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 |
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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 |
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|
33 |
– |
real( kind = DP ), private :: time0,time1,time2,time3 |
52 |
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|
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 |
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|
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 |
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|
60 |
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|
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 |
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|
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 |
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|
80 |
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|
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 |
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|
83 |
+ |
!! standard eam stuff |
84 |
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|
57 |
– |
#ifdef MPI |
58 |
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if (node == 0) & |
59 |
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n_eam_atypes = nfiles(trim(eam_pot_dir)//char(0)) |
85 |
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|
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 |
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|
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 |
+ |
type (EAMtype), pointer :: makeEamtype => null() |
118 |
+ |
status = 0 |
119 |
|
|
120 |
+ |
!! Assume that atypes has already been set and get the total number of types in atypes |
121 |
+ |
!! Also assume that every member of atypes is a EAM model. |
122 |
+ |
|
123 |
|
|
124 |
< |
!! get largest number of data points for any potential |
125 |
< |
#ifdef MPI |
126 |
< |
if (node == 0) then |
127 |
< |
#endif |
128 |
< |
prev_max_size = 0 |
89 |
< |
do i = 1, n_eam_atypes |
90 |
< |
call getfilename(i, eam_pot_file) |
91 |
< |
max_size = max(get_eam_sizes( & |
92 |
< |
trim(eam_pot_dir) // '/' // eam_pot_file), & |
93 |
< |
prev_max_size) |
94 |
< |
prev_max_size = max_size |
95 |
< |
end do |
96 |
< |
#ifdef MPI |
124 |
> |
! check to see if this is the first time into |
125 |
> |
if (.not.associated(EAMList%EAMParams)) then |
126 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
127 |
> |
EAMList%n_eam_types = nAtypes |
128 |
> |
allocate(EAMList%EAMParams(nAtypes)) |
129 |
|
end if |
130 |
|
|
131 |
+ |
EAMList%currentAddition = EAMList%currentAddition + 1 |
132 |
+ |
current = EAMList%currentAddition |
133 |
+ |
|
134 |
|
|
135 |
< |
call mpi_bcast(max_size,1,mpi_integer,0,mpi_comm_world,mpi_err) |
136 |
< |
#endif |
135 |
> |
call allocate_EAMType(eam_nrho,eam_nr,makeEamtype,stat=alloc_stat) |
136 |
> |
if (alloc_stat /= 0) then |
137 |
> |
status = -1 |
138 |
> |
return |
139 |
> |
end if |
140 |
> |
makeEamtype => EAMList%EAMParams(current) |
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_rcut = rcut |
151 |
> |
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
152 |
> |
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
153 |
> |
EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
154 |
|
|
155 |
< |
#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) |
155 |
> |
end subroutine newEAMtype |
156 |
|
|
114 |
– |
do j = 1, eam_nr(i) |
115 |
– |
eam_rvals(j,i) = dble(j-1)*eam_dr(i) |
116 |
– |
enddo |
157 |
|
|
118 |
– |
do j = 1, eam_nrho(i) |
119 |
– |
eam_rhovals(j,i) = dble(j-1)*eam_drho(i) |
120 |
– |
enddo |
158 |
|
|
159 |
+ |
subroutine init_EAM_FF(status) |
160 |
+ |
integer :: status |
161 |
+ |
integer :: i,j |
162 |
+ |
real(kind=dp) :: current_rcut_max |
163 |
+ |
integer :: alloc_stat |
164 |
+ |
integer :: number_r, number_rho |
165 |
+ |
|
166 |
+ |
|
167 |
+ |
|
168 |
+ |
do i = 1, EAMList%currentAddition |
169 |
+ |
|
170 |
+ |
EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = & |
171 |
+ |
real(EAMList%EAMParams(i)%eam_nr,kind=dp)* & |
172 |
+ |
EAMList%EAMParams(i)%eam_dr |
173 |
+ |
|
174 |
+ |
EAMList%EAMParams(i)%eam_rhovals(1:EAMList%EAMParams(i)%eam_nrho) = & |
175 |
+ |
real(EAMList%EAMParams(i)%eam_nrho,kind=dp)* & |
176 |
+ |
EAMList%EAMParams(i)%eam_drho |
177 |
+ |
|
178 |
|
! convert from eV to kcal / mol: |
179 |
< |
do j = 1, eam_nrho(i) |
124 |
< |
eam_F_rho(j,i) = eam_F_rho(j,i)*23.06054E0_DP |
125 |
< |
enddo |
179 |
> |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
180 |
|
|
181 |
|
! precompute the pair potential and get it into kcal / mol: |
182 |
< |
eam_phi_r(1,i) = 0.0E0_DP |
183 |
< |
do j = 2, eam_nr(i) |
184 |
< |
eam_phi_r(j,i) = (eam_Z_r(j,i)**2)/eam_rvals(j,i) |
185 |
< |
eam_phi_r(j,i) = eam_phi_r(j,i)*331.999296E0_DP |
182 |
> |
EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP |
183 |
> |
do j = 2, EAMList%EAMParams(i)%eam_nr |
184 |
> |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
185 |
> |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
186 |
|
enddo |
187 |
+ |
end do |
188 |
|
|
189 |
+ |
do i = 1, EAMList%currentAddition |
190 |
+ |
number_r = EAMList%EAMParams(i)%eam_nr |
191 |
+ |
number_rho = EAMList%EAMParams(i)%eam_nrho |
192 |
+ |
|
193 |
+ |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
194 |
+ |
EAMList%EAMParams(i)%eam_rho_r, & |
195 |
+ |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
196 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
197 |
+ |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
198 |
+ |
EAMList%EAMParams(i)%eam_Z_r, & |
199 |
+ |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
200 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
201 |
+ |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
202 |
+ |
EAMList%EAMParams(i)%eam_F_rho, & |
203 |
+ |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
204 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
205 |
+ |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
206 |
+ |
EAMList%EAMParams(i)%eam_phi_r, & |
207 |
+ |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
208 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
209 |
+ |
enddo |
210 |
+ |
|
211 |
+ |
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
212 |
+ |
!! find the smallest rcut for any eam atype |
213 |
+ |
do i = 2, EAMList%currentAddition |
214 |
+ |
current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
215 |
|
end do |
135 |
– |
#ifdef MPI |
136 |
– |
call info('INITIALIZE_EAM','NODE 0: Distributing spline arrays') |
137 |
– |
endif |
216 |
|
|
217 |
< |
call mpi_bcast(this_error,n_eam_atypes,mpi_integer,0, & |
218 |
< |
mpi_comm_world,mpi_err) |
219 |
< |
if (this_error /= 0) then |
220 |
< |
call error('INITIALIZE_EAM',"Cannot read eam files") |
221 |
< |
endif |
217 |
> |
EAM_rcut = current_rcut_max |
218 |
> |
EAM_rcut_orig = current_rcut_max |
219 |
> |
! do i = 1, EAMList%currentAddition |
220 |
> |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
221 |
> |
! end do |
222 |
|
|
145 |
– |
call mpi_bcast(eam_atype,n_eam_atypes,mpi_integer,0, & |
146 |
– |
mpi_comm_world,mpi_err) |
223 |
|
|
224 |
< |
!! distribute values to cluster...... |
225 |
< |
call mpi_bcast(eam_nr,n_eam_atypes,mpi_integer,& |
226 |
< |
0,mpi_comm_world,mpi_err) |
227 |
< |
call mpi_bcast(eam_nrho,n_eam_atypes,mpi_integer,& |
228 |
< |
0,mpi_comm_world,mpi_err) |
229 |
< |
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) |
224 |
> |
!! Allocate arrays for force calculation |
225 |
> |
call allocateEAM(alloc_stat) |
226 |
> |
if (alloc_stat /= 0 ) then |
227 |
> |
status = -1 |
228 |
> |
return |
229 |
> |
endif |
230 |
|
|
231 |
< |
!! 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) |
231 |
> |
end subroutine init_EAM_FF |
232 |
|
|
233 |
+ |
!! routine checks to see if array is allocated, deallocates array if allocated |
234 |
+ |
!! and then creates the array to the required size |
235 |
+ |
subroutine allocateEAM(status) |
236 |
+ |
integer, intent(out) :: status |
237 |
+ |
|
238 |
+ |
integer :: nlocal |
239 |
+ |
#ifdef IS_MPI |
240 |
+ |
integer :: nrow |
241 |
+ |
integer :: ncol |
242 |
|
#endif |
243 |
< |
call info('INITIALIZE_EAM', 'creating splines') |
243 |
> |
integer :: alloc_stat |
244 |
|
|
173 |
– |
do i = 1, n_eam_atypes |
174 |
– |
number_r = eam_nr(i) |
175 |
– |
number_rho = eam_nrho(i) |
245 |
|
|
246 |
< |
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 |
246 |
> |
nlocal = getNlocal() |
247 |
|
|
248 |
< |
do i = 1, n_eam_atypes |
249 |
< |
eam_atype_map(eam_atype(i)) = i |
250 |
< |
end do |
248 |
> |
#ifdef IS_MPI |
249 |
> |
nrow = getNrow(plan_row) |
250 |
> |
ncol = getNcol(plan_col) |
251 |
> |
#endif |
252 |
> |
|
253 |
> |
if (allocated(frho)) deallocate(frho) |
254 |
> |
allocate(frho(nlocal),stat=alloc_stat) |
255 |
> |
if (alloc_stat /= 0) then |
256 |
> |
status = -1 |
257 |
> |
return |
258 |
> |
end if |
259 |
> |
if (allocated(rho)) deallocate(rho) |
260 |
> |
allocate(rho(nlocal),stat=alloc_stat) |
261 |
> |
if (alloc_stat /= 0) then |
262 |
> |
status = -1 |
263 |
> |
return |
264 |
> |
end if |
265 |
|
|
266 |
+ |
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
267 |
+ |
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
268 |
+ |
if (alloc_stat /= 0) then |
269 |
+ |
status = -1 |
270 |
+ |
return |
271 |
+ |
end if |
272 |
|
|
273 |
+ |
if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho) |
274 |
+ |
allocate(d2frhodrhodrho(nlocal),stat=alloc_stat) |
275 |
+ |
if (alloc_stat /= 0) then |
276 |
+ |
status = -1 |
277 |
+ |
return |
278 |
+ |
end if |
279 |
+ |
|
280 |
+ |
#ifdef IS_MPI |
281 |
|
|
282 |
< |
call info('INITIALIZE_EAM','Done creating splines') |
282 |
> |
if (allocated(frho_row)) deallocate(frho_row) |
283 |
> |
allocate(frho_row(nrow),stat=alloc_stat) |
284 |
> |
if (alloc_stat /= 0) then |
285 |
> |
status = -1 |
286 |
> |
return |
287 |
> |
end if |
288 |
> |
if (allocated(rho_row)) deallocate(rho_row) |
289 |
> |
allocate(rho_row(nrow),stat=alloc_stat) |
290 |
> |
if (alloc_stat /= 0) then |
291 |
> |
status = -1 |
292 |
> |
return |
293 |
> |
end if |
294 |
> |
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
295 |
> |
allocate(dfrhodrho_row(nrow),stat=alloc_stat) |
296 |
> |
if (alloc_stat /= 0) then |
297 |
> |
status = -1 |
298 |
> |
return |
299 |
> |
end if |
300 |
> |
if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row) |
301 |
> |
allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat) |
302 |
> |
if (alloc_stat /= 0) then |
303 |
> |
status = -1 |
304 |
> |
return |
305 |
> |
end if |
306 |
|
|
195 |
– |
return |
196 |
– |
end subroutine initialize_eam |
307 |
|
|
308 |
+ |
! Now do column arrays |
309 |
|
|
310 |
< |
subroutine allocate_eam_atype(n_size_atype) |
311 |
< |
integer, intent(in) :: n_size_atype |
310 |
> |
if (allocated(frho_col)) deallocate(frho_col) |
311 |
> |
allocate(frho_col(ncol),stat=alloc_stat) |
312 |
> |
if (alloc_stat /= 0) then |
313 |
> |
status = -1 |
314 |
> |
return |
315 |
> |
end if |
316 |
> |
if (allocated(rho_col)) deallocate(rho_col) |
317 |
> |
allocate(rho_col(ncol),stat=alloc_stat) |
318 |
> |
if (alloc_stat /= 0) then |
319 |
> |
status = -1 |
320 |
> |
return |
321 |
> |
end if |
322 |
> |
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
323 |
> |
allocate(dfrhodrho_col(ncol),stat=alloc_stat) |
324 |
> |
if (alloc_stat /= 0) then |
325 |
> |
status = -1 |
326 |
> |
return |
327 |
> |
end if |
328 |
> |
if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col) |
329 |
> |
allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat) |
330 |
> |
if (alloc_stat /= 0) then |
331 |
> |
status = -1 |
332 |
> |
return |
333 |
> |
end if |
334 |
> |
|
335 |
> |
#endif |
336 |
|
|
337 |
< |
allocate(eam_atype(n_size_atype)) |
203 |
< |
allocate(eam_drho(n_size_atype)) |
204 |
< |
allocate(eam_dr(n_size_atype)) |
205 |
< |
allocate(eam_nr(n_size_atype)) |
206 |
< |
allocate(eam_nrho(n_size_atype)) |
207 |
< |
allocate(eam_lattice(n_size_atype)) |
208 |
< |
allocate(eam_rcut(n_size_atype)) |
337 |
> |
end subroutine allocateEAM |
338 |
|
|
339 |
< |
end subroutine allocate_eam_atype |
339 |
> |
subroutine setCutoffEAM(rcut, status) |
340 |
> |
real(kind=dp) :: rcut |
341 |
> |
integer :: status |
342 |
|
|
343 |
< |
subroutine allocate_eam_module(n_size_atype,n_eam_points) |
344 |
< |
integer, intent(in) :: n_eam_points |
345 |
< |
integer, intent(in) :: n_size_atype |
343 |
> |
if (rcut < EAM_rcut) then |
344 |
> |
EAM_rcut = rcut |
345 |
> |
endif |
346 |
|
|
216 |
– |
allocate(eam_rvals(n_eam_points,n_size_atype)) |
217 |
– |
allocate(eam_rhovals(n_eam_points,n_size_atype)) |
218 |
– |
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)) |
347 |
|
|
348 |
< |
end subroutine allocate_eam_module |
348 |
> |
end subroutine setCutoffEAM |
349 |
|
|
229 |
– |
subroutine deallocate_eam_module() |
350 |
|
|
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) |
351 |
|
|
352 |
< |
end subroutine deallocate_eam_module |
352 |
> |
subroutine clean_EAM() |
353 |
|
|
354 |
+ |
! clean non-IS_MPI first |
355 |
+ |
frho = 0.0_dp |
356 |
+ |
rho = 0.0_dp |
357 |
+ |
dfrhodrho = 0.0_dp |
358 |
+ |
! clean MPI if needed |
359 |
+ |
#ifdef IS_MPI |
360 |
+ |
frho_row = 0.0_dp |
361 |
+ |
frho_col = 0.0_dp |
362 |
+ |
rho_row = 0.0_dp |
363 |
+ |
rho_col = 0.0_dp |
364 |
+ |
dfrhodrho_row = 0.0_dp |
365 |
+ |
dfrhodrho_col = 0.0_dp |
366 |
+ |
#endif |
367 |
+ |
end subroutine clean_EAM |
368 |
|
|
369 |
< |
subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
370 |
< |
!Arguments |
369 |
> |
|
370 |
> |
|
371 |
> |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
372 |
> |
integer, intent(in) :: eam_n_rho |
373 |
> |
integer, intent(in) :: eam_n_r |
374 |
> |
type (EAMType), pointer :: thisEAMType |
375 |
> |
integer, optional :: stat |
376 |
> |
integer :: alloc_stat |
377 |
> |
|
378 |
> |
|
379 |
> |
|
380 |
> |
if (present(stat)) stat = 0 |
381 |
> |
|
382 |
> |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
383 |
> |
if (alloc_stat /= 0 ) then |
384 |
> |
if (present(stat)) stat = -1 |
385 |
> |
return |
386 |
> |
end if |
387 |
> |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
388 |
> |
if (alloc_stat /= 0 ) then |
389 |
> |
if (present(stat)) stat = -1 |
390 |
> |
return |
391 |
> |
end if |
392 |
> |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
393 |
> |
if (alloc_stat /= 0 ) then |
394 |
> |
if (present(stat)) stat = -1 |
395 |
> |
return |
396 |
> |
end if |
397 |
> |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
398 |
> |
if (alloc_stat /= 0 ) then |
399 |
> |
if (present(stat)) stat = -1 |
400 |
> |
return |
401 |
> |
end if |
402 |
> |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
403 |
> |
if (alloc_stat /= 0 ) then |
404 |
> |
if (present(stat)) stat = -1 |
405 |
> |
return |
406 |
> |
end if |
407 |
> |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
408 |
> |
if (alloc_stat /= 0 ) then |
409 |
> |
if (present(stat)) stat = -1 |
410 |
> |
return |
411 |
> |
end if |
412 |
> |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
413 |
> |
if (alloc_stat /= 0 ) then |
414 |
> |
if (present(stat)) stat = -1 |
415 |
> |
return |
416 |
> |
end if |
417 |
> |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
418 |
> |
if (alloc_stat /= 0 ) then |
419 |
> |
if (present(stat)) stat = -1 |
420 |
> |
return |
421 |
> |
end if |
422 |
> |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
423 |
> |
if (alloc_stat /= 0 ) then |
424 |
> |
if (present(stat)) stat = -1 |
425 |
> |
return |
426 |
> |
end if |
427 |
> |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
428 |
> |
if (alloc_stat /= 0 ) then |
429 |
> |
if (present(stat)) stat = -1 |
430 |
> |
return |
431 |
> |
end if |
432 |
> |
|
433 |
> |
|
434 |
> |
end subroutine allocate_EAMType |
435 |
> |
|
436 |
> |
|
437 |
> |
subroutine deallocate_EAMType(thisEAMType) |
438 |
> |
type (EAMtype), pointer :: thisEAMType |
439 |
> |
|
440 |
> |
! free Arrays in reverse order of allocation... |
441 |
> |
deallocate(thisEAMType%eam_phi_r_pp) |
442 |
> |
deallocate(thisEAMType%eam_rho_r_pp) |
443 |
> |
deallocate(thisEAMType%eam_Z_r_pp) |
444 |
> |
deallocate(thisEAMType%eam_F_rho_pp) |
445 |
> |
deallocate(thisEAMType%eam_phi_r) |
446 |
> |
deallocate(thisEAMType%eam_rho_r) |
447 |
> |
deallocate(thisEAMType%eam_Z_r) |
448 |
> |
deallocate(thisEAMType%eam_F_rho) |
449 |
> |
deallocate(thisEAMType%eam_rhovals) |
450 |
> |
deallocate(thisEAMType%eam_rvals) |
451 |
> |
|
452 |
> |
end subroutine deallocate_EAMType |
453 |
> |
|
454 |
> |
!! Calculates rho_r |
455 |
> |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
456 |
> |
integer :: atom1,atom2 |
457 |
> |
real(kind = dp), dimension(3) :: d |
458 |
> |
real(kind = dp), intent(inout) :: r |
459 |
> |
real(kind = dp), intent(inout) :: rijsq |
460 |
> |
! value of electron density rho do to atom i at atom j |
461 |
> |
real(kind = dp) :: rho_i_at_j |
462 |
> |
! value of electron density rho do to atom j at atom i |
463 |
> |
real(kind = dp) :: rho_j_at_i |
464 |
> |
|
465 |
> |
! we don't use the derivatives, dummy variables |
466 |
> |
real( kind = dp) :: drho,d2rho |
467 |
> |
integer :: eam_err |
468 |
> |
|
469 |
> |
integer :: myid_atom1 |
470 |
> |
integer :: myid_atom2 |
471 |
> |
|
472 |
> |
! check to see if we need to be cleaned at the start of a force loop |
473 |
> |
if (cleanme) call clean_EAM |
474 |
> |
cleanme = .false. |
475 |
> |
|
476 |
> |
|
477 |
> |
#ifdef IS_MPI |
478 |
> |
myid_atom1 = atid_Row(atom1) |
479 |
> |
myid_atom2 = atid_Col(atom2) |
480 |
> |
#else |
481 |
> |
myid_atom1 = atid(atom1) |
482 |
> |
myid_atom2 = atid(atom2) |
483 |
> |
#endif |
484 |
> |
|
485 |
> |
if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then |
486 |
> |
|
487 |
> |
|
488 |
> |
|
489 |
> |
call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, & |
490 |
> |
EAMList%EAMParams(myid_atom1)%eam_rvals, & |
491 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r, & |
492 |
> |
EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, & |
493 |
> |
r, rho_i_at_j,drho,d2rho) |
494 |
> |
|
495 |
> |
|
496 |
> |
|
497 |
> |
#ifdef IS_MPI |
498 |
> |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
499 |
> |
#else |
500 |
> |
rho(atom2) = rho(atom2) + rho_i_at_j |
501 |
> |
#endif |
502 |
> |
endif |
503 |
> |
|
504 |
> |
if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then |
505 |
> |
call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, & |
506 |
> |
EAMList%EAMParams(myid_atom2)%eam_rvals, & |
507 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r, & |
508 |
> |
EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, & |
509 |
> |
r, rho_j_at_i,drho,d2rho) |
510 |
> |
|
511 |
> |
|
512 |
> |
|
513 |
> |
|
514 |
> |
#ifdef IS_MPI |
515 |
> |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
516 |
> |
#else |
517 |
> |
rho(atom1) = rho(atom1) + rho_j_at_i |
518 |
> |
#endif |
519 |
> |
endif |
520 |
> |
|
521 |
> |
end subroutine calc_eam_prepair_rho |
522 |
> |
|
523 |
> |
|
524 |
> |
|
525 |
> |
|
526 |
> |
!! Calculate the functional F(rho) for all local atoms |
527 |
> |
subroutine calc_eam_preforce_Frho(nlocal,pot) |
528 |
> |
integer :: nlocal |
529 |
> |
real(kind=dp) :: pot |
530 |
> |
integer :: i,j |
531 |
> |
integer :: atom |
532 |
> |
real(kind=dp) :: U,U1,U2 |
533 |
> |
integer :: atype1 |
534 |
> |
integer :: me |
535 |
> |
integer :: n_rho_points |
536 |
> |
! reset clean forces to be true at top of calc rho. |
537 |
> |
cleanme = .true. |
538 |
> |
|
539 |
> |
!! Scatter the electron density from pre-pair calculation back to local atoms |
540 |
> |
#ifdef IS_MPI |
541 |
> |
call scatter(rho_row,rho,plan_row,eam_err) |
542 |
> |
if (eam_err /= 0 ) then |
543 |
> |
write(errMsg,*) " Error scattering rho_row into rho" |
544 |
> |
call handleError(RoutineName,errMesg) |
545 |
> |
endif |
546 |
> |
call scatter(rho_col,rho,plan_col,eam_err) |
547 |
> |
if (eam_err /= 0 ) then |
548 |
> |
write(errMsg,*) " Error scattering rho_col into rho" |
549 |
> |
call handleError(RoutineName,errMesg) |
550 |
> |
endif |
551 |
> |
#endif |
552 |
> |
|
553 |
> |
|
554 |
> |
!! Calculate F(rho) and derivative |
555 |
> |
do atom = 1, nlocal |
556 |
> |
me = atid(atom) |
557 |
> |
n_rho_points = EAMList%EAMParams(me)%eam_nrho |
558 |
> |
! Check to see that the density is not greater than the larges rho we have calculated |
559 |
> |
if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then |
560 |
> |
call eam_splint(n_rho_points, & |
561 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
562 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
563 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
564 |
> |
rho(atom), & ! Actual Rho |
565 |
> |
u, u1, u2) |
566 |
> |
else |
567 |
> |
! Calculate F(rho with the largest available rho value |
568 |
> |
call eam_splint(n_rho_points, & |
569 |
> |
EAMList%EAMParams(me)%eam_rhovals, & |
570 |
> |
EAMList%EAMParams(me)%eam_f_rho, & |
571 |
> |
EAMList%EAMParams(me)%eam_f_rho_pp, & |
572 |
> |
EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho |
573 |
> |
u,u1,u2) |
574 |
> |
end if |
575 |
> |
|
576 |
> |
|
577 |
> |
frho(i) = u |
578 |
> |
dfrhodrho(i) = u1 |
579 |
> |
d2frhodrhodrho(i) = u2 |
580 |
> |
pot = pot + u |
581 |
> |
enddo |
582 |
> |
|
583 |
> |
|
584 |
> |
|
585 |
> |
#ifdef IS_MPI |
586 |
> |
!! communicate f(rho) and derivatives back into row and column arrays |
587 |
> |
call gather(frho,frho_row,plan_row, eam_err) |
588 |
> |
if (eam_err /= 0) then |
589 |
> |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
590 |
> |
endif |
591 |
> |
call gather(dfrhodrho,dfrhodrho_row,plan_row, eam_err) |
592 |
> |
if (eam_err /= 0) then |
593 |
> |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
594 |
> |
endif |
595 |
> |
call gather(frho,frho_col,plan_col, eam_err) |
596 |
> |
if (eam_err /= 0) then |
597 |
> |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
598 |
> |
endif |
599 |
> |
call gather(dfrhodrho,dfrhodrho_col,plan_col, eam_err) |
600 |
> |
if (eam_err /= 0) then |
601 |
> |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
602 |
> |
endif |
603 |
> |
|
604 |
> |
|
605 |
> |
|
606 |
> |
|
607 |
> |
|
608 |
> |
if (nmflag) then |
609 |
> |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
610 |
> |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
611 |
> |
endif |
612 |
> |
#endif |
613 |
> |
|
614 |
> |
end subroutine calc_eam_preforce_Frho |
615 |
> |
|
616 |
> |
|
617 |
> |
|
618 |
> |
|
619 |
> |
!! Does EAM pairwise Force calculation. |
620 |
> |
subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
621 |
> |
!Arguments |
622 |
|
integer, intent(in) :: atom1, atom2 |
623 |
|
real( kind = dp ), intent(in) :: rij, r2 |
624 |
|
real( kind = dp ) :: pot |
625 |
|
real( kind = dp ), dimension(3,getNlocal()) :: f |
626 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
627 |
|
logical, intent(in) :: do_pot, do_stress |
628 |
+ |
|
629 |
+ |
real( kind = dp ) :: drdx,drdy,drdz |
630 |
+ |
real( kind = dp ) :: d2 |
631 |
+ |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
632 |
+ |
real( kind = dp ) :: rha,drha,d2rha, dpha |
633 |
+ |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
634 |
+ |
real( kind = dp ) :: dudr |
635 |
+ |
real( kind = dp ) :: rci,rcj |
636 |
+ |
real( kind = dp ) :: drhoidr,drhojdr |
637 |
+ |
real( kind = dp ) :: d2rhoidrdr |
638 |
+ |
real( kind = dp ) :: d2rhojdrdr |
639 |
+ |
real( kind = dp ) :: Fx,Fy,Fz |
640 |
+ |
real( kind = dp ) :: r,d2pha,phb,d2phb |
641 |
|
|
642 |
+ |
integer :: id1,id2 |
643 |
+ |
integer :: mytype_atom1 |
644 |
+ |
integer :: mytype_atom2 |
645 |
+ |
|
646 |
+ |
|
647 |
|
!Local Variables |
648 |
|
|
649 |
|
|
650 |
+ |
|
651 |
+ |
phab = 0.0E0_DP |
652 |
+ |
dvpdr = 0.0E0_DP |
653 |
+ |
d2vpdrdr = 0.0E0_DP |
654 |
+ |
|
655 |
+ |
|
656 |
|
if (rij .lt. EAM_rcut) then |
657 |
+ |
#ifdef IS_MPI |
658 |
+ |
!!!!! FIX ME |
659 |
+ |
mytype_atom1 = atid_row(atom1) |
660 |
+ |
#else |
661 |
+ |
mytype_atom1 = atid(atom1) |
662 |
+ |
#endif |
663 |
+ |
|
664 |
+ |
drdx = d(1)/rij |
665 |
+ |
drdy = d(2)/rij |
666 |
+ |
drdz = d(3)/rij |
667 |
+ |
|
668 |
|
|
669 |
< |
r = dsqrt(rijsq) |
670 |
< |
efr(1,j) = -rxij |
671 |
< |
efr(2,j) = -ryij |
672 |
< |
efr(3,j) = -rzij |
669 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
670 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
671 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r, & |
672 |
> |
EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, & |
673 |
> |
rij, rha,drha,d2rha) |
674 |
|
|
675 |
+ |
!! Calculate Phi(r) for atom1. |
676 |
+ |
call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, & |
677 |
+ |
EAMList%EAMParams(mytype_atom1)%eam_rvals, & |
678 |
+ |
EAMList%EAMParams(mytype_atom1)%eam_phi_r, & |
679 |
+ |
EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, & |
680 |
+ |
rij, pha,dpha,d2pha) |
681 |
|
|
682 |
< |
call calc_eam_rho(r, rha, drha, d2rha, atype1) |
683 |
< |
call calc_eam_phi(r, pha, dpha, d2pha, atype1) |
684 |
< |
rci = eam_rcut(eam_atype_map(atype1)) |
685 |
< |
#ifdef MPI |
686 |
< |
atype2 = ident_col(j) |
682 |
> |
|
683 |
> |
! get cutoff for atom 1 |
684 |
> |
rci = EAMList%EAMParams(mytype_atom1)%eam_rcut |
685 |
> |
#ifdef IS_MPI |
686 |
> |
mytype_atom2 = atid_col(atom2) |
687 |
|
#else |
688 |
< |
atype2 = ident(j) |
688 |
> |
mytype_atom2 = atid(atom2) |
689 |
|
#endif |
690 |
|
|
691 |
< |
call calc_eam_rho(r, rhb, drhb, d2rhb, atype2) |
692 |
< |
call calc_eam_phi(r, phb, dphb, d2phb, atype2) |
693 |
< |
rcj = eam_rcut(eam_atype_map(atype2)) |
691 |
> |
! Calculate rho,drho and d2rho for atom1 |
692 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
693 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
694 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r, & |
695 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, & |
696 |
> |
rij, rhb,drhb,d2rhb) |
697 |
|
|
698 |
< |
phab = 0.0E0_DP |
699 |
< |
dvpdr = 0.0E0_DP |
700 |
< |
d2vpdrdr = 0.0E0_DP |
698 |
> |
!! Calculate Phi(r) for atom2. |
699 |
> |
call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, & |
700 |
> |
EAMList%EAMParams(mytype_atom2)%eam_rvals, & |
701 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r, & |
702 |
> |
EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, & |
703 |
> |
rij, phb,dphb,d2phb) |
704 |
|
|
705 |
< |
if (r.lt.rci) then |
705 |
> |
|
706 |
> |
! get type specific cutoff for atom 2 |
707 |
> |
rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut |
708 |
> |
|
709 |
> |
|
710 |
> |
|
711 |
> |
if (rij.lt.rci) then |
712 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
713 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
714 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
717 |
|
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
718 |
|
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
719 |
|
endif |
720 |
+ |
|
721 |
|
|
722 |
< |
|
300 |
< |
if (r.lt.rcj) then |
722 |
> |
if (rij.lt.rcj) then |
723 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
724 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
725 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
728 |
|
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
729 |
|
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
730 |
|
endif |
731 |
< |
|
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 |
< |
|
731 |
> |
|
732 |
|
drhoidr = drha |
733 |
|
drhojdr = drhb |
734 |
|
|
735 |
|
d2rhoidrdr = d2rha |
736 |
|
d2rhojdrdr = d2rhb |
324 |
– |
#ifdef MPI |
325 |
– |
dudr = drhojdr*dfrhodrho_row(i)+drhoidr*dfrhodrho_col(j) & |
326 |
– |
+ dvpdr |
737 |
|
|
738 |
< |
if (nmflag) then |
739 |
< |
d2 = d2vpdrdr + & |
740 |
< |
d2rhoidrdr*dfrhodrho_col(j) + & |
741 |
< |
d2rhojdrdr*dfrhodrho_row(i) + & |
742 |
< |
drhoidr*drhoidr*d2frhodrhodrho_col(j) + & |
333 |
< |
drhojdr*drhojdr*d2frhodrhodrho_row(i) |
334 |
< |
endif |
738 |
> |
|
739 |
> |
#ifdef IS_MPI |
740 |
> |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
741 |
> |
+ dvpdr |
742 |
> |
|
743 |
|
#else |
744 |
< |
dudr = drhojdr*dfrhodrho(i)+drhoidr*dfrhodrho(j) & |
744 |
> |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
745 |
|
+ dvpdr |
746 |
|
|
339 |
– |
d2 = d2vpdrdr + & |
340 |
– |
d2rhoidrdr*dfrhodrho(j) + & |
341 |
– |
d2rhojdrdr*dfrhodrho(i) + & |
342 |
– |
drhoidr*drhoidr*d2frhodrhodrho(j) + & |
343 |
– |
drhojdr*drhojdr*d2frhodrhodrho(i) |
747 |
|
#endif |
748 |
|
|
749 |
+ |
fx = dudr * drdx |
750 |
+ |
fy = dudr * drdy |
751 |
+ |
fz = dudr * drdz |
752 |
|
|
347 |
– |
do dim = 1, 3 |
753 |
|
|
754 |
< |
drdx1 = efr(dim,j) / r |
755 |
< |
ftmp = dudr * drdx1 |
754 |
> |
#ifdef IS_MPI |
755 |
> |
if (do_pot) then |
756 |
> |
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
757 |
> |
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
758 |
> |
end if |
759 |
|
|
760 |
< |
#ifdef MPI |
761 |
< |
f_col(dim,j) = f_col(dim,j) - ftmp |
762 |
< |
f_row(dim,i) = f_row(dim,i) + ftmp |
760 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
761 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
762 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
763 |
> |
|
764 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
765 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
766 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
767 |
|
#else |
768 |
< |
f(dim,j) = f(dim,j) - ftmp |
769 |
< |
f(dim,i) = f(dim,i) + ftmp |
768 |
> |
if(do_pot) pot = pot + phab |
769 |
> |
|
770 |
> |
f(1,atom1) = f(1,atom1) + fx |
771 |
> |
f(2,atom1) = f(2,atom1) + fy |
772 |
> |
f(3,atom1) = f(3,atom1) + fz |
773 |
> |
|
774 |
> |
f(1,atom2) = f(1,atom2) - fx |
775 |
> |
f(2,atom2) = f(2,atom2) - fy |
776 |
> |
f(3,atom2) = f(3,atom2) - fz |
777 |
|
#endif |
778 |
+ |
|
779 |
+ |
if (nmflag) then |
780 |
|
|
781 |
< |
if (nmflag) then |
782 |
< |
idim = 3 * (i-1) + dim |
783 |
< |
jdim = 3 * (j-1) + dim |
781 |
> |
drhoidr = drha |
782 |
> |
drhojdr = drhb |
783 |
> |
d2rhoidrdr = d2rha |
784 |
> |
d2rhojdrdr = d2rhb |
785 |
|
|
786 |
< |
do dim2 = 1, 3 |
786 |
> |
#ifdef IS_MPI |
787 |
> |
d2 = d2vpdrdr + & |
788 |
> |
d2rhoidrdr*dfrhodrho_col(atom2) + & |
789 |
> |
d2rhojdrdr*dfrhodrho_row(atom1) + & |
790 |
> |
drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + & |
791 |
> |
drhojdr*drhojdr*d2frhodrhodrho_row(atom1) |
792 |
> |
|
793 |
> |
#else |
794 |
|
|
795 |
< |
kt1 = d2 * efr(dim,j) * efr(dim2,j)/r/r |
796 |
< |
kt2 = - dudr * efr(dim,j) * efr(dim2,j)/r/r/r |
795 |
> |
d2 = d2vpdrdr + & |
796 |
> |
d2rhoidrdr*dfrhodrho(atom2) + & |
797 |
> |
d2rhojdrdr*dfrhodrho(atom1) + & |
798 |
> |
drhoidr*drhoidr*d2frhodrhodrho(atom2) + & |
799 |
> |
drhojdr*drhojdr*d2frhodrhodrho(atom1) |
800 |
> |
#endif |
801 |
> |
end if |
802 |
|
|
369 |
– |
if (dim.eq.dim2) then |
370 |
– |
kt3 = dudr / r |
371 |
– |
else |
372 |
– |
kt3 = 0.0E0_DP |
373 |
– |
endif |
803 |
|
|
804 |
< |
! The factor of 2 below is to compensate for |
805 |
< |
! overcounting. |
806 |
< |
! Mass weighting is done separately... |
804 |
> |
|
805 |
> |
|
806 |
> |
if (do_stress) then |
807 |
> |
|
808 |
> |
#ifdef IS_MPI |
809 |
> |
id1 = tagRow(atom1) |
810 |
> |
id2 = tagColumn(atom2) |
811 |
> |
#else |
812 |
> |
id1 = atom1 |
813 |
> |
id2 = atom2 |
814 |
> |
#endif |
815 |
> |
|
816 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
817 |
> |
|
818 |
|
|
379 |
– |
ktmp = (kt1+kt2+kt3)/2.0E0_DP |
380 |
– |
idim2 = 3 * (i-1) + dim2 |
381 |
– |
jdim2 = 3 * (j-1) + dim2 |
819 |
|
|
383 |
– |
d(idim, idim2) = d(idim,idim2) + ktmp |
384 |
– |
d(idim2, idim) = d(idim2,idim) + ktmp |
820 |
|
|
821 |
< |
d(idim, jdim2) = d(idim,jdim2) - ktmp |
822 |
< |
d(idim2, jdim) = d(idim2,jdim) - ktmp |
821 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
822 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
823 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
824 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
825 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
826 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
827 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * fx |
828 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
829 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
830 |
|
|
831 |
< |
d(jdim, idim2) = d(jdim,idim2) - ktmp |
832 |
< |
d(jdim2, idim) = d(jdim2,idim) - ktmp |
831 |
> |
virial_Temp = virial_Temp + & |
832 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
833 |
|
|
392 |
– |
d(jdim, jdim2) = d(jdim,jdim2) + ktmp |
393 |
– |
d(jdim2, jdim) = d(jdim2,jdim) + ktmp |
394 |
– |
|
395 |
– |
enddo |
834 |
|
endif |
835 |
< |
enddo |
835 |
> |
endif |
836 |
> |
endif |
837 |
> |
|
838 |
> |
|
839 |
> |
end subroutine do_eam_pair |
840 |
|
|
399 |
– |
endif |
400 |
– |
enddo |
401 |
– |
endif |
841 |
|
|
842 |
< |
enddo |
842 |
> |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
843 |
|
|
844 |
+ |
integer :: atype, nx, j |
845 |
+ |
real( kind = DP ), dimension(:) :: xa |
846 |
+ |
real( kind = DP ), dimension(:) :: ya |
847 |
+ |
real( kind = DP ), dimension(:) :: yppa |
848 |
+ |
real( kind = DP ) :: x, y |
849 |
+ |
real( kind = DP ) :: dy, d2y |
850 |
+ |
real( kind = DP ) :: del, h, a, b, c, d |
851 |
+ |
integer :: pp_arraySize |
852 |
|
|
853 |
+ |
|
854 |
+ |
! this spline code assumes that the x points are equally spaced |
855 |
+ |
! do not attempt to use this code if they are not. |
856 |
+ |
|
857 |
+ |
|
858 |
+ |
! find the closest point with a value below our own: |
859 |
+ |
j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
860 |
|
|
861 |
+ |
! check to make sure we're inside the spline range: |
862 |
+ |
if ((j.gt.nx).or.(j.lt.1)) then |
863 |
+ |
write(errMSG,*) "EAM_splint: x is outside bounds of spline" |
864 |
+ |
call handleError(routineName,errMSG) |
865 |
+ |
endif |
866 |
+ |
! check to make sure we haven't screwed up the calculation of j: |
867 |
+ |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
868 |
+ |
if (j.ne.nx) then |
869 |
+ |
write(errMSG,*) "EAM_splint:",x," x is outside bounding range" |
870 |
+ |
call handleError(routineName,errMSG) |
871 |
+ |
endif |
872 |
+ |
endif |
873 |
|
|
874 |
< |
end subroutine calc_eam_pair |
874 |
> |
del = xa(j+1) - x |
875 |
> |
h = xa(j+1) - xa(j) |
876 |
> |
|
877 |
> |
a = del / h |
878 |
> |
b = 1.0E0_DP - a |
879 |
> |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
880 |
> |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
881 |
> |
|
882 |
> |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
883 |
> |
|
884 |
> |
dy = (ya(j+1)-ya(j))/h & |
885 |
> |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
886 |
> |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
887 |
> |
|
888 |
> |
|
889 |
> |
d2y = a*yppa(j) + b*yppa(j+1) |
890 |
> |
|
891 |
|
|
892 |
< |
subroutine calc_eam_rho(r, rho, drho, d2rho, atype) |
892 |
> |
end subroutine eam_splint |
893 |
|
|
412 |
– |
! include 'headers/sizes.h' |
894 |
|
|
895 |
+ |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
896 |
|
|
415 |
– |
integer atype, etype, number_r |
416 |
– |
real( kind = DP ) :: r, rho, drho, d2rho |
417 |
– |
integer :: i |
897 |
|
|
898 |
+ |
! yp1 and ypn are the first derivatives of y at the two endpoints |
899 |
+ |
! if boundary is 'L' the lower derivative is used |
900 |
+ |
! if boundary is 'U' the upper derivative is used |
901 |
+ |
! if boundary is 'B' then both derivatives are used |
902 |
+ |
! if boundary is anything else, then both derivatives are assumed to be 0 |
903 |
+ |
|
904 |
+ |
integer :: nx, i, k, max_array_size |
905 |
+ |
|
906 |
+ |
real( kind = DP ), dimension(:) :: xa |
907 |
+ |
real( kind = DP ), dimension(:) :: ya |
908 |
+ |
real( kind = DP ), dimension(:) :: yppa |
909 |
+ |
real( kind = DP ), dimension(size(xa)) :: u |
910 |
+ |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
911 |
+ |
character(len=*) :: boundary |
912 |
+ |
|
913 |
+ |
! make sure the sizes match |
914 |
+ |
if ((nx /= size(xa)) .or. (nx /= size(ya))) then |
915 |
+ |
call handleWarning("EAM_SPLINE","Array size mismatch") |
916 |
+ |
end if |
917 |
|
|
918 |
< |
etype = eam_atype_map(atype) |
918 |
> |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
919 |
> |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
920 |
> |
yppa(1) = -0.5E0_DP |
921 |
> |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
922 |
> |
ya(1))/(xa(2)-xa(1))-yp1) |
923 |
> |
else |
924 |
> |
yppa(1) = 0.0E0_DP |
925 |
> |
u(1) = 0.0E0_DP |
926 |
> |
endif |
927 |
> |
|
928 |
> |
do i = 2, nx - 1 |
929 |
> |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
930 |
> |
p = sig * yppa(i-1) + 2.0E0_DP |
931 |
> |
yppa(i) = (sig - 1.0E0_DP) / p |
932 |
> |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
933 |
> |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
934 |
> |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
935 |
> |
enddo |
936 |
> |
|
937 |
> |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
938 |
> |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
939 |
> |
qn = 0.5E0_DP |
940 |
> |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
941 |
> |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
942 |
> |
else |
943 |
> |
qn = 0.0E0_DP |
944 |
> |
un = 0.0E0_DP |
945 |
> |
endif |
946 |
|
|
947 |
< |
if (r.lt.eam_rcut(etype)) then |
948 |
< |
number_r = eam_nr(etype) |
949 |
< |
call eam_splint(etype, number_r, eam_rvals, eam_rho_r, & |
950 |
< |
eam_rho_r_pp, r, rho, drho, d2rho) |
951 |
< |
else |
427 |
< |
rho = 0.0E0_DP |
428 |
< |
drho = 0.0E0_DP |
429 |
< |
d2rho = 0.0E0_DP |
430 |
< |
endif |
947 |
> |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
948 |
> |
|
949 |
> |
do k = nx-1, 1, -1 |
950 |
> |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
951 |
> |
enddo |
952 |
|
|
953 |
< |
return |
433 |
< |
end subroutine calc_eam_rho |
953 |
> |
end subroutine eam_spline |
954 |
|
|
435 |
– |
subroutine calc_eam_frho(dens, u, u1, u2, atype) |
955 |
|
|
437 |
– |
! include 'headers/sizes.h' |
956 |
|
|
439 |
– |
integer atype, etype, number_rho |
440 |
– |
real( kind = DP ) :: dens, u, u1, u2 |
441 |
– |
real( kind = DP ) :: rho_vals |
957 |
|
|
958 |
< |
etype = eam_atype_map(atype) |
444 |
< |
number_rho = eam_nrho(etype) |
445 |
< |
if (dens.lt.eam_rhovals(number_rho, etype)) then |
446 |
< |
call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
447 |
< |
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 |
453 |
< |
|
454 |
< |
return |
455 |
< |
end subroutine calc_eam_frho |
456 |
< |
|
457 |
< |
subroutine calc_eam_phi(r, phi, dphi, d2phi, atype) |
458 |
< |
|
459 |
< |
|
460 |
< |
|
461 |
< |
|
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 |
958 |
> |
end module eam |