP ) :: del, h, a, b, c, d |
883 |
+ |
integer :: pp_arraySize |
884 |
|
|
885 |
< |
integer atype, etype, number_r |
886 |
< |
real( kind = DP ) :: r, rho, drho, d2rho |
887 |
< |
integer :: i |
885 |
> |
|
886 |
> |
! this spline code assumes that the x points are equally spaced |
887 |
> |
! do not attempt to use this code if they are not. |
888 |
> |
|
889 |
> |
|
890 |
> |
! find the closest point with a value below our own: |
891 |
> |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
892 |
|
|
893 |
+ |
! check to make sure we're inside the spline range: |
894 |
+ |
if ((j.gt.nx).or.(j.lt.1)) then |
895 |
+ |
write(errMSG,*) "EAM_splint: x is outside bounds of spline" |
896 |
+ |
call handleError(routineName,errMSG) |
897 |
+ |
endif |
898 |
+ |
! check to make sure we haven't screwed up the calculation of j: |
899 |
+ |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
900 |
+ |
if (j.ne.nx) then |
901 |
+ |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
902 |
+ |
call handleError(routineName,errMSG) |
903 |
+ |
endif |
904 |
+ |
endif |
905 |
|
|
906 |
< |
etype = eam_atype_map(atype) |
906 |
> |
del = xa(j+1) - x |
907 |
> |
h = xa(j+1) - xa(j) |
908 |
> |
|
909 |
> |
a = del / h |
910 |
> |
b = 1.0E0_DP - a |
911 |
> |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
912 |
> |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
913 |
> |
|
914 |
> |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
915 |
> |
|
916 |
> |
dy = (ya(j+1)-ya(j))/h & |
917 |
> |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
918 |
> |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
919 |
> |
|
920 |
> |
|
921 |
> |
d2y = a*yppa(j) + b*yppa(j+1) |
922 |
> |
|
923 |
|
|
924 |
< |
if (r.lt.eam_rcut(etype)) then |
426 |
< |
number_r = eam_nr(etype) |
427 |
< |
call eam_splint(etype, number_r, eam_rvals, eam_rho_r, & |
428 |
< |
eam_rho_r_pp, r, rho, drho, d2rho) |
429 |
< |
else |
430 |
< |
rho = 0.0E0_DP |
431 |
< |
drho = 0.0E0_DP |
432 |
< |
d2rho = 0.0E0_DP |
433 |
< |
endif |
924 |
> |
end subroutine eam_splint |
925 |
|
|
435 |
– |
return |
436 |
– |
end subroutine calc_eam_rho |
926 |
|
|
927 |
< |
subroutine calc_eam_frho(dens, u, u1, u2, atype) |
927 |
> |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
928 |
|
|
440 |
– |
! include 'headers/sizes.h' |
929 |
|
|
930 |
< |
integer atype, etype, number_rho |
931 |
< |
real( kind = DP ) :: dens, u, u1, u2 |
932 |
< |
real( kind = DP ) :: rho_vals |
930 |
> |
! yp1 and ypn are the first derivatives of y at the two endpoints |
931 |
> |
! if boundary is 'L' the lower derivative is used |
932 |
> |
! if boundary is 'U' the upper derivative is used |
933 |
> |
! if boundary is 'B' then both derivatives are used |
934 |
> |
! if boundary is anything else, then both derivatives are assumed to be 0 |
935 |
> |
|
936 |
> |
integer :: nx, i, k, max_array_size |
937 |
> |
|
938 |
> |
real( kind = DP ), dimension(:) :: xa |
939 |
> |
real( kind = DP ), dimension(:) :: ya |
940 |
> |
real( kind = DP ), dimension(:) :: yppa |
941 |
> |
real( kind = DP ), dimension(size(xa)) :: u |
942 |
> |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
943 |
> |
character(len=*) :: boundary |
944 |
> |
|
945 |
> |
! make sure the sizes match |
946 |
> |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
947 |
> |
call handleWarning("EAM_SPLINE","Array size mismatch") |
948 |
> |
end if |
949 |
|
|
950 |
< |
etype = eam_atype_map(atype) |
951 |
< |
number_rho = eam_nrho(etype) |
952 |
< |
if (dens.lt.eam_rhovals(number_rho, etype)) then |
953 |
< |
call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
954 |
< |
eam_f_rho_pp, dens, u, u1, u2) |
955 |
< |
else |
956 |
< |
rho_vals = eam_rhovals(number_rho,etype) |
957 |
< |
call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
958 |
< |
eam_f_rho_pp, rho_vals, u, u1, u2) |
959 |
< |
endif |
950 |
> |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
951 |
> |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
952 |
> |
yppa(1) = -0.5E0_DP |
953 |
> |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
954 |
> |
ya(1))/(xa(2)-xa(1))-yp1) |
955 |
> |
else |
956 |
> |
yppa(1) = 0.0E0_DP |
957 |
> |
u(1) = 0.0E0_DP |
958 |
> |
endif |
959 |
> |
|
960 |
> |
do i = 2, nx - 1 |
961 |
> |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
962 |
> |
p = sig * yppa(i-1) + 2.0E0_DP |
963 |
> |
yppa(i) = (sig - 1.0E0_DP) / p |
964 |
> |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
965 |
> |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
966 |
> |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
967 |
> |
enddo |
968 |
> |
|
969 |
> |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
970 |
> |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
971 |
> |
qn = 0.5E0_DP |
972 |
> |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
973 |
> |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
974 |
> |
else |
975 |
> |
qn = 0.0E0_DP |
976 |
> |
un = 0.0E0_DP |
977 |
> |
endif |
978 |
|
|
979 |
< |
return |
980 |
< |
end subroutine calc_eam_frho |
979 |
> |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
980 |
> |
|
981 |
> |
do k = nx-1, 1, -1 |
982 |
> |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
983 |
> |
enddo |
984 |
|
|
985 |
< |
subroutine calc_eam_phi(r, phi, dphi, d2phi, atype) |
985 |
> |
end subroutine eam_spline |
986 |
|
|
987 |
|
|
988 |
|
|
989 |
|
|
990 |
< |
integer atype, etype, number_r |
466 |
< |
real( kind = DP ) :: r, phi, dphi, d2phi |
467 |
< |
|
468 |
< |
etype = eam_atype_map(atype) |
469 |
< |
|
470 |
< |
if (r.lt.eam_rcut(etype)) then |
471 |
< |
number_r = eam_nr(etype) |
472 |
< |
call eam_splint(etype, number_r, eam_rvals, eam_phi_r, & |
473 |
< |
eam_phi_r_pp, r, phi, dphi, d2phi) |
474 |
< |
else |
475 |
< |
phi = 0.0E0_DP |
476 |
< |
dphi = 0.0E0_DP |
477 |
< |
d2phi = 0.0E0_DP |
478 |
< |
endif |
479 |
< |
|
480 |
< |
return |
481 |
< |
end subroutine calc_eam_phi |
482 |
< |
|
483 |
< |
|
484 |
< |
subroutine eam_splint(atype, nx, xa, ya, yppa, x, y, dy, d2y) |
485 |
< |
|
486 |
< |
! include 'headers/sizes.h' |
487 |
< |
|
488 |
< |
real( kind = DP ), dimension(:,:) :: xa |
489 |
< |
real( kind = DP ), dimension(:,:) :: ya |
490 |
< |
real( kind = DP ), dimension(:,:) :: yppa |
491 |
< |
real( kind = DP ) :: x, y, dy, d2y |
492 |
< |
real( kind = DP ) :: del, h, a, b, c, d |
493 |
< |
|
494 |
< |
|
495 |
< |
integer atype, nx, j |
496 |
< |
|
497 |
< |
|
498 |
< |
! this spline code assumes that the x points are equally spaced |
499 |
< |
! do not attempt to use this code if they are not. |
500 |
< |
|
501 |
< |
|
502 |
< |
! find the closest point with a value below our own: |
503 |
< |
j = FLOOR(dble(nx-1) * (x - xa(1,atype)) / (xa(nx,atype) - xa(1,atype))) + 1 |
504 |
< |
|
505 |
< |
! check to make sure we're inside the spline range: |
506 |
< |
if ((j.gt.nx).or.(j.lt.1)) call error('eam_splint', & |
507 |
< |
'x is outside bounds of spline') |
508 |
< |
|
509 |
< |
! check to make sure we haven't screwed up the calculation of j: |
510 |
< |
if ((x.lt.xa(j,atype)).or.(x.gt.xa(j+1,atype))) then |
511 |
< |
if (j.ne.nx) then |
512 |
< |
call error('eam_splint', & |
513 |
< |
'x is outside bounding range') |
514 |
< |
endif |
515 |
< |
endif |
516 |
< |
|
517 |
< |
del = xa(j+1,atype) - x |
518 |
< |
h = xa(j+1,atype) - xa(j,atype) |
519 |
< |
|
520 |
< |
a = del / h |
521 |
< |
b = 1.0E0_DP - a |
522 |
< |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
523 |
< |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
524 |
< |
|
525 |
< |
y = a*ya(j,atype) + b*ya(j+1,atype) + c*yppa(j,atype) + d*yppa(j+1,atype) |
526 |
< |
|
527 |
< |
dy = (ya(j+1,atype)-ya(j,atype))/h & |
528 |
< |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j,atype)/6.0E0_DP & |
529 |
< |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1,atype)/6.0E0_DP |
530 |
< |
|
531 |
< |
d2y = a*yppa(j,atype) + b*yppa(j+1,atype) |
532 |
< |
|
533 |
< |
return |
534 |
< |
end subroutine eam_splint |
535 |
< |
|
536 |
< |
subroutine eam_spline(atype, nx, xa, ya, yppa, yp1, ypn, boundary) |
537 |
< |
|
538 |
< |
! include 'headers/sizes.h' |
539 |
< |
|
540 |
< |
|
541 |
< |
! yp1 and ypn are the first derivatives of y at the two endpoints |
542 |
< |
! if boundary is 'L' the lower derivative is used |
543 |
< |
! if boundary is 'U' the upper derivative is used |
544 |
< |
! if boundary is 'B' then both derivatives are used |
545 |
< |
! if boundary is anything else, then both derivatives are assumed to be 0 |
546 |
< |
|
547 |
< |
integer nx, i, k, atype, max_array_size |
548 |
< |
|
549 |
< |
real( kind = DP ), dimension(:,:) :: xa |
550 |
< |
real( kind = DP ), dimension(:,:) :: ya |
551 |
< |
real( kind = DP ), dimension(:,:) :: yppa |
552 |
< |
real( kind = DP ), allocatable, dimension(:) :: u |
553 |
< |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
554 |
< |
character boundary |
555 |
< |
|
556 |
< |
max_array_size = size(xa,1) |
557 |
< |
allocate(u(max_array_size)) |
558 |
< |
|
559 |
< |
|
560 |
< |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
561 |
< |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
562 |
< |
yppa(1, atype) = -0.5E0_DP |
563 |
< |
u(1) = (3.0E0_DP/(xa(2,atype)-xa(1,atype)))*((ya(2,atype)-& |
564 |
< |
ya(1,atype))/(xa(2,atype)-xa(1,atype))-yp1) |
565 |
< |
else |
566 |
< |
yppa(1,atype) = 0.0E0_DP |
567 |
< |
u(1) = 0.0E0_DP |
568 |
< |
endif |
569 |
< |
|
570 |
< |
do i = 2, nx - 1 |
571 |
< |
sig = (xa(i,atype) - xa(i-1,atype)) / (xa(i+1,atype) - xa(i-1,atype)) |
572 |
< |
p = sig * yppa(i-1,atype) + 2.0E0_DP |
573 |
< |
yppa(i,atype) = (sig - 1.0E0_DP) / p |
574 |
< |
u(i) = (6.0E0_DP*((ya(i+1,atype)-ya(i,atype))/(xa(i+1,atype)-xa(i,atype)) - & |
575 |
< |
(ya(i,atype)-ya(i-1,atype))/(xa(i,atype)-xa(i-1,atype)))/ & |
576 |
< |
(xa(i+1,atype)-xa(i-1,atype)) - sig * u(i-1))/p |
577 |
< |
enddo |
578 |
< |
|
579 |
< |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
580 |
< |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
581 |
< |
qn = 0.5E0_DP |
582 |
< |
un = (3.0E0_DP/(xa(nx,atype)-xa(nx-1,atype)))* & |
583 |
< |
(ypn-(ya(nx,atype)-ya(nx-1,atype))/(xa(nx,atype)-xa(nx-1,atype))) |
584 |
< |
else |
585 |
< |
qn = 0.0E0_DP |
586 |
< |
un = 0.0E0_DP |
587 |
< |
endif |
588 |
< |
|
589 |
< |
yppa(nx,atype)=(un-qn*u(nx-1))/(qn*yppa(nx-1,atype)+1.0E0_DP) |
590 |
< |
|
591 |
< |
do k = nx-1, 1, -1 |
592 |
< |
yppa(k,atype)=yppa(k,atype)*yppa(k+1,atype)+u(k) |
593 |
< |
enddo |
594 |
< |
|
595 |
< |
deallocate(u) |
596 |
< |
return |
597 |
< |
end subroutine eam_spline |
598 |
< |
|
599 |
< |
|
600 |
< |
|
601 |
< |
|
602 |
< |
end module calc_eam |
990 |
> |
end module eam |