1 |
< |
module calc_eam |
2 |
< |
use definitions, ONLY : DP |
1 |
> |
module eam |
2 |
> |
use definitions, ONLY : DP,default_error |
3 |
> |
use simulation |
4 |
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use force_globals |
5 |
+ |
use status |
6 |
+ |
use atype_module |
7 |
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#ifdef MPI |
8 |
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use mpiSimulation |
9 |
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#endif |
10 |
+ |
implicit none |
11 |
+ |
PRIVATE |
12 |
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|
13 |
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|
14 |
+ |
logical, save :: EAM_FF_initialized = .false. |
15 |
+ |
integer, save :: EAM_Mixing_Policy |
16 |
+ |
real(kind = dp), save :: EAM_rcut |
17 |
|
|
18 |
+ |
character(len = 200) :: errMsg |
19 |
+ |
character(len=*), parameter :: RoutineName = "EAM MODULE" |
20 |
+ |
logical :: cleanme = .true. |
21 |
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|
11 |
– |
!! standard eam stuff |
12 |
– |
integer :: n_eam_atypes |
13 |
– |
integer, allocatable, dimension(:) :: eam_atype |
14 |
– |
real( kind = DP ), allocatable, dimension(:) :: eam_dr |
15 |
– |
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 |
22 |
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|
23 |
+ |
|
24 |
+ |
type, private :: EAMtype |
25 |
+ |
integer :: eam_atype |
26 |
+ |
real( kind = DP ) :: eam_dr |
27 |
+ |
integer :: eam_nr |
28 |
+ |
integer :: eam_nrho |
29 |
+ |
real( kind = DP ) :: eam_lattice |
30 |
+ |
real( kind = DP ) :: eam_drho |
31 |
+ |
real( kind = DP ) :: eam_rcut |
32 |
+ |
integer :: eam_atype_map |
33 |
+ |
|
34 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_rvals => null() |
35 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_rhovals => null() |
36 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_F_rho => null() |
37 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_Z_r => null() |
38 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_rho_r => null() |
39 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_phi_r => null() |
40 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp => null() |
41 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp => null() |
42 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp => null() |
43 |
+ |
real( kind = DP ), pointer, dimension(:) :: eam_phi_r_pp => null() |
44 |
+ |
end type EAMtype |
45 |
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|
33 |
– |
real( kind = DP ), private :: time0,time1,time2,time3 |
46 |
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|
47 |
< |
integer, private :: eam_err |
47 |
> |
!! Arrays for derivatives used in force calculation |
48 |
> |
real( kind = dp), dimension(:), allocatable :: frho |
49 |
> |
real( kind = dp), dimension(:), allocatable :: rho |
50 |
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|
51 |
< |
private :: mass_weight |
52 |
< |
private :: allocate_eam_atype,allocate_eam_module,deallocate_eam_module |
39 |
< |
private :: read_eam_pot, get_eam_sizes |
51 |
> |
real( kind = dp), dimension(:), allocatable :: dfrhodrho |
52 |
> |
! real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho |
53 |
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|
54 |
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|
55 |
< |
contains |
56 |
< |
subroutine initialize_eam() |
55 |
> |
!! Arrays for MPI storage |
56 |
> |
#ifdef MPI |
57 |
> |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_col |
58 |
> |
real( kind = dp), dimension(:), allocatable :: dfrhodrho_row |
59 |
> |
real( kind = dp), dimension(:), allocatable :: frho_row |
60 |
> |
real( kind = dp), dimension(:), allocatable :: frho_col |
61 |
> |
real( kind = dp), dimension(:), allocatable :: rho_row |
62 |
> |
real( kind = dp), dimension(:), allocatable :: rho_col |
63 |
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|
64 |
+ |
#endif |
65 |
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|
66 |
+ |
type, private :: EAMTypeList |
67 |
+ |
integer :: n_eam_types = 0 |
68 |
+ |
integer :: currentAddition = 0 |
69 |
+ |
|
70 |
+ |
type (EAMtype), pointer :: EAMParams(:) => null() |
71 |
+ |
end type EAMTypeList |
72 |
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|
47 |
– |
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 |
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integer :: this_error |
52 |
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character(len=300) :: msg |
53 |
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integer, external :: nfiles |
54 |
– |
!for mpi |
73 |
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|
74 |
+ |
type (eamTypeList) :: EAMList |
75 |
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|
76 |
< |
#ifdef MPI |
58 |
< |
if (node == 0) & |
59 |
< |
n_eam_atypes = nfiles(trim(eam_pot_dir)//char(0)) |
76 |
> |
!! standard eam stuff |
77 |
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|
61 |
– |
call mpi_bcast(n_eam_atypes,1,mpi_integer,0,mpi_comm_world,mpi_err) |
62 |
– |
if (n_eam_atypes == -1) then |
63 |
– |
call error("INITIALIZE_EAM","NO EAM potentials found!") |
64 |
– |
endif |
65 |
– |
write(msg,'(a5,i4,a12,i5,a14)') 'Node: ',node,' reading ...', & |
66 |
– |
n_eam_atypes, ' eam atom types' |
67 |
– |
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 |
78 |
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|
79 |
< |
write(msg,'(a12,i5,a14)') ' Reading ...', & |
80 |
< |
n_eam_atypes, ' eam atom types' |
81 |
< |
call info('INITIALIZE_EAM', trim(msg)) |
82 |
< |
#endif |
79 |
> |
public :: init_EAM_FF |
80 |
> |
! public :: EAM_new_rcut |
81 |
> |
! public :: do_EAM_pair |
82 |
> |
public :: newEAMtype |
83 |
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|
84 |
+ |
|
85 |
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|
86 |
< |
call allocate_eam_atype(n_eam_atypes) |
86 |
> |
contains |
87 |
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|
88 |
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|
89 |
+ |
subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
90 |
+ |
eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
91 |
+ |
eam_ident,status) |
92 |
+ |
real (kind = dp ) :: lattice_constant |
93 |
+ |
integer :: eam_nrho |
94 |
+ |
real (kind = dp ) :: eam_drho |
95 |
+ |
integer :: eam_nr |
96 |
+ |
real (kind = dp ) :: eam_dr |
97 |
+ |
real (kind = dp ) :: rcut |
98 |
+ |
real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
99 |
+ |
real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
100 |
+ |
real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
101 |
+ |
integer :: eam_ident |
102 |
+ |
integer :: status |
103 |
|
|
104 |
< |
!! get largest number of data points for any potential |
105 |
< |
#ifdef MPI |
106 |
< |
if (node == 0) then |
107 |
< |
#endif |
108 |
< |
prev_max_size = 0 |
109 |
< |
do i = 1, n_eam_atypes |
110 |
< |
call getfilename(i, eam_pot_file) |
111 |
< |
max_size = max(get_eam_sizes( & |
112 |
< |
trim(eam_pot_dir) // '/' // eam_pot_file), & |
113 |
< |
prev_max_size) |
114 |
< |
prev_max_size = max_size |
115 |
< |
end do |
116 |
< |
#ifdef MPI |
104 |
> |
integer :: nAtypes |
105 |
> |
integer :: maxVals |
106 |
> |
integer :: alloc_stat |
107 |
> |
integer :: current |
108 |
> |
integer,pointer :: Matchlist(:) => null() |
109 |
> |
status = 0 |
110 |
> |
|
111 |
> |
!! Assume that atypes has already been set and get the total number of types in atypes |
112 |
> |
!! Also assume that every member of atypes is a EAM model. |
113 |
> |
|
114 |
> |
|
115 |
> |
! check to see if this is the first time into |
116 |
> |
if (.not.associated(EAMList%EAMParams)) then |
117 |
> |
call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList) |
118 |
> |
EAMList%n_eam_types = nAtypes |
119 |
> |
allocate(EAMList%EAMParams(nAtypes)) |
120 |
|
end if |
121 |
|
|
122 |
+ |
EAMList%currentAddition = EAMList%currentAddition + 1 |
123 |
+ |
current = EAMList%currentAddition |
124 |
+ |
|
125 |
|
|
126 |
< |
call mpi_bcast(max_size,1,mpi_integer,0,mpi_comm_world,mpi_err) |
127 |
< |
#endif |
126 |
> |
!call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat) |
127 |
> |
if (alloc_stat /= 0) then |
128 |
> |
status = -1 |
129 |
> |
return |
130 |
> |
end if |
131 |
|
|
103 |
– |
call allocate_eam_module(n_eam_atypes,max_size) |
104 |
– |
allocate(eam_atype_map(get_max_atype())) |
132 |
|
|
133 |
< |
#ifdef MPI |
134 |
< |
if (node == 0) then |
135 |
< |
#endif |
136 |
< |
do i = 1, n_eam_atypes |
137 |
< |
call getfilename(i, eam_pot_file) |
138 |
< |
call read_eam_pot(i,trim(eam_pot_dir) // '/' // eam_pot_file, & |
139 |
< |
this_error) |
133 |
> |
! this is a possible bug, we assume a correspondence between the vector atypes and |
134 |
> |
! EAMAtypes |
135 |
> |
|
136 |
> |
EAMList%EAMParams(current)%eam_atype = eam_ident |
137 |
> |
EAMList%EAMParams(current)%eam_lattice = lattice_constant |
138 |
> |
EAMList%EAMParams(current)%eam_nrho = eam_nrho |
139 |
> |
EAMList%EAMParams(current)%eam_drho = eam_drho |
140 |
> |
EAMList%EAMParams(current)%eam_nr = eam_nr |
141 |
> |
EAMList%EAMParams(current)%eam_rcut = rcut |
142 |
> |
EAMList%EAMParams(current)%eam_Z_r = eam_Z_r |
143 |
> |
EAMList%EAMParams(current)%eam_rho_r = eam_rho_r |
144 |
> |
EAMList%EAMParams(current)%eam_F_rho = eam_F_rho |
145 |
|
|
146 |
< |
do j = 1, eam_nr(i) |
115 |
< |
eam_rvals(j,i) = dble(j-1)*eam_dr(i) |
116 |
< |
enddo |
146 |
> |
end subroutine newEAMtype |
147 |
|
|
118 |
– |
do j = 1, eam_nrho(i) |
119 |
– |
eam_rhovals(j,i) = dble(j-1)*eam_drho(i) |
120 |
– |
enddo |
148 |
|
|
149 |
+ |
|
150 |
+ |
subroutine init_EAM_FF(status) |
151 |
+ |
integer :: status |
152 |
+ |
integer :: i,j |
153 |
+ |
real(kind=dp) :: current_rcut_max |
154 |
+ |
integer :: alloc_stat |
155 |
+ |
integer :: number_r, number_rho |
156 |
+ |
|
157 |
+ |
do i = 1, EAMList%currentAddition |
158 |
+ |
|
159 |
+ |
EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = & |
160 |
+ |
real(EAMList%EAMParams(i)%eam_nr,kind=dp)* & |
161 |
+ |
EAMList%EAMParams(i)%eam_dr |
162 |
+ |
|
163 |
+ |
EAMList%EAMParams(i)%eam_rhovals(1:EAMList%EAMParams(i)%eam_nrho) = & |
164 |
+ |
real(EAMList%EAMParams(i)%eam_nrho,kind=dp)* & |
165 |
+ |
EAMList%EAMParams(i)%eam_drho |
166 |
+ |
|
167 |
|
! convert from eV to kcal / mol: |
168 |
< |
do j = 1, eam_nrho(i) |
124 |
< |
eam_F_rho(j,i) = eam_F_rho(j,i)*23.06054E0_DP |
125 |
< |
enddo |
168 |
> |
EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP |
169 |
|
|
170 |
|
! precompute the pair potential and get it into kcal / mol: |
171 |
< |
eam_phi_r(1,i) = 0.0E0_DP |
172 |
< |
do j = 2, eam_nr(i) |
173 |
< |
eam_phi_r(j,i) = (eam_Z_r(j,i)**2)/eam_rvals(j,i) |
174 |
< |
eam_phi_r(j,i) = eam_phi_r(j,i)*331.999296E0_DP |
171 |
> |
EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP |
172 |
> |
do j = 2, EAMList%EAMParams(i)%eam_nr |
173 |
> |
EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j) |
174 |
> |
EAMList%EAMParams(i)%eam_phi_r(j) = EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP |
175 |
|
enddo |
176 |
+ |
end do |
177 |
|
|
178 |
+ |
do i = 1, EAMList%currentAddition |
179 |
+ |
number_r = EAMList%EAMParams(i)%eam_nr |
180 |
+ |
number_rho = EAMList%EAMParams(i)%eam_nrho |
181 |
+ |
|
182 |
+ |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
183 |
+ |
EAMList%EAMParams(i)%eam_rho_r, & |
184 |
+ |
EAMList%EAMParams(i)%eam_rho_r_pp, & |
185 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
186 |
+ |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
187 |
+ |
EAMList%EAMParams(i)%eam_Z_r, & |
188 |
+ |
EAMList%EAMParams(i)%eam_Z_r_pp, & |
189 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
190 |
+ |
call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, & |
191 |
+ |
EAMList%EAMParams(i)%eam_F_rho, & |
192 |
+ |
EAMList%EAMParams(i)%eam_F_rho_pp, & |
193 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
194 |
+ |
call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, & |
195 |
+ |
EAMList%EAMParams(i)%eam_phi_r, & |
196 |
+ |
EAMList%EAMParams(i)%eam_phi_r_pp, & |
197 |
+ |
0.0E0_DP, 0.0E0_DP, 'N') |
198 |
+ |
enddo |
199 |
+ |
|
200 |
+ |
current_rcut_max = EAMList%EAMParams(1)%eam_rcut |
201 |
+ |
!! find the smallest rcut |
202 |
+ |
do i = 2, EAMList%currentAddition |
203 |
+ |
current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut) |
204 |
|
end do |
135 |
– |
#ifdef MPI |
136 |
– |
call info('INITIALIZE_EAM','NODE 0: Distributing spline arrays') |
137 |
– |
endif |
205 |
|
|
206 |
< |
call mpi_bcast(this_error,n_eam_atypes,mpi_integer,0, & |
207 |
< |
mpi_comm_world,mpi_err) |
208 |
< |
if (this_error /= 0) then |
209 |
< |
call error('INITIALIZE_EAM',"Cannot read eam files") |
143 |
< |
endif |
206 |
> |
EAM_rcut = current_rcut_max |
207 |
> |
! do i = 1, EAMList%currentAddition |
208 |
> |
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
209 |
> |
! end do |
210 |
|
|
145 |
– |
call mpi_bcast(eam_atype,n_eam_atypes,mpi_integer,0, & |
146 |
– |
mpi_comm_world,mpi_err) |
211 |
|
|
212 |
< |
!! distribute values to cluster...... |
213 |
< |
call mpi_bcast(eam_nr,n_eam_atypes,mpi_integer,& |
214 |
< |
0,mpi_comm_world,mpi_err) |
215 |
< |
call mpi_bcast(eam_nrho,n_eam_atypes,mpi_integer,& |
216 |
< |
0,mpi_comm_world,mpi_err) |
217 |
< |
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) |
212 |
> |
!! Allocate arrays for force calculation |
213 |
> |
call allocateEAM(alloc_stat) |
214 |
> |
if (alloc_stat /= 0 ) then |
215 |
> |
status = -1 |
216 |
> |
return |
217 |
> |
endif |
218 |
|
|
219 |
< |
!! 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) |
219 |
> |
end subroutine init_EAM_FF |
220 |
|
|
221 |
+ |
!! routine checks to see if array is allocated, deallocates array if allocated |
222 |
+ |
!! and then creates the array to the required size |
223 |
+ |
subroutine allocateEAM(status) |
224 |
+ |
integer, intent(out) :: status |
225 |
+ |
|
226 |
+ |
integer :: nlocal |
227 |
+ |
#ifdef MPI |
228 |
+ |
integer :: nrow |
229 |
+ |
integer :: ncol |
230 |
|
#endif |
231 |
< |
call info('INITIALIZE_EAM', 'creating splines') |
231 |
> |
integer :: alloc_stat |
232 |
|
|
173 |
– |
do i = 1, n_eam_atypes |
174 |
– |
number_r = eam_nr(i) |
175 |
– |
number_rho = eam_nrho(i) |
233 |
|
|
234 |
< |
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 |
234 |
> |
nlocal = getNlocal() |
235 |
|
|
236 |
< |
do i = 1, n_eam_atypes |
237 |
< |
eam_atype_map(eam_atype(i)) = i |
238 |
< |
end do |
236 |
> |
#ifdef MPI |
237 |
> |
nrow = getNrow(plan_row) |
238 |
> |
ncol = getNcol(plan_col) |
239 |
> |
#endif |
240 |
|
|
241 |
+ |
if (allocated(frho)) deallocate(frho) |
242 |
+ |
allocate(frho(nlocal),stat=alloc_stat) |
243 |
+ |
if (alloc_stat /= 0) then |
244 |
+ |
status = -1 |
245 |
+ |
return |
246 |
+ |
end if |
247 |
+ |
if (allocated(rho)) deallocate(rho) |
248 |
+ |
allocate(rho(nlocal),stat=alloc_stat) |
249 |
+ |
if (alloc_stat /= 0) then |
250 |
+ |
status = -1 |
251 |
+ |
return |
252 |
+ |
end if |
253 |
+ |
if (allocated(dfrhodrho)) deallocate(dfrhodrho) |
254 |
+ |
allocate(dfrhodrho(nlocal),stat=alloc_stat) |
255 |
+ |
if (alloc_stat /= 0) then |
256 |
+ |
status = -1 |
257 |
+ |
return |
258 |
+ |
end if |
259 |
+ |
|
260 |
+ |
#ifdef MPI |
261 |
|
|
262 |
+ |
if (allocated(frho_row)) deallocate(frho_row) |
263 |
+ |
allocate(frho_row(nrow),stat=alloc_stat) |
264 |
+ |
if (alloc_stat /= 0) then |
265 |
+ |
status = -1 |
266 |
+ |
return |
267 |
+ |
end if |
268 |
+ |
if (allocated(rho_row)) deallocate(rho_row) |
269 |
+ |
allocate(rho_row(nrow),stat=alloc_stat) |
270 |
+ |
if (alloc_stat /= 0) then |
271 |
+ |
status = -1 |
272 |
+ |
return |
273 |
+ |
end if |
274 |
+ |
if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row) |
275 |
+ |
allocate(dfrhodrho_row(nrow),stat=alloc_stat) |
276 |
+ |
if (alloc_stat /= 0) then |
277 |
+ |
status = -1 |
278 |
+ |
return |
279 |
+ |
end if |
280 |
|
|
281 |
< |
call info('INITIALIZE_EAM','Done creating splines') |
281 |
> |
! Now do column arrays |
282 |
|
|
283 |
< |
return |
284 |
< |
end subroutine initialize_eam |
283 |
> |
if (allocated(frho_col)) deallocate(frho_col) |
284 |
> |
allocate(frho_col(ncol),stat=alloc_stat) |
285 |
> |
if (alloc_stat /= 0) then |
286 |
> |
status = -1 |
287 |
> |
return |
288 |
> |
end if |
289 |
> |
if (allocated(rho_col)) deallocate(rho_col) |
290 |
> |
allocate(rho_col(ncol),stat=alloc_stat) |
291 |
> |
if (alloc_stat /= 0) then |
292 |
> |
status = -1 |
293 |
> |
return |
294 |
> |
end if |
295 |
> |
if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col) |
296 |
> |
allocate(dfrhodrho_col(ncol),stat=alloc_stat) |
297 |
> |
if (alloc_stat /= 0) then |
298 |
> |
status = -1 |
299 |
> |
return |
300 |
> |
end if |
301 |
|
|
302 |
+ |
#endif |
303 |
|
|
304 |
< |
subroutine allocate_eam_atype(n_size_atype) |
200 |
< |
integer, intent(in) :: n_size_atype |
304 |
> |
end subroutine allocateEAM |
305 |
|
|
202 |
– |
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)) |
306 |
|
|
307 |
< |
end subroutine allocate_eam_atype |
307 |
> |
subroutine clean_EAM() |
308 |
|
|
309 |
< |
subroutine allocate_eam_module(n_size_atype,n_eam_points) |
310 |
< |
integer, intent(in) :: n_eam_points |
311 |
< |
integer, intent(in) :: n_size_atype |
309 |
> |
! clean non-MPI first |
310 |
> |
frho = 0.0_dp |
311 |
> |
rho = 0.0_dp |
312 |
> |
dfrhodrho = 0.0_dp |
313 |
> |
! clean MPI if needed |
314 |
> |
#ifdef MPI |
315 |
> |
frho_row = 0.0_dp |
316 |
> |
frho_col = 0.0_dp |
317 |
> |
rho_row = 0.0_dp |
318 |
> |
rho_col = 0.0_dp |
319 |
> |
dfrhodrho_row = 0.0_dp |
320 |
> |
dfrhodrho_col = 0.0_dp |
321 |
> |
#endif |
322 |
> |
end subroutine clean_EAM |
323 |
|
|
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)) |
324 |
|
|
227 |
– |
end subroutine allocate_eam_module |
325 |
|
|
326 |
< |
subroutine deallocate_eam_module() |
326 |
> |
subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat) |
327 |
> |
integer, intent(in) :: eam_n_rho |
328 |
> |
integer, intent(in) :: eam_n_r |
329 |
> |
type (EAMType), pointer :: thisEAMType |
330 |
> |
integer, optional :: stat |
331 |
> |
integer :: alloc_stat |
332 |
|
|
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) |
333 |
|
|
334 |
< |
end subroutine deallocate_eam_module |
334 |
> |
|
335 |
> |
if (present(stat)) stat = 0 |
336 |
> |
|
337 |
> |
allocate(thisEAMType%eam_rvals(eam_n_r),stat=alloc_stat) |
338 |
> |
if (alloc_stat /= 0 ) then |
339 |
> |
if (present(stat)) stat = -1 |
340 |
> |
return |
341 |
> |
end if |
342 |
> |
allocate(thisEAMType%eam_rhovals(eam_n_rho),stat=alloc_stat) |
343 |
> |
if (alloc_stat /= 0 ) then |
344 |
> |
if (present(stat)) stat = -1 |
345 |
> |
return |
346 |
> |
end if |
347 |
> |
allocate(thisEAMType%eam_F_rho(eam_n_rho),stat=alloc_stat) |
348 |
> |
if (alloc_stat /= 0 ) then |
349 |
> |
if (present(stat)) stat = -1 |
350 |
> |
return |
351 |
> |
end if |
352 |
> |
allocate(thisEAMType%eam_Z_r(eam_n_r),stat=alloc_stat) |
353 |
> |
if (alloc_stat /= 0 ) then |
354 |
> |
if (present(stat)) stat = -1 |
355 |
> |
return |
356 |
> |
end if |
357 |
> |
allocate(thisEAMType%eam_rho_r(eam_n_r),stat=alloc_stat) |
358 |
> |
if (alloc_stat /= 0 ) then |
359 |
> |
if (present(stat)) stat = -1 |
360 |
> |
return |
361 |
> |
end if |
362 |
> |
allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat) |
363 |
> |
if (alloc_stat /= 0 ) then |
364 |
> |
if (present(stat)) stat = -1 |
365 |
> |
return |
366 |
> |
end if |
367 |
> |
allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat) |
368 |
> |
if (alloc_stat /= 0 ) then |
369 |
> |
if (present(stat)) stat = -1 |
370 |
> |
return |
371 |
> |
end if |
372 |
> |
allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat) |
373 |
> |
if (alloc_stat /= 0 ) then |
374 |
> |
if (present(stat)) stat = -1 |
375 |
> |
return |
376 |
> |
end if |
377 |
> |
allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat) |
378 |
> |
if (alloc_stat /= 0 ) then |
379 |
> |
if (present(stat)) stat = -1 |
380 |
> |
return |
381 |
> |
end if |
382 |
> |
allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat) |
383 |
> |
if (alloc_stat /= 0 ) then |
384 |
> |
if (present(stat)) stat = -1 |
385 |
> |
return |
386 |
> |
end if |
387 |
> |
|
388 |
> |
|
389 |
> |
end subroutine allocate_EAMType |
390 |
> |
|
391 |
> |
|
392 |
> |
subroutine deallocate_EAMType(thisEAMType) |
393 |
> |
type (EAMtype), pointer :: thisEAMType |
394 |
> |
|
395 |
> |
! free Arrays in reverse order of allocation... |
396 |
> |
deallocate(thisEAMType%eam_phi_r_pp) |
397 |
> |
deallocate(thisEAMType%eam_rho_r_pp) |
398 |
> |
deallocate(thisEAMType%eam_Z_r_pp) |
399 |
> |
deallocate(thisEAMType%eam_F_rho_pp) |
400 |
> |
deallocate(thisEAMType%eam_phi_r) |
401 |
> |
deallocate(thisEAMType%eam_rho_r) |
402 |
> |
deallocate(thisEAMType%eam_Z_r) |
403 |
> |
deallocate(thisEAMType%eam_F_rho) |
404 |
> |
deallocate(thisEAMType%eam_rhovals) |
405 |
> |
deallocate(thisEAMType%eam_rvals) |
406 |
> |
|
407 |
> |
end subroutine deallocate_EAMType |
408 |
> |
|
409 |
> |
!! Calculates rho_r |
410 |
> |
subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq) |
411 |
> |
integer :: atom1,atom2 |
412 |
> |
real(kind = dp), dimension(3) :: d |
413 |
> |
real(kind = dp), intent(inout) :: r |
414 |
> |
real(kind = dp), intent(inout) :: rijsq |
415 |
> |
! value of electron density rho do to atom i at atom j |
416 |
> |
real(kind = dp) :: rho_i_at_j |
417 |
> |
! value of electron density rho do to atom j at atom i |
418 |
> |
real(kind = dp) :: rho_j_at_i |
419 |
> |
|
420 |
> |
! we don't use the derivatives, dummy variables |
421 |
> |
real( kind = dp) :: drho,d2rho |
422 |
> |
integer :: eam_err |
423 |
> |
|
424 |
> |
if (cleanme) call clean_EAM |
425 |
> |
cleanme = .false. |
426 |
> |
|
427 |
> |
call calc_eam_rho(r,rho_i_at_j,drho,d2rho,atom1) |
428 |
> |
|
429 |
> |
#ifdef MPI |
430 |
> |
rho_col(atom2) = rho_col(atom2) + rho_i_at_j |
431 |
> |
#else |
432 |
> |
rho(atom2) = rho(atom2) + rho_i_at_j |
433 |
> |
#endif |
434 |
> |
|
435 |
> |
call calc_eam_rho(r,rho_j_at_i,drho,d2rho,atom2) |
436 |
> |
|
437 |
> |
#ifdef MPI |
438 |
> |
rho_row(atom1) = rho_row(atom1) + rho_j_at_i |
439 |
> |
#else |
440 |
> |
rho(atom1) = rho(atom1) + rho_j_at_i |
441 |
> |
#endif |
442 |
> |
end subroutine calc_eam_prepair_rho |
443 |
> |
|
444 |
> |
!! Calculate the functional F(rho) for all atoms |
445 |
> |
subroutine calc_eam_prepair_Frho(nlocal,pot) |
446 |
> |
integer :: nlocal |
447 |
> |
real(kind=dp) :: pot |
448 |
> |
integer :: i,j |
449 |
> |
real(kind=dp) :: U,U1,U2 |
450 |
> |
integer :: atype1 |
451 |
> |
! reset clean forces to be true at top of calc rho. |
452 |
> |
cleanme = .true. |
453 |
> |
|
454 |
> |
!! Scatter the electron density in pre-pair |
455 |
> |
#ifdef MPI |
456 |
> |
call scatter(rho_row,rho,plan_row,eam_err) |
457 |
> |
if (eam_err /= 0 ) then |
458 |
> |
write(errMsg,*) " Error scattering rho_row into rho" |
459 |
> |
call handleError(RoutineName,errMesg) |
460 |
> |
endif |
461 |
> |
call scatter(rho_col,rho,plan_col,eam_err) |
462 |
> |
if (eam_err /= 0 ) then |
463 |
> |
write(errMsg,*) " Error scattering rho_col into rho" |
464 |
> |
call handleError(RoutineName,errMesg) |
465 |
> |
endif |
466 |
> |
#endif |
467 |
> |
|
468 |
> |
do i = 1, nlocal |
469 |
> |
call calc_eam_frho(rho(i),u,u1,u2,atype1) |
470 |
> |
frho(i) = u |
471 |
> |
dfrhodrho(i) = u1 |
472 |
> |
! d2frhodrhodrho(i) = u2 |
473 |
> |
pot = pot + u |
474 |
> |
enddo |
475 |
> |
|
476 |
> |
#ifdef MPI |
477 |
> |
!! communicate f(rho) and derivatives |
478 |
> |
call gather(frho,frho_row,plan_row, eam_err) |
479 |
> |
if (eam_err /= 0) then |
480 |
> |
call handleError("cal_eam_forces()","MPI gather frho_row failure") |
481 |
> |
endif |
482 |
> |
call gather(dfrhodrho,dfrhodrho_row,plan_row, eam_err) |
483 |
> |
if (eam_err /= 0) then |
484 |
> |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
485 |
> |
endif |
486 |
> |
call gather(frho,frho_col,plan_col, eam_err) |
487 |
> |
if (eam_err /= 0) then |
488 |
> |
call handleError("cal_eam_forces()","MPI gather frho_col failure") |
489 |
> |
endif |
490 |
> |
call gather(dfrhodrho,dfrhodrho_col,plan_col, eam_err) |
491 |
> |
if (eam_err /= 0) then |
492 |
> |
call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
493 |
> |
endif |
494 |
|
|
495 |
+ |
if (nmflag) then |
496 |
+ |
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
497 |
+ |
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
498 |
+ |
endif |
499 |
+ |
#endif |
500 |
|
|
501 |
+ |
|
502 |
+ |
end subroutine calc_eam_prepair_Frho |
503 |
+ |
|
504 |
+ |
|
505 |
+ |
|
506 |
+ |
|
507 |
|
subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress) |
508 |
|
!Arguments |
509 |
|
integer, intent(in) :: atom1, atom2 |
513 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
514 |
|
logical, intent(in) :: do_pot, do_stress |
515 |
|
|
516 |
+ |
real( kind = dp ) :: drdx,drdy,drdz |
517 |
+ |
real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr |
518 |
+ |
real( kind = dp ) :: rha,drha,d2rha, dpha |
519 |
+ |
real( kind = dp ) :: rhb,drhb,d2rhb, dphb |
520 |
+ |
real( kind = dp ) :: dudr |
521 |
+ |
real( kind = dp ) :: rci,rcj |
522 |
+ |
real( kind = dp ) :: drhoidr,drhojdr |
523 |
+ |
real( kind = dp ) :: d2rhoidrdr |
524 |
+ |
real( kind = dp ) :: d2rhojdrdr |
525 |
+ |
real( kind = dp ) :: Fx,Fy,Fz |
526 |
+ |
real( kind = dp ) :: r,d2pha,phb,d2phb |
527 |
+ |
integer :: id1,id2 |
528 |
+ |
integer :: atype1,atype2 |
529 |
+ |
|
530 |
+ |
|
531 |
|
!Local Variables |
532 |
|
|
533 |
|
|
534 |
+ |
|
535 |
+ |
phab = 0.0E0_DP |
536 |
+ |
dvpdr = 0.0E0_DP |
537 |
+ |
d2vpdrdr = 0.0E0_DP |
538 |
+ |
|
539 |
+ |
|
540 |
|
if (rij .lt. EAM_rcut) then |
541 |
+ |
#ifdef IS_MPI |
542 |
+ |
!!!!! FIX ME |
543 |
+ |
atype1 = atid_row(atom1) |
544 |
+ |
#else |
545 |
+ |
atype1 = atid(atom1) |
546 |
+ |
#endif |
547 |
|
|
548 |
< |
r = dsqrt(rijsq) |
549 |
< |
efr(1,j) = -rxij |
550 |
< |
efr(2,j) = -ryij |
551 |
< |
efr(3,j) = -rzij |
552 |
< |
|
271 |
< |
|
548 |
> |
drdx = d(1)/rij |
549 |
> |
drdy = d(2)/rij |
550 |
> |
drdz = d(3)/rij |
551 |
> |
|
552 |
> |
|
553 |
|
call calc_eam_rho(r, rha, drha, d2rha, atype1) |
554 |
|
call calc_eam_phi(r, pha, dpha, d2pha, atype1) |
555 |
< |
rci = eam_rcut(eam_atype_map(atype1)) |
556 |
< |
#ifdef MPI |
557 |
< |
atype2 = ident_col(j) |
555 |
> |
! rci = eam_rcut(eam_atype_map(atom1)) |
556 |
> |
#ifdef IS_MPI |
557 |
> |
atype2 = atid_col(atom2) |
558 |
|
#else |
559 |
< |
atype2 = ident(j) |
559 |
> |
atype2 = atid(atom2) |
560 |
|
#endif |
561 |
< |
|
561 |
> |
|
562 |
|
call calc_eam_rho(r, rhb, drhb, d2rhb, atype2) |
563 |
|
call calc_eam_phi(r, phb, dphb, d2phb, atype2) |
564 |
< |
rcj = eam_rcut(eam_atype_map(atype2)) |
564 |
> |
! rcj = eam_rcut(eam_atype_map(atype2)) |
565 |
|
|
285 |
– |
phab = 0.0E0_DP |
286 |
– |
dvpdr = 0.0E0_DP |
287 |
– |
d2vpdrdr = 0.0E0_DP |
288 |
– |
|
566 |
|
if (r.lt.rci) then |
567 |
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
568 |
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
572 |
|
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
573 |
|
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
574 |
|
endif |
575 |
+ |
|
576 |
|
|
299 |
– |
|
577 |
|
if (r.lt.rcj) then |
578 |
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
579 |
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
583 |
|
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
584 |
|
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
585 |
|
endif |
586 |
< |
|
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 |
< |
|
586 |
> |
|
587 |
|
drhoidr = drha |
588 |
|
drhojdr = drhb |
589 |
|
|
590 |
|
d2rhoidrdr = d2rha |
591 |
|
d2rhojdrdr = d2rhb |
592 |
+ |
|
593 |
+ |
|
594 |
|
#ifdef MPI |
595 |
< |
dudr = drhojdr*dfrhodrho_row(i)+drhoidr*dfrhodrho_col(j) & |
595 |
> |
dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) & |
596 |
|
+ dvpdr |
597 |
< |
|
328 |
< |
if (nmflag) then |
329 |
< |
d2 = d2vpdrdr + & |
330 |
< |
d2rhoidrdr*dfrhodrho_col(j) + & |
331 |
< |
d2rhojdrdr*dfrhodrho_row(i) + & |
332 |
< |
drhoidr*drhoidr*d2frhodrhodrho_col(j) + & |
333 |
< |
drhojdr*drhojdr*d2frhodrhodrho_row(i) |
334 |
< |
endif |
597 |
> |
|
598 |
|
#else |
599 |
< |
dudr = drhojdr*dfrhodrho(i)+drhoidr*dfrhodrho(j) & |
599 |
> |
dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) & |
600 |
|
+ dvpdr |
601 |
|
|
339 |
– |
d2 = d2vpdrdr + & |
340 |
– |
d2rhoidrdr*dfrhodrho(j) + & |
341 |
– |
d2rhojdrdr*dfrhodrho(i) + & |
342 |
– |
drhoidr*drhoidr*d2frhodrhodrho(j) + & |
343 |
– |
drhojdr*drhojdr*d2frhodrhodrho(i) |
602 |
|
#endif |
603 |
|
|
604 |
+ |
fx = dudr * drdx |
605 |
+ |
fy = dudr * drdy |
606 |
+ |
fz = dudr * drdz |
607 |
|
|
347 |
– |
do dim = 1, 3 |
608 |
|
|
349 |
– |
drdx1 = efr(dim,j) / r |
350 |
– |
ftmp = dudr * drdx1 |
351 |
– |
|
609 |
|
#ifdef MPI |
610 |
< |
f_col(dim,j) = f_col(dim,j) - ftmp |
611 |
< |
f_row(dim,i) = f_row(dim,i) + ftmp |
612 |
< |
#else |
613 |
< |
f(dim,j) = f(dim,j) - ftmp |
357 |
< |
f(dim,i) = f(dim,i) + ftmp |
358 |
< |
#endif |
610 |
> |
if (do_pot) then |
611 |
> |
pot_Row(atom1) = pot_Row(atom1) + phab*0.5 |
612 |
> |
pot_Col(atom2) = pot_Col(atom2) + phab*0.5 |
613 |
> |
end if |
614 |
|
|
615 |
< |
if (nmflag) then |
616 |
< |
idim = 3 * (i-1) + dim |
617 |
< |
jdim = 3 * (j-1) + dim |
615 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
616 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
617 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
618 |
|
|
619 |
< |
do dim2 = 1, 3 |
619 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
620 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
621 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
622 |
> |
#else |
623 |
> |
if(do_pot) pot = pot + phab |
624 |
|
|
625 |
< |
kt1 = d2 * efr(dim,j) * efr(dim2,j)/r/r |
626 |
< |
kt2 = - dudr * efr(dim,j) * efr(dim2,j)/r/r/r |
625 |
> |
f(1,atom1) = f(1,atom1) + fx |
626 |
> |
f(2,atom1) = f(2,atom1) + fy |
627 |
> |
f(3,atom1) = f(3,atom1) + fz |
628 |
|
|
629 |
< |
if (dim.eq.dim2) then |
630 |
< |
kt3 = dudr / r |
631 |
< |
else |
632 |
< |
kt3 = 0.0E0_DP |
373 |
< |
endif |
629 |
> |
f(1,atom2) = f(1,atom2) - fx |
630 |
> |
f(2,atom2) = f(2,atom2) - fy |
631 |
> |
f(3,atom2) = f(3,atom2) - fz |
632 |
> |
#endif |
633 |
|
|
375 |
– |
! The factor of 2 below is to compensate for |
376 |
– |
! overcounting. |
377 |
– |
! Mass weighting is done separately... |
634 |
|
|
379 |
– |
ktmp = (kt1+kt2+kt3)/2.0E0_DP |
380 |
– |
idim2 = 3 * (i-1) + dim2 |
381 |
– |
jdim2 = 3 * (j-1) + dim2 |
635 |
|
|
383 |
– |
d(idim, idim2) = d(idim,idim2) + ktmp |
384 |
– |
d(idim2, idim) = d(idim2,idim) + ktmp |
636 |
|
|
637 |
< |
d(idim, jdim2) = d(idim,jdim2) - ktmp |
387 |
< |
d(idim2, jdim) = d(idim2,jdim) - ktmp |
637 |
> |
if (do_stress) then |
638 |
|
|
639 |
< |
d(jdim, idim2) = d(jdim,idim2) - ktmp |
640 |
< |
d(jdim2, idim) = d(jdim2,idim) - ktmp |
639 |
> |
#ifdef MPI |
640 |
> |
id1 = tagRow(atom1) |
641 |
> |
id2 = tagColumn(atom2) |
642 |
> |
#else |
643 |
> |
id1 = atom1 |
644 |
> |
id2 = atom2 |
645 |
> |
#endif |
646 |
|
|
647 |
< |
d(jdim, jdim2) = d(jdim,jdim2) + ktmp |
648 |
< |
d(jdim2, jdim) = d(jdim2,jdim) + ktmp |
647 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
648 |
> |
|
649 |
> |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
650 |
> |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
651 |
> |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
652 |
> |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
653 |
> |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
654 |
> |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
655 |
> |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
656 |
> |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
657 |
> |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
658 |
> |
virial_Temp = virial_Temp + & |
659 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
660 |
|
|
395 |
– |
enddo |
661 |
|
endif |
662 |
< |
enddo |
663 |
< |
|
662 |
> |
endif |
663 |
> |
|
664 |
|
endif |
400 |
– |
enddo |
401 |
– |
endif |
665 |
|
|
403 |
– |
enddo |
666 |
|
|
667 |
+ |
end subroutine calc_eam_pair |
668 |
|
|
669 |
+ |
!!$subroutine calc_eam_rho(r, rho, drho, d2rho, atype) |
670 |
+ |
!!$ |
671 |
+ |
!!$ ! include 'headers/sizes.h' |
672 |
+ |
!!$ |
673 |
+ |
!!$ |
674 |
+ |
!!$integer atype, etype, number_r |
675 |
+ |
!!$real( kind = DP ) :: r, rho, drho, d2rho |
676 |
+ |
!!$integer :: i |
677 |
+ |
!!$ |
678 |
+ |
!!$ |
679 |
+ |
!!$etype = eam_atype_map(atype) |
680 |
+ |
!!$ |
681 |
+ |
!!$if (r.lt.eam_rcut(etype)) then |
682 |
+ |
!!$number_r = eam_nr(etype) |
683 |
+ |
!!$call eam_splint(etype, number_r, eam_rvals, eam_rho_r, & |
684 |
+ |
!!$ eam_rho_r_pp, r, rho, drho, d2rho) |
685 |
+ |
!!$else |
686 |
+ |
!!$rho = 0.0E0_DP |
687 |
+ |
!!$drho = 0.0E0_DP |
688 |
+ |
!!$d2rho = 0.0E0_DP |
689 |
+ |
!!$endif |
690 |
+ |
!!$ |
691 |
+ |
!!$return |
692 |
+ |
!!$end subroutine calc_eam_rho |
693 |
+ |
!!$ |
694 |
+ |
!!$subroutine calc_eam_frho(dens, u, u1, u2, atype) |
695 |
+ |
!!$ |
696 |
+ |
!!$ ! include 'headers/sizes.h' |
697 |
+ |
!!$ |
698 |
+ |
!!$integer atype, etype, number_rho |
699 |
+ |
!!$real( kind = DP ) :: dens, u, u1, u2 |
700 |
+ |
!!$real( kind = DP ) :: rho_vals |
701 |
+ |
!!$ |
702 |
+ |
!!$etype = eam_atype_map(atype) |
703 |
+ |
!!$number_rho = eam_nrho(etype) |
704 |
+ |
!!$if (dens.lt.eam_rhovals(number_rho, etype)) then |
705 |
+ |
!!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
706 |
+ |
!!$ eam_f_rho_pp, dens, u, u1, u2) |
707 |
+ |
!!$else |
708 |
+ |
!!$rho_vals = eam_rhovals(number_rho,etype) |
709 |
+ |
!!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
710 |
+ |
!!$ eam_f_rho_pp, rho_vals, u, u1, u2) |
711 |
+ |
!!$endif |
712 |
+ |
!!$ |
713 |
+ |
!!$return |
714 |
+ |
!!$end subroutine calc_eam_frho |
715 |
+ |
!!$ |
716 |
+ |
!!$subroutine calc_eam_phi(r, phi, dphi, d2phi, atype) |
717 |
+ |
!!$ |
718 |
+ |
!!$ |
719 |
+ |
!!$ |
720 |
+ |
!!$ |
721 |
+ |
!!$integer atype, etype, number_r |
722 |
+ |
!!$real( kind = DP ) :: r, phi, dphi, d2phi |
723 |
+ |
!!$ |
724 |
+ |
!!$etype = eam_atype_map(atype) |
725 |
+ |
!!$ |
726 |
+ |
!!$if (r.lt.eam_rcut(etype)) then |
727 |
+ |
!!$number_r = eam_nr(etype) |
728 |
+ |
!!$call eam_splint(etype, number_r, eam_rvals, eam_phi_r, & |
729 |
+ |
!!$ eam_phi_r_pp, r, phi, dphi, d2phi) |
730 |
+ |
!!$else |
731 |
+ |
!!$phi = 0.0E0_DP |
732 |
+ |
!!$dphi = 0.0E0_DP |
733 |
+ |
!!$d2phi = 0.0E0_DP |
734 |
+ |
!!$endif |
735 |
+ |
!!$ |
736 |
+ |
!!$return |
737 |
+ |
!!$end subroutine calc_eam_phi |
738 |
|
|
739 |
|
|
740 |
< |
end subroutine calc_eam_pair |
740 |
> |
subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y) |
741 |
|
|
410 |
– |
subroutine calc_eam_rho(r, rho, drho, d2rho, atype) |
742 |
|
|
743 |
< |
! include 'headers/sizes.h' |
743 |
> |
integer :: atype, nx, j |
744 |
> |
real( kind = DP ), dimension(:) :: xa |
745 |
> |
real( kind = DP ), dimension(:) :: ya |
746 |
> |
real( kind = DP ), dimension(:) :: yppa |
747 |
> |
real( kind = DP ) :: x, y, dy, d2y |
748 |
> |
real( kind = DP ) :: del, h, a, b, c, d |
749 |
|
|
750 |
|
|
415 |
– |
integer atype, etype, number_r |
416 |
– |
real( kind = DP ) :: r, rho, drho, d2rho |
417 |
– |
integer :: i |
751 |
|
|
752 |
|
|
753 |
< |
etype = eam_atype_map(atype) |
753 |
> |
|
754 |
> |
! this spline code assumes that the x points are equally spaced |
755 |
> |
! do not attempt to use this code if they are not. |
756 |
> |
|
757 |
> |
|
758 |
> |
! find the closest point with a value below our own: |
759 |
> |
j = FLOOR(dble(nx-1) * (x - xa(1)) / (xa(nx) - xa(1))) + 1 |
760 |
|
|
761 |
< |
if (r.lt.eam_rcut(etype)) then |
762 |
< |
number_r = eam_nr(etype) |
763 |
< |
call eam_splint(etype, number_r, eam_rvals, eam_rho_r, & |
764 |
< |
eam_rho_r_pp, r, rho, drho, d2rho) |
765 |
< |
else |
766 |
< |
rho = 0.0E0_DP |
767 |
< |
drho = 0.0E0_DP |
768 |
< |
d2rho = 0.0E0_DP |
769 |
< |
endif |
761 |
> |
! check to make sure we're inside the spline range: |
762 |
> |
if ((j.gt.nx).or.(j.lt.1)) then |
763 |
> |
write(default_error,*) "EAM_splint: x is outside bounds of spline" |
764 |
> |
endif |
765 |
> |
! check to make sure we haven't screwed up the calculation of j: |
766 |
> |
if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then |
767 |
> |
if (j.ne.nx) then |
768 |
> |
write(default_error,*) "EAM_splint: x is outside bounding range" |
769 |
> |
endif |
770 |
> |
endif |
771 |
|
|
772 |
< |
return |
773 |
< |
end subroutine calc_eam_rho |
772 |
> |
del = xa(j+1) - x |
773 |
> |
h = xa(j+1) - xa(j) |
774 |
> |
|
775 |
> |
a = del / h |
776 |
> |
b = 1.0E0_DP - a |
777 |
> |
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
778 |
> |
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
779 |
> |
|
780 |
> |
y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1) |
781 |
> |
|
782 |
> |
dy = (ya(j+1)-ya(j))/h & |
783 |
> |
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP & |
784 |
> |
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP |
785 |
> |
|
786 |
> |
d2y = a*yppa(j) + b*yppa(j+1) |
787 |
|
|
788 |
< |
subroutine calc_eam_frho(dens, u, u1, u2, atype) |
788 |
> |
end subroutine eam_splint |
789 |
|
|
790 |
< |
! include 'headers/sizes.h' |
790 |
> |
subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary) |
791 |
|
|
792 |
< |
integer atype, etype, number_rho |
440 |
< |
real( kind = DP ) :: dens, u, u1, u2 |
441 |
< |
real( kind = DP ) :: rho_vals |
792 |
> |
|
793 |
|
|
443 |
– |
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 |
794 |
|
|
795 |
< |
return |
796 |
< |
end subroutine calc_eam_frho |
795 |
> |
! yp1 and ypn are the first derivatives of y at the two endpoints |
796 |
> |
! if boundary is 'L' the lower derivative is used |
797 |
> |
! if boundary is 'U' the upper derivative is used |
798 |
> |
! if boundary is 'B' then both derivatives are used |
799 |
> |
! if boundary is anything else, then both derivatives are assumed to be 0 |
800 |
> |
|
801 |
> |
integer :: nx, i, k, max_array_size |
802 |
> |
|
803 |
> |
real( kind = DP ), dimension(:) :: xa |
804 |
> |
real( kind = DP ), dimension(:) :: ya |
805 |
> |
real( kind = DP ), dimension(:) :: yppa |
806 |
> |
real( kind = DP ), dimension(size(xa)) :: u |
807 |
> |
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
808 |
> |
character boundary |
809 |
> |
|
810 |
> |
|
811 |
> |
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
812 |
> |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
813 |
> |
yppa(1) = -0.5E0_DP |
814 |
> |
u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-& |
815 |
> |
ya(1))/(xa(2)-xa(1))-yp1) |
816 |
> |
else |
817 |
> |
yppa(1) = 0.0E0_DP |
818 |
> |
u(1) = 0.0E0_DP |
819 |
> |
endif |
820 |
> |
|
821 |
> |
do i = 2, nx - 1 |
822 |
> |
sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1)) |
823 |
> |
p = sig * yppa(i-1) + 2.0E0_DP |
824 |
> |
yppa(i) = (sig - 1.0E0_DP) / p |
825 |
> |
u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - & |
826 |
> |
(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ & |
827 |
> |
(xa(i+1)-xa(i-1)) - sig * u(i-1))/p |
828 |
> |
enddo |
829 |
> |
|
830 |
> |
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
831 |
> |
(boundary.eq.'b').or.(boundary.eq.'B')) then |
832 |
> |
qn = 0.5E0_DP |
833 |
> |
un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* & |
834 |
> |
(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1))) |
835 |
> |
else |
836 |
> |
qn = 0.0E0_DP |
837 |
> |
un = 0.0E0_DP |
838 |
> |
endif |
839 |
|
|
840 |
< |
subroutine calc_eam_phi(r, phi, dphi, d2phi, atype) |
840 |
> |
yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP) |
841 |
> |
|
842 |
> |
do k = nx-1, 1, -1 |
843 |
> |
yppa(k)=yppa(k)*yppa(k+1)+u(k) |
844 |
> |
enddo |
845 |
|
|
846 |
+ |
end subroutine eam_spline |
847 |
|
|
848 |
|
|
849 |
|
|
462 |
– |
integer atype, etype, number_r |
463 |
– |
real( kind = DP ) :: r, phi, dphi, d2phi |
850 |
|
|
851 |
< |
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 |
851 |
> |
end module eam |