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Comparing trunk/OOPSE/libmdtools/calc_eam.F90 (file contents):
Revision 497 by chuckv, Mon Apr 14 21:16:37 2003 UTC vs.
Revision 882 by chuckv, Wed Dec 17 20:13:33 2003 UTC

#	Line 1 | Line 1
1	<	module calc_eam
2	<	use definitions, ONLY : DP
1	>	module eam
2	>	use definitions, ONLY : DP,default_error
3	>	use simulation
4		use force_globals
5	<	#ifdef MPI
5	>	use status
6	>	use atype_module
7	>	use Vector_class
8	>	#ifdef IS_MPI
9		use mpiSimulation
10		#endif
11	+	implicit none
12		PRIVATE
13
14
15		logical, save :: EAM_FF_initialized = .false.
16		integer, save :: EAM_Mixing_Policy
17	<	integer, save :: EAM_rcut
17	>	real(kind = dp), save :: EAM_rcut
18	>	logical, save :: haveRcut = .false.
19
20	+	character(len = statusMsgSize) :: errMesg
21	+	integer :: eam_err
22
23	+	character(len = 200) :: errMsg
24	+	character(len=*), parameter :: RoutineName =  "EAM MODULE"
25	+	!! Logical that determines if eam arrays should be zeroed
26	+	logical :: cleanme = .true.
27	+	logical :: nmflag  = .false.
28
29	+
30	+	type, private :: EAMtype
31	+	integer           :: eam_atype
32	+	real( kind = DP ) :: eam_dr
33	+	integer           :: eam_nr
34	+	integer           :: eam_nrho
35	+	real( kind = DP ) :: eam_lattice
36	+	real( kind = DP ) :: eam_drho
37	+	real( kind = DP ) :: eam_rcut
38	+	integer           :: eam_atype_map
39	+
40	+	real( kind = DP ), pointer, dimension(:) :: eam_rvals        => null()
41	+	real( kind = DP ), pointer, dimension(:) :: eam_rhovals      => null()
42	+	real( kind = DP ), pointer, dimension(:) :: eam_F_rho        => null()
43	+	real( kind = DP ), pointer, dimension(:) :: eam_Z_r          => null()
44	+	real( kind = DP ), pointer, dimension(:) :: eam_rho_r        => null()
45	+	real( kind = DP ), pointer, dimension(:) :: eam_phi_r        => null()
46	+	real( kind = DP ), pointer, dimension(:) :: eam_F_rho_pp     => null()
47	+	real( kind = DP ), pointer, dimension(:) :: eam_Z_r_pp       => null()
48	+	real( kind = DP ), pointer, dimension(:) :: eam_rho_r_pp     => null()
49	+	real( kind = DP ), pointer, dimension(:) :: eam_phi_r_pp     => null()
50	+	end type EAMtype
51
17	–	!! standard eam stuff
18	–	integer                                        :: n_eam_atypes
19	–	integer,           allocatable, dimension(:)   :: eam_atype
20	–	real( kind = DP ), allocatable, dimension(:)   :: eam_dr
21	–	integer, allocatable, dimension(:)   :: eam_nr
22	–	integer, allocatable, dimension(:)   :: eam_nrho
23	–	real( kind = DP ), allocatable, dimension(:)   :: eam_lattice
24	–	real( kind = DP ), allocatable, dimension(:)   :: eam_drho
25	–	integer          , allocatable, dimension(:)   :: eam_atype_map
26	–	real( kind = DP ), allocatable, dimension(:,:) :: eam_rvals
27	–	real( kind = DP ), allocatable, dimension(:,:) :: eam_rhovals
28	–	real( kind = DP ), allocatable, dimension(:)   :: eam_rcut
29	–	real( kind = DP ), allocatable, dimension(:,:) :: eam_F_rho
30	–	real( kind = DP ), allocatable, dimension(:,:) :: eam_Z_r
31	–	real( kind = DP ), allocatable, dimension(:,:) :: eam_rho_r
32	–	real( kind = DP ), allocatable, dimension(:,:) :: eam_phi_r
33	–	real( kind = DP ), allocatable, dimension(:,:) :: eam_F_rho_pp
34	–	real( kind = DP ), allocatable, dimension(:,:) :: eam_Z_r_pp
35	–	real( kind = DP ), allocatable, dimension(:,:) :: eam_rho_r_pp
36	–	real( kind = DP ), allocatable, dimension(:,:) :: eam_phi_r_pp
52
53	+	!! Arrays for derivatives used in force calculation
54	+	real( kind = dp), dimension(:), allocatable :: frho
55	+	real( kind = dp), dimension(:), allocatable :: rho
56
57	<	public :: init_EAM_FF
58	<	public :: EAM_new_rcut
41	<	public :: do_EAM_pair
57	>	real( kind = dp), dimension(:), allocatable :: dfrhodrho
58	>	real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho
59
60
61	+	!! Arrays for MPI storage
62	+	#ifdef IS_MPI
63	+	real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col
64	+	real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row
65	+	real( kind = dp),save, dimension(:), allocatable :: frho_row
66	+	real( kind = dp),save, dimension(:), allocatable :: frho_col
67	+	real( kind = dp),save, dimension(:), allocatable :: rho_row
68	+	real( kind = dp),save, dimension(:), allocatable :: rho_col
69	+	real( kind = dp),save, dimension(:), allocatable :: rho_tmp
70	+	real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col
71	+	real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row
72	+	#endif
73
74	<	contains
75	<	subroutine init_EAM_FF()
74	>	type, private :: EAMTypeList
75	>	integer           :: n_eam_types = 0
76	>	integer           :: currentAddition = 0
77	>
78	>	type (EAMtype), pointer  :: EAMParams(:) => null()
79	>	end type EAMTypeList
80
81
82	+	type (eamTypeList), save :: EAMList
83
84	<	character(len=80) :: eam_pot_file
51	<	integer :: i, j,  max_size, prev_max_size
52	<	integer :: number_rho, number_r
53	<	integer :: eam_unit
54	<	integer :: this_error
55	<	character(len=300) :: msg
56	<	integer, external :: nfiles
57	<	!for mpi
84	>	!! standard eam stuff
85
86
87	<	#ifdef MPI
88	<	if (node == 0)  &
89	<	n_eam_atypes = nfiles(trim(eam_pot_dir)//char(0))
87	>	public :: init_EAM_FF
88	>	public :: setCutoffEAM
89	>	public :: do_eam_pair
90	>	public :: newEAMtype
91	>	public :: calc_eam_prepair_rho
92	>	public :: calc_eam_preforce_Frho
93	>	public :: clean_EAM
94
95	<	call mpi_bcast(n_eam_atypes,1,mpi_integer,0,mpi_comm_world,mpi_err)
65	<	if (n_eam_atypes == -1) then
66	<	call error("INITIALIZE_EAM","NO EAM potentials found!")
67	<	endif
68	<	write(msg,'(a5,i4,a12,i5,a14)') 'Node: ',node,' reading ...', &
69	<	n_eam_atypes, ' eam atom types'
70	<	call info('INITIALIZE_EAM', trim(msg))
71	<	#else
72	<	n_eam_atypes = nfiles(trim(eam_pot_dir)//char(0))
73	<	if (n_eam_atypes == -1) then
74	<	call error("INITIALIZE_EAM","NO EAM potentials found!")
75	<	endif
95	>	contains
96
77	–	write(msg,'(a12,i5,a14)') ' Reading ...', &
78	–	n_eam_atypes, ' eam atom types'
79	–	call info('INITIALIZE_EAM', trim(msg))
80	–	#endif
97
98	+	subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,&
99	+	eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,&
100	+	eam_ident,status)
101	+	real (kind = dp )                      :: lattice_constant
102	+	integer                                :: eam_nrho
103	+	real (kind = dp )                      :: eam_drho
104	+	integer                                :: eam_nr
105	+	real (kind = dp )                      :: eam_dr
106	+	real (kind = dp )                      :: rcut
107	+	real (kind = dp ), dimension(eam_nr)   :: eam_Z_r
108	+	real (kind = dp ), dimension(eam_nr)   :: eam_rho_r
109	+	real (kind = dp ), dimension(eam_nrho) :: eam_F_rho
110	+	integer                                :: eam_ident
111	+	integer                                :: status
112
113	<	call allocate_eam_atype(n_eam_atypes)
113	>	integer                                :: nAtypes
114	>	integer                                :: maxVals
115	>	integer                                :: alloc_stat
116	>	integer                                :: current
117	>	integer,pointer                        :: Matchlist(:) => null()
118
119	+	status = 0
120
121
122	<	!! get largest number of data points for any potential
123	<	#ifdef MPI
124	<	if (node == 0) then
125	<	#endif
126	<	prev_max_size = 0
127	<	do i = 1, n_eam_atypes
128	<	call getfilename(i, eam_pot_file)
129	<	max_size = max(get_eam_sizes( &
130	<	trim(eam_pot_dir) // '/' // eam_pot_file), &
96	<	prev_max_size)
97	<	prev_max_size = max_size
98	<	end do
99	<	#ifdef MPI
122	>	!! Assume that atypes has already been set and get the total number of types in atypes
123	>	!! Also assume that every member of atypes is a EAM model.
124	>
125	>
126	>	! check to see if this is the first time into
127	>	if (.not.associated(EAMList%EAMParams)) then
128	>	call getMatchingElementList(atypes, "is_EAM", .true., nAtypes, MatchList)
129	>	EAMList%n_eam_types = nAtypes
130	>	allocate(EAMList%EAMParams(nAtypes))
131		end if
132
133	+	EAMList%currentAddition = EAMList%currentAddition + 1
134	+	current = EAMList%currentAddition
135	+
136
137	<	call mpi_bcast(max_size,1,mpi_integer,0,mpi_comm_world,mpi_err)
138	<	#endif
137	>	call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
138	>	if (alloc_stat /= 0) then
139	>	status = -1
140	>	return
141	>	end if
142
143	<	call allocate_eam_module(n_eam_atypes,max_size)
144	<	allocate(eam_atype_map(get_max_atype()))
143	>	! this is a possible bug, we assume a correspondence between the vector atypes and
144	>	! EAMAtypes
145	>
146	>	EAMList%EAMParams(current)%eam_atype    = eam_ident
147	>	EAMList%EAMParams(current)%eam_lattice  = lattice_constant
148	>	EAMList%EAMParams(current)%eam_nrho     = eam_nrho
149	>	EAMList%EAMParams(current)%eam_drho     = eam_drho
150	>	EAMList%EAMParams(current)%eam_nr       = eam_nr
151	>	EAMList%EAMParams(current)%eam_dr       = eam_dr
152	>	EAMList%EAMParams(current)%eam_rcut     = rcut
153	>	EAMList%EAMParams(current)%eam_Z_r      = eam_Z_r
154	>	EAMList%EAMParams(current)%eam_rho_r    = eam_rho_r
155	>	EAMList%EAMParams(current)%eam_F_rho    = eam_F_rho
156
157	<	#ifdef MPI
110	<	if (node == 0) then
111	<	#endif
112	<	do i = 1, n_eam_atypes
113	<	call getfilename(i, eam_pot_file)
114	<	call read_eam_pot(i,trim(eam_pot_dir) // '/' // eam_pot_file, &
115	<	this_error)
157	>	end subroutine newEAMtype
158
117	–	do j = 1, eam_nr(i)
118	–	eam_rvals(j,i) = dble(j-1)*eam_dr(i)
119	–	enddo
159
121	–	do j = 1, eam_nrho(i)
122	–	eam_rhovals(j,i) = dble(j-1)*eam_drho(i)
123	–	enddo
160
161	+	subroutine init_EAM_FF(status)
162	+	integer :: status
163	+	integer :: i,j
164	+	real(kind=dp) :: current_rcut_max
165	+	integer :: alloc_stat
166	+	integer :: number_r, number_rho
167	+
168	+
169	+	status = 0
170	+	if (EAMList%currentAddition == 0) then
171	+	call handleError("init_EAM_FF","No members in EAMList")
172	+	status = -1
173	+	return
174	+	end if
175	+
176	+
177	+	do i = 1, EAMList%currentAddition
178	+
179	+	! Build array of r values
180	+
181	+	do j = 1,EAMList%EAMParams(i)%eam_nr
182	+	EAMList%EAMParams(i)%eam_rvals(j) = &
183	+	real(j-1,kind=dp)* &
184	+	EAMList%EAMParams(i)%eam_dr
185	+	end do
186	+	! Build array of rho values
187	+	do j = 1,EAMList%EAMParams(i)%eam_nrho
188	+	EAMList%EAMParams(i)%eam_rhovals(j) = &
189	+	real(j-1,kind=dp)* &
190	+	EAMList%EAMParams(i)%eam_drho
191	+	end do
192		! convert from eV to kcal / mol:
193	<	do j = 1, eam_nrho(i)
127	<	eam_F_rho(j,i) = eam_F_rho(j,i)*23.06054E0_DP
128	<	enddo
193	>	EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP
194
195		! precompute the pair potential and get it into kcal / mol:
196	<	eam_phi_r(1,i) = 0.0E0_DP
197	<	do j = 2, eam_nr(i)
198	<	eam_phi_r(j,i) = (eam_Z_r(j,i)**2)/eam_rvals(j,i)
199	<	eam_phi_r(j,i) = eam_phi_r(j,i)*331.999296E0_DP
196	>	EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP
197	>	do j = 2, EAMList%EAMParams(i)%eam_nr
198	>	EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j)
199	>	EAMList%EAMParams(i)%eam_phi_r(j) =  EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP
200		enddo
136	–
201		end do
202	<	#ifdef MPI
139	<	call info('INITIALIZE_EAM','NODE 0: Distributing spline arrays')
140	<	endif
202	>
203
204	<	call mpi_bcast(this_error,n_eam_atypes,mpi_integer,0, &
205	<	mpi_comm_world,mpi_err)
206	<	if (this_error /= 0) then
207	<	call error('INITIALIZE_EAM',"Cannot read eam files")
208	<	endif
204	>	do i = 1,  EAMList%currentAddition
205	>	number_r   = EAMList%EAMParams(i)%eam_nr
206	>	number_rho = EAMList%EAMParams(i)%eam_nrho
207	>
208	>	call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
209	>	EAMList%EAMParams(i)%eam_rho_r, &
210	>	EAMList%EAMParams(i)%eam_rho_r_pp, &
211	>	0.0E0_DP, 0.0E0_DP, 'N')
212	>	call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
213	>	EAMList%EAMParams(i)%eam_Z_r, &
214	>	EAMList%EAMParams(i)%eam_Z_r_pp, &
215	>	0.0E0_DP, 0.0E0_DP, 'N')
216	>	call eam_spline(number_rho, EAMList%EAMParams(i)%eam_rhovals, &
217	>	EAMList%EAMParams(i)%eam_F_rho, &
218	>	EAMList%EAMParams(i)%eam_F_rho_pp, &
219	>	0.0E0_DP, 0.0E0_DP, 'N')
220	>	call eam_spline(number_r, EAMList%EAMParams(i)%eam_rvals, &
221	>	EAMList%EAMParams(i)%eam_phi_r, &
222	>	EAMList%EAMParams(i)%eam_phi_r_pp, &
223	>	0.0E0_DP, 0.0E0_DP, 'N')
224	>	enddo
225
226	<	call mpi_bcast(eam_atype,n_eam_atypes,mpi_integer,0, &
227	<	mpi_comm_world,mpi_err)
226	>	!       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
227	>	!! find the smallest rcut for any eam atype
228	>	!       do i = 2, EAMList%currentAddition
229	>	!          current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
230	>	!       end do
231
232	<	!! distribute values to cluster......
233	<	call mpi_bcast(eam_nr,n_eam_atypes,mpi_integer,&
234	<	0,mpi_comm_world,mpi_err)
235	<	call mpi_bcast(eam_nrho,n_eam_atypes,mpi_integer,&
236	<	0,mpi_comm_world,mpi_err)
237	<	call mpi_bcast(eam_rvals,n_eam_atypes*max_size,mpi_double_precision, &
238	<	0,mpi_comm_world,mpi_err)
239	<	call mpi_bcast(eam_rcut,n_eam_atypes,mpi_double_precision, &
240	<	0,mpi_comm_world,mpi_err)
241	<	call mpi_bcast(eam_rhovals,n_eam_atypes*max_size,mpi_double_precision, &
242	<	0,mpi_comm_world,mpi_err)
232	>	!       EAM_rcut = current_rcut_max
233	>	!       EAM_rcut_orig = current_rcut_max
234	>	!       do i = 1, EAMList%currentAddition
235	>	!          EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i
236	>	!       end do
237	>	!! Allocate arrays for force calculation
238	>
239	>	call allocateEAM(alloc_stat)
240	>	if (alloc_stat /= 0 ) then
241	>	write(*,*) "allocateEAM failed"
242	>	status = -1
243	>	return
244	>	endif
245	>
246	>	end subroutine init_EAM_FF
247
248	<	!! distribute arrays
249	<	call mpi_bcast(eam_rho_r,n_eam_atypes*max_size,mpi_double_precision, &
250	<	0,mpi_comm_world,mpi_err)
251	<	call mpi_bcast(eam_Z_r,n_eam_atypes*max_size,mpi_double_precision, &
167	<	0,mpi_comm_world,mpi_err)
168	<	call mpi_bcast(eam_F_rho,n_eam_atypes*max_size,mpi_double_precision, &
169	<	0,mpi_comm_world,mpi_err)
170	<	call mpi_bcast(eam_phi_r,n_eam_atypes*max_size,mpi_double_precision, &
171	<	0,mpi_comm_world,mpi_err)
248	>	!! routine checks to see if array is allocated, deallocates array if allocated
249	>	!! and then creates the array to the required size
250	>	subroutine allocateEAM(status)
251	>	integer, intent(out) :: status
252
253	+	integer :: nlocal
254	+	#ifdef IS_MPI
255	+	integer :: nrow
256	+	integer :: ncol
257		#endif
258	<	call info('INITIALIZE_EAM', 'creating splines')
258	>	integer :: alloc_stat
259
176	–	do i = 1, n_eam_atypes
177	–	number_r = eam_nr(i)
178	–	number_rho = eam_nrho(i)
260
261	<	call eam_spline(i, number_r, eam_rvals, eam_rho_r, eam_rho_r_pp, &
262	<	0.0E0_DP, 0.0E0_DP, 'N')
263	<	call eam_spline(i, number_r, eam_rvals, eam_Z_r, eam_Z_r_pp, &
264	<	0.0E0_DP, 0.0E0_DP, 'N')
265	<	call eam_spline(i, number_rho, eam_rhovals, eam_F_rho, eam_F_rho_pp, &
266	<	0.0E0_DP, 0.0E0_DP, 'N')
186	<	call eam_spline(i, number_r, eam_rvals, eam_phi_r, eam_phi_r_pp, &
187	<	0.0E0_DP, 0.0E0_DP, 'N')
188	<	enddo
261	>	nlocal = getNlocal()
262	>	status = 0
263	>	#ifdef IS_MPI
264	>	nrow = getNrow(plan_row)
265	>	ncol = getNcol(plan_col)
266	>	#endif
267
268	<	do i = 1, n_eam_atypes
269	<	eam_atype_map(eam_atype(i)) = i
270	<	end do
268	>	if (allocated(frho)) deallocate(frho)
269	>	allocate(frho(nlocal),stat=alloc_stat)
270	>	if (alloc_stat /= 0) then
271	>	status = -1
272	>	return
273	>	end if
274	>	if (allocated(rho)) deallocate(rho)
275	>	allocate(rho(nlocal),stat=alloc_stat)
276	>	if (alloc_stat /= 0) then
277	>	status = -1
278	>	return
279	>	end if
280
281	+	if (allocated(dfrhodrho)) deallocate(dfrhodrho)
282	+	allocate(dfrhodrho(nlocal),stat=alloc_stat)
283	+	if (alloc_stat /= 0) then
284	+	status = -1
285	+	return
286	+	end if
287
288	+	if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho)
289	+	allocate(d2frhodrhodrho(nlocal),stat=alloc_stat)
290	+	if (alloc_stat /= 0) then
291	+	status = -1
292	+	return
293	+	end if
294	+
295	+	#ifdef IS_MPI
296
297	<	call info('INITIALIZE_EAM','Done creating splines')
297	>	if (allocated(rho_tmp)) deallocate(rho_tmp)
298	>	allocate(rho_tmp(nlocal),stat=alloc_stat)
299	>	if (alloc_stat /= 0) then
300	>	status = -1
301	>	return
302	>	end if
303
198	–	return
199	–	end subroutine initialize_eam
304
305	+	if (allocated(frho_row)) deallocate(frho_row)
306	+	allocate(frho_row(nrow),stat=alloc_stat)
307	+	if (alloc_stat /= 0) then
308	+	status = -1
309	+	return
310	+	end if
311	+	if (allocated(rho_row)) deallocate(rho_row)
312	+	allocate(rho_row(nrow),stat=alloc_stat)
313	+	if (alloc_stat /= 0) then
314	+	status = -1
315	+	return
316	+	end if
317	+	if (allocated(dfrhodrho_row)) deallocate(dfrhodrho_row)
318	+	allocate(dfrhodrho_row(nrow),stat=alloc_stat)
319	+	if (alloc_stat /= 0) then
320	+	status = -1
321	+	return
322	+	end if
323	+	if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row)
324	+	allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat)
325	+	if (alloc_stat /= 0) then
326	+	status = -1
327	+	return
328	+	end if
329
202	–	subroutine allocate_eam_atype(n_size_atype)
203	–	integer, intent(in) :: n_size_atype
330
331	<	allocate(eam_atype(n_size_atype))
206	<	allocate(eam_drho(n_size_atype))
207	<	allocate(eam_dr(n_size_atype))
208	<	allocate(eam_nr(n_size_atype))
209	<	allocate(eam_nrho(n_size_atype))
210	<	allocate(eam_lattice(n_size_atype))
211	<	allocate(eam_rcut(n_size_atype))
331	>	! Now do column arrays
332
333	<	end subroutine allocate_eam_atype
333	>	if (allocated(frho_col)) deallocate(frho_col)
334	>	allocate(frho_col(ncol),stat=alloc_stat)
335	>	if (alloc_stat /= 0) then
336	>	status = -1
337	>	return
338	>	end if
339	>	if (allocated(rho_col)) deallocate(rho_col)
340	>	allocate(rho_col(ncol),stat=alloc_stat)
341	>	if (alloc_stat /= 0) then
342	>	status = -1
343	>	return
344	>	end if
345	>	if (allocated(dfrhodrho_col)) deallocate(dfrhodrho_col)
346	>	allocate(dfrhodrho_col(ncol),stat=alloc_stat)
347	>	if (alloc_stat /= 0) then
348	>	status = -1
349	>	return
350	>	end if
351	>	if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col)
352	>	allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat)
353	>	if (alloc_stat /= 0) then
354	>	status = -1
355	>	return
356	>	end if
357	>
358	>	#endif
359
360	<	subroutine allocate_eam_module(n_size_atype,n_eam_points)
216	<	integer, intent(in) :: n_eam_points
217	<	integer, intent(in) :: n_size_atype
360	>	end subroutine allocateEAM
361
362	<	allocate(eam_rvals(n_eam_points,n_size_atype))
363	<	allocate(eam_rhovals(n_eam_points,n_size_atype))
364	<	allocate(eam_F_rho(n_eam_points,n_size_atype))
365	<	allocate(eam_Z_r(n_eam_points,n_size_atype))
366	<	allocate(eam_rho_r(n_eam_points,n_size_atype))
367	<	allocate(eam_phi_r(n_eam_points,n_size_atype))
368	<	allocate(eam_F_rho_pp(n_eam_points,n_size_atype))
226	<	allocate(eam_Z_r_pp(n_eam_points,n_size_atype))
227	<	allocate(eam_rho_r_pp(n_eam_points,n_size_atype))
228	<	allocate(eam_phi_r_pp(n_eam_points,n_size_atype))
362	>	!! C sets rcut to be the largest cutoff of any atype
363	>	!! present in this simulation. Doesn't include all atypes
364	>	!! sim knows about, just those in the simulation.
365	>	subroutine setCutoffEAM(rcut, status)
366	>	real(kind=dp) :: rcut
367	>	integer :: status
368	>	status = 0
369
370	<	end subroutine allocate_eam_module
370	>	EAM_rcut = rcut
371
372	<	subroutine deallocate_eam_module()
372	>	end subroutine setCutoffEAM
373
234	–	deallocate(eam_atype)
235	–	deallocate(eam_drho)
236	–	deallocate(eam_dr)
237	–	deallocate(eam_nr)
238	–	deallocate(eam_nrho)
239	–	deallocate(eam_lattice)
240	–	deallocate(eam_atype_map)
241	–	deallocate(eam_rvals)
242	–	deallocate(eam_rhovals)
243	–	deallocate(eam_rcut)
244	–	deallocate(eam_Z_r)
245	–	deallocate(eam_rho_r)
246	–	deallocate(eam_phi_r)
247	–	deallocate(eam_F_rho_pp)
248	–	deallocate(eam_Z_r_pp)
249	–	deallocate(eam_rho_r_pp)
250	–	deallocate(eam_phi_r_pp)
374
375	<	end subroutine deallocate_eam_module
375	>
376	>	subroutine clean_EAM()
377	>
378	>	! clean non-IS_MPI first
379	>	frho = 0.0_dp
380	>	rho  = 0.0_dp
381	>	dfrhodrho = 0.0_dp
382	>	! clean MPI if needed
383	>	#ifdef IS_MPI
384	>	frho_row = 0.0_dp
385	>	frho_col = 0.0_dp
386	>	rho_row  = 0.0_dp
387	>	rho_col  = 0.0_dp
388	>	rho_tmp  = 0.0_dp
389	>	dfrhodrho_row = 0.0_dp
390	>	dfrhodrho_col = 0.0_dp
391	>	#endif
392	>	end subroutine clean_EAM
393	>
394	>
395	>
396	>	subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat)
397	>	integer, intent(in)          :: eam_n_rho
398	>	integer, intent(in)          :: eam_n_r
399	>	type (EAMType)               :: thisEAMType
400	>	integer, optional   :: stat
401	>	integer             :: alloc_stat
402	>
403	>
404	>
405	>	if (present(stat)) stat = 0
406	>
407	>	allocate(thisEAMType%eam_rvals(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_rhovals(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_F_rho(eam_n_rho),stat=alloc_stat)
418	>	if (alloc_stat /= 0 ) then
419	>	if (present(stat)) stat = -1
420	>	return
421	>	end if
422	>	allocate(thisEAMType%eam_Z_r(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_rho_r(eam_n_r),stat=alloc_stat)
428	>	if (alloc_stat /= 0 ) then
429	>	if (present(stat)) stat = -1
430	>	return
431	>	end if
432	>	allocate(thisEAMType%eam_phi_r(eam_n_r),stat=alloc_stat)
433	>	if (alloc_stat /= 0 ) then
434	>	if (present(stat)) stat = -1
435	>	return
436	>	end if
437	>	allocate(thisEAMType%eam_F_rho_pp(eam_n_rho),stat=alloc_stat)
438	>	if (alloc_stat /= 0 ) then
439	>	if (present(stat)) stat = -1
440	>	return
441	>	end if
442	>	allocate(thisEAMType%eam_Z_r_pp(eam_n_r),stat=alloc_stat)
443	>	if (alloc_stat /= 0 ) then
444	>	if (present(stat)) stat = -1
445	>	return
446	>	end if
447	>	allocate(thisEAMType%eam_rho_r_pp(eam_n_r),stat=alloc_stat)
448	>	if (alloc_stat /= 0 ) then
449	>	if (present(stat)) stat = -1
450	>	return
451	>	end if
452	>	allocate(thisEAMType%eam_phi_r_pp(eam_n_r),stat=alloc_stat)
453	>	if (alloc_stat /= 0 ) then
454	>	if (present(stat)) stat = -1
455	>	return
456	>	end if
457	>
458	>
459	>	end subroutine allocate_EAMType
460	>
461	>
462	>	subroutine deallocate_EAMType(thisEAMType)
463	>	type (EAMtype), pointer :: thisEAMType
464	>
465	>	! free Arrays in reverse order of allocation...
466	>	deallocate(thisEAMType%eam_phi_r_pp)
467	>	deallocate(thisEAMType%eam_rho_r_pp)
468	>	deallocate(thisEAMType%eam_Z_r_pp)
469	>	deallocate(thisEAMType%eam_F_rho_pp)
470	>	deallocate(thisEAMType%eam_phi_r)
471	>	deallocate(thisEAMType%eam_rho_r)
472	>	deallocate(thisEAMType%eam_Z_r)
473	>	deallocate(thisEAMType%eam_F_rho)
474	>	deallocate(thisEAMType%eam_rhovals)
475	>	deallocate(thisEAMType%eam_rvals)
476	>
477	>	end subroutine deallocate_EAMType
478	>
479	>	!! Calculates rho_r
480	>	subroutine calc_eam_prepair_rho(atom1,atom2,d,r,rijsq)
481	>	integer :: atom1,atom2
482	>	real(kind = dp), dimension(3) :: d
483	>	real(kind = dp), intent(inout)               :: r
484	>	real(kind = dp), intent(inout)               :: rijsq
485	>	! value of electron density rho do to atom i at atom j
486	>	real(kind = dp) :: rho_i_at_j
487	>	! value of electron density rho do to atom j at atom i
488	>	real(kind = dp) :: rho_j_at_i
489	>
490	>	! we don't use the derivatives, dummy variables
491	>	real( kind = dp) :: drho,d2rho
492	>	integer :: eam_err
493	>
494	>	integer :: myid_atom1
495	>	integer :: myid_atom2
496	>
497	>	! check to see if we need to be cleaned at the start of a force loop
498	>
499	>
500	>
501	>
502	>	#ifdef IS_MPI
503	>	myid_atom1 = atid_Row(atom1)
504	>	myid_atom2 = atid_Col(atom2)
505	>	#else
506	>	myid_atom1 = atid(atom1)
507	>	myid_atom2 = atid(atom2)
508	>	#endif
509	>
510	>	if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
511	>
512	>
513	>
514	>	call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, &
515	>	EAMList%EAMParams(myid_atom1)%eam_rvals, &
516	>	EAMList%EAMParams(myid_atom1)%eam_rho_r, &
517	>	EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, &
518	>	r, rho_i_at_j,drho,d2rho)
519	>
520	>
521	>
522	>	#ifdef  IS_MPI
523	>	rho_col(atom2) = rho_col(atom2) + rho_i_at_j
524	>	#else
525	>	rho(atom2) = rho(atom2) + rho_i_at_j
526	>	#endif
527	>	!       write(*,*) atom1,atom2,r,rho_i_at_j
528	>	endif
529	>
530	>	if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
531	>	call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, &
532	>	EAMList%EAMParams(myid_atom2)%eam_rvals, &
533	>	EAMList%EAMParams(myid_atom2)%eam_rho_r, &
534	>	EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, &
535	>	r, rho_j_at_i,drho,d2rho)
536	>
537	>
538	>
539	>
540	>	#ifdef  IS_MPI
541	>	rho_row(atom1) = rho_row(atom1) + rho_j_at_i
542	>	#else
543	>	rho(atom1) = rho(atom1) + rho_j_at_i
544	>	#endif
545	>	endif
546	>
547	>
548	>
549	>
550	>
551	>
552	>	end subroutine calc_eam_prepair_rho
553	>
554	>
555	>
556	>
557	>	!! Calculate the functional F(rho) for all local atoms
558	>	subroutine calc_eam_preforce_Frho(nlocal,pot)
559	>	integer :: nlocal
560	>	real(kind=dp) :: pot
561	>	integer :: i,j
562	>	integer :: atom
563	>	real(kind=dp) :: U,U1,U2
564	>	integer :: atype1
565	>	integer :: me
566	>	integer :: n_rho_points
567
568	+
569	+	cleanme = .true.
570	+	!! Scatter the electron density from  pre-pair calculation back to local atoms
571	+	#ifdef IS_MPI
572	+	call scatter(rho_row,rho,plan_row,eam_err)
573	+	if (eam_err /= 0 ) then
574	+	write(errMsg,*) " Error scattering rho_row into rho"
575	+	call handleError(RoutineName,errMesg)
576	+	endif
577	+	call scatter(rho_col,rho_tmp,plan_col,eam_err)
578	+	if (eam_err /= 0 ) then
579	+	write(errMsg,*) " Error scattering rho_col into rho"
580	+	call handleError(RoutineName,errMesg)
581	+	endif
582
583	<	subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
584	<	!Arguments
583	>	rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal)
584	>	#endif
585	>
586	>
587	>
588	>	!! Calculate F(rho) and derivative
589	>	do atom = 1, nlocal
590	>	me = atid(atom)
591	>	n_rho_points = EAMList%EAMParams(me)%eam_nrho
592	>	!  Check to see that the density is not greater than the larges rho we have calculated
593	>	if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then
594	>	call eam_splint(n_rho_points, &
595	>	EAMList%EAMParams(me)%eam_rhovals, &
596	>	EAMList%EAMParams(me)%eam_f_rho, &
597	>	EAMList%EAMParams(me)%eam_f_rho_pp, &
598	>	rho(atom), & ! Actual Rho
599	>	u, u1, u2)
600	>	else
601	>	! Calculate F(rho with the largest available rho value
602	>	call eam_splint(n_rho_points, &
603	>	EAMList%EAMParams(me)%eam_rhovals, &
604	>	EAMList%EAMParams(me)%eam_f_rho, &
605	>	EAMList%EAMParams(me)%eam_f_rho_pp, &
606	>	EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho
607	>	u,u1,u2)
608	>	end if
609	>
610	>
611	>	frho(atom) = u
612	>	dfrhodrho(atom) = u1
613	>	d2frhodrhodrho(atom) = u2
614	>	pot = pot + u
615	>
616	>	enddo
617	>
618	>
619	>
620	>	#ifdef IS_MPI
621	>	!! communicate f(rho) and derivatives back into row and column arrays
622	>	call gather(frho,frho_row,plan_row, eam_err)
623	>	if (eam_err /=  0) then
624	>	call handleError("cal_eam_forces()","MPI gather frho_row failure")
625	>	endif
626	>	call gather(dfrhodrho,dfrhodrho_row,plan_row, eam_err)
627	>	if (eam_err /=  0) then
628	>	call handleError("cal_eam_forces()","MPI gather dfrhodrho_row failure")
629	>	endif
630	>	call gather(frho,frho_col,plan_col, eam_err)
631	>	if (eam_err /=  0) then
632	>	call handleError("cal_eam_forces()","MPI gather frho_col failure")
633	>	endif
634	>	call gather(dfrhodrho,dfrhodrho_col,plan_col, eam_err)
635	>	if (eam_err /=  0) then
636	>	call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure")
637	>	endif
638	>
639	>
640	>
641	>
642	>
643	>	if (nmflag) then
644	>	call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row)
645	>	call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col)
646	>	endif
647	>	#endif
648	>
649	>
650	>	end subroutine calc_eam_preforce_Frho
651	>
652	>
653	>
654	>
655	>	!! Does EAM pairwise Force calculation.
656	>	subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
657	>	!Arguments
658		integer, intent(in) ::  atom1, atom2
659		real( kind = dp ), intent(in) :: rij, r2
660		real( kind = dp ) :: pot
661		real( kind = dp ), dimension(3,getNlocal()) :: f
662		real( kind = dp ), intent(in), dimension(3) :: d
663		logical, intent(in) :: do_pot, do_stress
664	+
665	+	real( kind = dp ) :: drdx,drdy,drdz
666	+	real( kind = dp ) :: d2
667	+	real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr
668	+	real( kind = dp ) :: rha,drha,d2rha, dpha
669	+	real( kind = dp ) :: rhb,drhb,d2rhb, dphb
670	+	real( kind = dp ) :: dudr
671	+	real( kind = dp ) :: rci,rcj
672	+	real( kind = dp ) :: drhoidr,drhojdr
673	+	real( kind = dp ) :: d2rhoidrdr
674	+	real( kind = dp ) :: d2rhojdrdr
675	+	real( kind = dp ) :: Fx,Fy,Fz
676	+	real( kind = dp ) :: r,d2pha,phb,d2phb
677
678	+	integer :: id1,id2
679	+	integer  :: mytype_atom1
680	+	integer  :: mytype_atom2
681	+
682		!Local Variables
683
684	+	! write(*,*) "Frho: ", Frho(atom1)
685
686	+	phab = 0.0E0_DP
687	+	dvpdr = 0.0E0_DP
688	+	d2vpdrdr = 0.0E0_DP
689	+
690		if (rij .lt. EAM_rcut) then
691	+	#ifdef IS_MPI
692	+	!!!!! FIX ME
693	+	mytype_atom1 = atid_row(atom1)
694	+	#else
695	+	mytype_atom1 = atid(atom1)
696	+	#endif
697	+
698	+	drdx = d(1)/rij
699	+	drdy = d(2)/rij
700	+	drdz = d(3)/rij
701	+
702
703	<	r = dsqrt(rijsq)
704	<	efr(1,j) = -rxij
705	<	efr(2,j) = -ryij
706	<	efr(3,j) = -rzij
703	>	call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
704	>	EAMList%EAMParams(mytype_atom1)%eam_rvals, &
705	>	EAMList%EAMParams(mytype_atom1)%eam_rho_r, &
706	>	EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, &
707	>	rij, rha,drha,d2rha)
708
709	+	!! Calculate Phi(r) for atom1.
710	+	call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
711	+	EAMList%EAMParams(mytype_atom1)%eam_rvals, &
712	+	EAMList%EAMParams(mytype_atom1)%eam_phi_r, &
713	+	EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, &
714	+	rij, pha,dpha,d2pha)
715
716	<	call calc_eam_rho(r, rha, drha, d2rha, atype1)
717	<	call calc_eam_phi(r, pha, dpha, d2pha, atype1)
718	<	rci = eam_rcut(eam_atype_map(atype1))
719	<	#ifdef MPI
720	<	atype2 = ident_col(j)
716	>
717	>	! get cutoff for atom 1
718	>	rci = EAMList%EAMParams(mytype_atom1)%eam_rcut
719	>	#ifdef IS_MPI
720	>	mytype_atom2 = atid_col(atom2)
721		#else
722	<	atype2 = ident(j)
722	>	mytype_atom2 = atid(atom2)
723		#endif
724
725	<	call calc_eam_rho(r, rhb, drhb, d2rhb, atype2)
726	<	call calc_eam_phi(r, phb, dphb, d2phb, atype2)
727	<	rcj = eam_rcut(eam_atype_map(atype2))
725	>	! Calculate rho,drho and d2rho for atom1
726	>	call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
727	>	EAMList%EAMParams(mytype_atom2)%eam_rvals, &
728	>	EAMList%EAMParams(mytype_atom2)%eam_rho_r, &
729	>	EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, &
730	>	rij, rhb,drhb,d2rhb)
731
732	<	phab = 0.0E0_DP
733	<	dvpdr = 0.0E0_DP
734	<	d2vpdrdr = 0.0E0_DP
732	>	!! Calculate Phi(r) for atom2.
733	>	call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
734	>	EAMList%EAMParams(mytype_atom2)%eam_rvals, &
735	>	EAMList%EAMParams(mytype_atom2)%eam_phi_r, &
736	>	EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, &
737	>	rij, phb,dphb,d2phb)
738
739	<	if (r.lt.rci) then
739	>
740	>	! get type specific cutoff for atom 2
741	>	rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut
742	>
743	>
744	>
745	>	if (rij.lt.rci) then
746		phab = phab + 0.5E0_DP*(rhb/rha)*pha
747		dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + &
748		pha*((drhb/rha) - (rhb*drha/rha/rha)))
#	Line 298 | Line 751 | contains
751		pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + &
752		(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha)))
753		endif
754	+
755
756	<
303	<	if (r.lt.rcj) then
756	>	if (rij.lt.rcj) then
757		phab = phab + 0.5E0_DP*(rha/rhb)*phb
758		dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + &
759		phb*((drha/rhb) - (rha*drhb/rhb/rhb)))
#	Line 309 | Line 762 | contains
762		phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + &
763		(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb)))
764		endif
765	<
313	<
314	<	#ifdef MPI
315	<
316	<	e_row(i) = e_row(i) + phab*0.5
317	<	e_col(i) = e_col(i) + phab*0.5
318	<	#else
319	<	if (do_pot) pot = pot + phab
320	<	#endif
321	<
765	>
766		drhoidr = drha
767		drhojdr = drhb
768
769		d2rhoidrdr = d2rha
770		d2rhojdrdr = d2rhb
771	<	#ifdef MPI
772	<	dudr = drhojdr*dfrhodrho_row(i)+drhoidr*dfrhodrho_col(j) &
771	>
772	>
773	>	#ifdef IS_MPI
774	>	dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
775		+ dvpdr
776
331	–	if (nmflag) then
332	–	d2 = d2vpdrdr + &
333	–	d2rhoidrdr*dfrhodrho_col(j) + &
334	–	d2rhojdrdr*dfrhodrho_row(i) + &
335	–	drhoidr*drhoidr*d2frhodrhodrho_col(j) + &
336	–	drhojdr*drhojdr*d2frhodrhodrho_row(i)
337	–	endif
777		#else
778	<	dudr = drhojdr*dfrhodrho(i)+drhoidr*dfrhodrho(j) &
778	>	dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) &
779		+ dvpdr
780	<
342	<	d2 = d2vpdrdr + &
343	<	d2rhoidrdr*dfrhodrho(j) + &
344	<	d2rhojdrdr*dfrhodrho(i) + &
345	<	drhoidr*drhoidr*d2frhodrhodrho(j) + &
346	<	drhojdr*drhojdr*d2frhodrhodrho(i)
780	>	! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2)
781		#endif
782
783	+	fx = dudr * drdx
784	+	fy = dudr * drdy
785	+	fz = dudr * drdz
786
350	–	do dim = 1, 3
787
788	<	drdx1 = efr(dim,j) / r
789	<	ftmp = dudr * drdx1
788	>	#ifdef IS_MPI
789	>	if (do_pot) then
790	>	pot_Row(atom1) = pot_Row(atom1) + phab*0.5
791	>	pot_Col(atom2) = pot_Col(atom2) + phab*0.5
792	>	end if
793
794	<	#ifdef MPI
795	<	f_col(dim,j) = f_col(dim,j) - ftmp
796	<	f_row(dim,i) = f_row(dim,i) + ftmp
794	>	f_Row(1,atom1) = f_Row(1,atom1) + fx
795	>	f_Row(2,atom1) = f_Row(2,atom1) + fy
796	>	f_Row(3,atom1) = f_Row(3,atom1) + fz
797	>
798	>	f_Col(1,atom2) = f_Col(1,atom2) - fx
799	>	f_Col(2,atom2) = f_Col(2,atom2) - fy
800	>	f_Col(3,atom2) = f_Col(3,atom2) - fz
801		#else
359	–	f(dim,j) = f(dim,j) - ftmp
360	–	f(dim,i) = f(dim,i) + ftmp
361	–	#endif
802
803	<	if (nmflag) then
804	<	idim = 3 * (i-1) + dim
805	<	jdim = 3 * (j-1) + dim
803	>	if(do_pot) then
804	>	pot = pot + phab
805	>	end if
806
807	<	do dim2 = 1, 3
807	>	f(1,atom1) = f(1,atom1) + fx
808	>	f(2,atom1) = f(2,atom1) + fy
809	>	f(3,atom1) = f(3,atom1) + fz
810	>
811	>	f(1,atom2) = f(1,atom2) - fx
812	>	f(2,atom2) = f(2,atom2) - fy
813	>	f(3,atom2) = f(3,atom2) - fz
814	>	#endif
815	>
816	>	if (nmflag) then
817
818	<	kt1 = d2 * efr(dim,j) * efr(dim2,j)/r/r
819	<	kt2 = - dudr * efr(dim,j) * efr(dim2,j)/r/r/r
818	>	drhoidr = drha
819	>	drhojdr = drhb
820	>	d2rhoidrdr = d2rha
821	>	d2rhojdrdr = d2rhb
822
823	<	if (dim.eq.dim2) then
824	<	kt3 = dudr / r
825	<	else
826	<	kt3 = 0.0E0_DP
827	<	endif
823	>	#ifdef IS_MPI
824	>	d2 = d2vpdrdr + &
825	>	d2rhoidrdr*dfrhodrho_col(atom2) + &
826	>	d2rhojdrdr*dfrhodrho_row(atom1) + &
827	>	drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + &
828	>	drhojdr*drhojdr*d2frhodrhodrho_row(atom1)
829	>
830	>	#else
831
832	<	! The factor of 2 below is to compensate for
833	<	! overcounting.
834	<	! Mass weighting is done separately...
832	>	d2 = d2vpdrdr + &
833	>	d2rhoidrdr*dfrhodrho(atom2) + &
834	>	d2rhojdrdr*dfrhodrho(atom1) + &
835	>	drhoidr*drhoidr*d2frhodrhodrho(atom2) + &
836	>	drhojdr*drhojdr*d2frhodrhodrho(atom1)
837	>	#endif
838	>	end if
839
382	–	ktmp = (kt1+kt2+kt3)/2.0E0_DP
383	–	idim2 = 3 * (i-1) + dim2
384	–	jdim2 = 3 * (j-1) + dim2
840
841	<	d(idim,  idim2) = d(idim,idim2)  + ktmp
842	<	d(idim2, idim) = d(idim2,idim)   + ktmp
843	<
844	<	d(idim,  jdim2) = d(idim,jdim2)  - ktmp
845	<	d(idim2, jdim) = d(idim2,jdim)   - ktmp
846	<
847	<	d(jdim,  idim2) = d(jdim,idim2)  - ktmp
848	<	d(jdim2, idim) = d(jdim2,idim)   - ktmp
849	<
850	<	d(jdim,  jdim2) = d(jdim,jdim2)  + ktmp
851	<	d(jdim2, jdim) = d(jdim2,jdim)   + ktmp
852	<
853	<	enddo
399	<	endif
400	<	enddo
401	<
402	<	endif
403	<	enddo
404	<	endif
405	<
406	<	enddo
841	>
842	>
843	>	if (do_stress) then
844	>
845	>	#ifdef IS_MPI
846	>	id1 = tagRow(atom1)
847	>	id2 = tagColumn(atom2)
848	>	#else
849	>	id1 = atom1
850	>	id2 = atom2
851	>	#endif
852	>
853	>	if (molMembershipList(id1) .ne. molMembershipList(id2)) then
854
855	+	tau_Temp(1) = tau_Temp(1) - d(1) * fx
856	+	tau_Temp(2) = tau_Temp(2) - d(1) * fy
857	+	tau_Temp(3) = tau_Temp(3) - d(1) * fz
858	+	tau_Temp(4) = tau_Temp(4) - d(2) * fx
859	+	tau_Temp(5) = tau_Temp(5) - d(2) * fy
860	+	tau_Temp(6) = tau_Temp(6) - d(2) * fz
861	+	tau_Temp(7) = tau_Temp(7) - d(3) * fx
862	+	tau_Temp(8) = tau_Temp(8) - d(3) * fy
863	+	tau_Temp(9) = tau_Temp(9) - d(3) * fz
864
865	+	virial_Temp = virial_Temp + &
866	+	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
867
868	+	endif
869	+	endif
870	+	endif
871
872	<	end subroutine calc_eam_pair
872	>
873	>	end subroutine do_eam_pair
874
413	–	subroutine calc_eam_rho(r, rho, drho, d2rho, atype)
875
876	<	!  include 'headers/sizes.h'
876	>	subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y)
877
878	+	integer :: atype, nx, j
879	+	real( kind = DP ), dimension(:) :: xa
880	+	real( kind = DP ), dimension(:) :: ya
881	+	real( kind = DP ), dimension(:) :: yppa
882	+	real( kind = DP ) :: x, y
883	+	real( kind = DP ) :: dy, d2y
884	+	real( kind = DP ) :: del, h, a, b, c, d
885	+	integer :: pp_arraySize
886
887	<	integer atype, etype, number_r
888	<	real( kind = DP )  :: r, rho, drho, d2rho
889	<	integer :: i
887	>
888	>	! this spline code assumes that the x points are equally spaced
889	>	! do not attempt to use this code if they are not.
890	>
891	>
892	>	! find the closest point with a value below our own:
893	>	j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
894
895	+	! check to make sure we're inside the spline range:
896	+	if ((j.gt.nx).or.(j.lt.1)) then
897	+	write(errMSG,*) "EAM_splint: x is outside bounds of spline"
898	+	call handleError(routineName,errMSG)
899	+	endif
900	+	! check to make sure we haven't screwed up the calculation of j:
901	+	if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then
902	+	if (j.ne.nx) then
903	+	write(errMSG,*) "EAM_splint:",x," x is outside bounding range"
904	+	call handleError(routineName,errMSG)
905	+	endif
906	+	endif
907
908	<	etype = eam_atype_map(atype)
908	>	del = xa(j+1) - x
909	>	h = xa(j+1) - xa(j)
910	>
911	>	a = del / h
912	>	b = 1.0E0_DP - a
913	>	c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP
914	>	d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP
915	>
916	>	y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1)
917	>
918	>	dy = (ya(j+1)-ya(j))/h &
919	>	- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
920	>	+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
921	>
922	>
923	>	d2y = a*yppa(j) + b*yppa(j+1)
924	>
925
926	<	if (r.lt.eam_rcut(etype)) then
426	<	number_r = eam_nr(etype)
427	<	call eam_splint(etype, number_r, eam_rvals, eam_rho_r, &
428	<	eam_rho_r_pp, r, rho, drho, d2rho)
429	<	else
430	<	rho = 0.0E0_DP
431	<	drho = 0.0E0_DP
432	<	d2rho = 0.0E0_DP
433	<	endif
926	>	end subroutine eam_splint
927
435	–	return
436	–	end subroutine calc_eam_rho
928
929	<	subroutine calc_eam_frho(dens, u, u1, u2, atype)
929	>	subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary)
930
440	–	! include 'headers/sizes.h'
931
932	<	integer atype, etype, number_rho
933	<	real( kind = DP ) :: dens, u, u1, u2
934	<	real( kind = DP ) :: rho_vals
932	>	! yp1 and ypn are the first derivatives of y at the two endpoints
933	>	! if boundary is 'L' the lower derivative is used
934	>	! if boundary is 'U' the upper derivative is used
935	>	! if boundary is 'B' then both derivatives are used
936	>	! if boundary is anything else, then both derivatives are assumed to be 0
937	>
938	>	integer :: nx, i, k, max_array_size
939	>
940	>	real( kind = DP ), dimension(:)        :: xa
941	>	real( kind = DP ), dimension(:)        :: ya
942	>	real( kind = DP ), dimension(:)        :: yppa
943	>	real( kind = DP ), dimension(size(xa)) :: u
944	>	real( kind = DP ) :: yp1,ypn,un,qn,sig,p
945	>	character(len=*) :: boundary
946	>
947	>	! make sure the sizes match
948	>	if ((nx /= size(xa)) .or. (nx /= size(ya))) then
949	>	call handleWarning("EAM_SPLINE","Array size mismatch")
950	>	end if
951
952	<	etype = eam_atype_map(atype)
953	<	number_rho = eam_nrho(etype)
954	<	if (dens.lt.eam_rhovals(number_rho, etype)) then
955	<	call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, &
956	<	eam_f_rho_pp, dens, u, u1, u2)
957	<	else
958	<	rho_vals = eam_rhovals(number_rho,etype)
959	<	call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, &
960	<	eam_f_rho_pp, rho_vals, u, u1, u2)
961	<	endif
952	>	if ((boundary.eq.'l').or.(boundary.eq.'L').or. &
953	>	(boundary.eq.'b').or.(boundary.eq.'B')) then
954	>	yppa(1) = -0.5E0_DP
955	>	u(1) = (3.0E0_DP/(xa(2)-xa(1)))*((ya(2)-&
956	>	ya(1))/(xa(2)-xa(1))-yp1)
957	>	else
958	>	yppa(1) = 0.0E0_DP
959	>	u(1)  = 0.0E0_DP
960	>	endif
961	>
962	>	do i = 2, nx - 1
963	>	sig = (xa(i) - xa(i-1)) / (xa(i+1) - xa(i-1))
964	>	p = sig * yppa(i-1) + 2.0E0_DP
965	>	yppa(i) = (sig - 1.0E0_DP) / p
966	>	u(i) = (6.0E0_DP*((ya(i+1)-ya(i))/(xa(i+1)-xa(i)) - &
967	>	(ya(i)-ya(i-1))/(xa(i)-xa(i-1)))/ &
968	>	(xa(i+1)-xa(i-1)) - sig * u(i-1))/p
969	>	enddo
970	>
971	>	if ((boundary.eq.'u').or.(boundary.eq.'U').or. &
972	>	(boundary.eq.'b').or.(boundary.eq.'B')) then
973	>	qn = 0.5E0_DP
974	>	un = (3.0E0_DP/(xa(nx)-xa(nx-1)))* &
975	>	(ypn-(ya(nx)-ya(nx-1))/(xa(nx)-xa(nx-1)))
976	>	else
977	>	qn = 0.0E0_DP
978	>	un = 0.0E0_DP
979	>	endif
980
981	<	return
982	<	end subroutine calc_eam_frho
981	>	yppa(nx)=(un-qn*u(nx-1))/(qn*yppa(nx-1)+1.0E0_DP)
982	>
983	>	do k = nx-1, 1, -1
984	>	yppa(k)=yppa(k)*yppa(k+1)+u(k)
985	>	enddo
986
987	<	subroutine calc_eam_phi(r, phi, dphi, d2phi, atype)
987	>	end subroutine eam_spline
988
989
990
991
992	<	integer atype, etype, number_r
466	<	real( kind = DP ) :: r, phi, dphi, d2phi
467	<
468	<	etype = eam_atype_map(atype)
469	<
470	<	if (r.lt.eam_rcut(etype)) then
471	<	number_r = eam_nr(etype)
472	<	call eam_splint(etype, number_r, eam_rvals, eam_phi_r, &
473	<	eam_phi_r_pp, r, phi, dphi, d2phi)
474	<	else
475	<	phi = 0.0E0_DP
476	<	dphi = 0.0E0_DP
477	<	d2phi = 0.0E0_DP
478	<	endif
479	<
480	<	return
481	<	end subroutine calc_eam_phi
482	<
483	<
484	<	subroutine eam_splint(atype, nx, xa, ya, yppa, x, y, dy, d2y)
485	<
486	<	!  include 'headers/sizes.h'
487	<
488	<	real( kind = DP ), dimension(:,:) :: xa
489	<	real( kind = DP ), dimension(:,:) :: ya
490	<	real( kind = DP ), dimension(:,:) :: yppa
491	<	real( kind = DP ) :: x, y, dy, d2y
492	<	real( kind = DP ) :: del, h, a, b, c, d
493	<
494	<
495	<	integer atype, nx, j
496	<
497	<
498	<	! this spline code assumes that the x points are equally spaced
499	<	! do not attempt to use this code if they are not.
500	<
501	<
502	<	! find the closest point with a value below our own:
503	<	j = FLOOR(dble(nx-1) * (x - xa(1,atype)) / (xa(nx,atype) - xa(1,atype))) + 1
504	<
505	<	! check to make sure we're inside the spline range:
506	<	if ((j.gt.nx).or.(j.lt.1)) call error('eam_splint', &
507	<	'x is outside bounds of spline')
508	<
509	<	! check to make sure we haven't screwed up the calculation of j:
510	<	if ((x.lt.xa(j,atype)).or.(x.gt.xa(j+1,atype))) then
511	<	if (j.ne.nx) then
512	<	call error('eam_splint', &
513	<	'x is outside bounding range')
514	<	endif
515	<	endif
516	<
517	<	del = xa(j+1,atype) - x
518	<	h = xa(j+1,atype) - xa(j,atype)
519	<
520	<	a = del / h
521	<	b = 1.0E0_DP - a
522	<	c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP
523	<	d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP
524	<
525	<	y = a*ya(j,atype) + b*ya(j+1,atype) + c*yppa(j,atype) + d*yppa(j+1,atype)
526	<
527	<	dy = (ya(j+1,atype)-ya(j,atype))/h &
528	<	- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j,atype)/6.0E0_DP &
529	<	+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1,atype)/6.0E0_DP
530	<
531	<	d2y = a*yppa(j,atype) + b*yppa(j+1,atype)
532	<
533	<	return
534	<	end subroutine eam_splint
535	<
536	<	subroutine eam_spline(atype, nx, xa, ya, yppa, yp1, ypn, boundary)
537	<
538	<	!  include 'headers/sizes.h'
539	<
540	<
541	<	! yp1 and ypn are the first derivatives of y at the two endpoints
542	<	! if boundary is 'L' the lower derivative is used
543	<	! if boundary is 'U' the upper derivative is used
544	<	! if boundary is 'B' then both derivatives are used
545	<	! if boundary is anything else, then both derivatives are assumed to be 0
546	<
547	<	integer nx, i, k, atype, max_array_size
548	<
549	<	real( kind = DP ), dimension(:,:) :: xa
550	<	real( kind = DP ), dimension(:,:) :: ya
551	<	real( kind = DP ), dimension(:,:) :: yppa
552	<	real( kind = DP ), allocatable, dimension(:) :: u
553	<	real( kind = DP ) :: yp1,ypn,un,qn,sig,p
554	<	character boundary
555	<
556	<	max_array_size = size(xa,1)
557	<	allocate(u(max_array_size))
558	<
559	<
560	<	if ((boundary.eq.'l').or.(boundary.eq.'L').or. &
561	<	(boundary.eq.'b').or.(boundary.eq.'B')) then
562	<	yppa(1, atype) = -0.5E0_DP
563	<	u(1) = (3.0E0_DP/(xa(2,atype)-xa(1,atype)))*((ya(2,atype)-&
564	<	ya(1,atype))/(xa(2,atype)-xa(1,atype))-yp1)
565	<	else
566	<	yppa(1,atype) = 0.0E0_DP
567	<	u(1)  = 0.0E0_DP
568	<	endif
569	<
570	<	do i = 2, nx - 1
571	<	sig = (xa(i,atype) - xa(i-1,atype)) / (xa(i+1,atype) - xa(i-1,atype))
572	<	p = sig * yppa(i-1,atype) + 2.0E0_DP
573	<	yppa(i,atype) = (sig - 1.0E0_DP) / p
574	<	u(i) = (6.0E0_DP*((ya(i+1,atype)-ya(i,atype))/(xa(i+1,atype)-xa(i,atype)) - &
575	<	(ya(i,atype)-ya(i-1,atype))/(xa(i,atype)-xa(i-1,atype)))/ &
576	<	(xa(i+1,atype)-xa(i-1,atype)) - sig * u(i-1))/p
577	<	enddo
578	<
579	<	if ((boundary.eq.'u').or.(boundary.eq.'U').or. &
580	<	(boundary.eq.'b').or.(boundary.eq.'B')) then
581	<	qn = 0.5E0_DP
582	<	un = (3.0E0_DP/(xa(nx,atype)-xa(nx-1,atype)))* &
583	<	(ypn-(ya(nx,atype)-ya(nx-1,atype))/(xa(nx,atype)-xa(nx-1,atype)))
584	<	else
585	<	qn = 0.0E0_DP
586	<	un = 0.0E0_DP
587	<	endif
588	<
589	<	yppa(nx,atype)=(un-qn*u(nx-1))/(qn*yppa(nx-1,atype)+1.0E0_DP)
590	<
591	<	do k = nx-1, 1, -1
592	<	yppa(k,atype)=yppa(k,atype)*yppa(k+1,atype)+u(k)
593	<	enddo
594	<
595	<	deallocate(u)
596	<	return
597	<	end subroutine eam_spline
598	<
599	<
600	<
601	<
602	<	end module calc_eam
992	>	end module eam

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