-
Notifications
You must be signed in to change notification settings - Fork 1
/
Coupling_transform_LSjj2.f90
executable file
·356 lines (355 loc) · 18.3 KB
/
Coupling_transform_LSjj2.f90
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
!
!***********************************************************************
!
module Coupling_transform_LSjj2
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
use Coupling_constants
use Coupling_structures
use Coupling_data
use Coupling_transform_cfg_LSjj2
!-----------------------------------------------
! R o u t i n e s
!-----------------------------------------------
public :: main_LSjj2
private :: cfg_count
!
private :: form_cfg_structure
private :: delete_cfg_structure
!-----------------------------------------------
! D e f i n i t i o n s
!-----------------------------------------------
type(cfg_structure), private::cfg_structure_LS
integer, private :: nr_of_LS_coupling
!-----------------------------------------------
!
contains
!
!***********************************************************************
! *
subroutine main_LSjj2 (icoupling_nr_in_expansions, &
inr_of_LS_coupling,print_level)
! *
! This is managerial subroutine
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer, intent (in):: icoupling_nr_in_expansions
integer, intent (in):: inr_of_LS_coupling, print_level
integer::istate
integer::icfg, icsf_jj2
integer::nr_of_csfs_jj2, cfg_nr_of_csfs_jj2
real(kind=dp):: sum_of_state
!
! write(*,*) ' subroutine main_lslsjj2'
write(iwrite_log,*) ''
write(iwrite_log,*) 'jj2 coupling:'
nr_of_LS_coupling = inr_of_LS_coupling
if(nr_of_LS_coupling.lt.1) then
write(*,*) &
'ERROR in subroutine main_LSjj2: nr_of_LS_coupling.lt.1; ', &
'nr_of_LS_coupling=', nr_of_LS_coupling
write(*,*) &
'(not specified a serial number of expansions in LS coupling)'
write(*,*)'program will be terminated'
write(iwrite_log,*) &
'ERROR in subroutine main_LSjj2: nr_of_LS_coupling.lt.1'
write(iwrite_log,*) &
'(not specified a serial number of expansions in LS coupling)'
write(iwrite_log,*)'program will be terminated'
stop
end if
all_expansions%coupling_expansions(icoupling_nr_in_expansions)% &
nr_of_expansions = &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
nr_of_expansions
allocate(all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(all_expansions% &
coupling_expansions(icoupling_nr_in_expansions)% &
nr_of_expansions))
do istate=1, all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%nr_of_expansions, 1
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)%nr_of_state= &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%nr_of_state
call form_cfg_structure(istate)
! call print_cfg_structure
! Define the size of mchf expansion in jj2 coupling:
nr_of_csfs_jj2=0
do icfg=1, cfg_structure_LS%nr_of_cfgs
call form_expansion_cfg_LS(istate, icfg)
! call print_expansion_cfg_LS
call count_nr_of_csfs_jj2(cfg_nr_of_csfs_jj2)
nr_of_csfs_jj2 = nr_of_csfs_jj2 + cfg_nr_of_csfs_jj2
call delete_expansion_cfg_LS
end do
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)%size = &
nr_of_csfs_jj2
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
nr_of_state = istate
allocate(all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
coeffs(all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)%size))
allocate(all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
csfs(all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)%size))
!
! Fill up expansions_jj2%expansions(istate)
nr_of_csfs_jj2=0
sum_of_state = ZERO_dp
do icfg=1, cfg_structure_LS%nr_of_cfgs
call form_expansion_cfg_LS(istate, icfg)
call main_cfg_lslsjj2(print_level)
do icsf_jj2=1, expansion_cfg_jj2%size, 1
nr_of_csfs_jj2 = nr_of_csfs_jj2 + 1
if(nr_of_csfs_jj2 .gt. &
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)%size) then
write(*,*) 'STOP at subroutine main_lsjj : ', &
'nr_of_csfs_jj2.gt.', &
'all_expansions%coupling_expansions()%expansions()%size'
stop
end if
!unsing this I am SURE that in "b=a" "b" is "empty" csf ...
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
csfs(nr_of_csfs_jj2) = expansion_cfg_jj2%csfs(icsf_jj2)
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
coeffs(nr_of_csfs_jj2)=expansion_cfg_jj2%coeffs(icsf_jj2)
sum_of_state = sum_of_state + all_expansions% &
coupling_expansions(icoupling_nr_in_expansions)% &
expansions(istate)%coeffs(nr_of_csfs_jj2)* &
all_expansions%coupling_expansions( &
icoupling_nr_in_expansions)%expansions(istate)% &
coeffs(nr_of_csfs_jj2)
end do
call delete_cfg_expansions
end do
if((sum_of_state-TWO_dp*dp_coeff_precision).gt.ONE_dp) then
write(*,*) &
'POSSIBLE ERROR at subroutine main_LSjj2: ', &
'sum_of_state.gt.1: sum_of_state = ', sum_of_state
write(iwrite_log,*) &
'POSSIBLE ERROR at subroutine main_LSjj2: ', &
'sum_of_state.gt.1: sum_of_state = ', sum_of_state
end if
if(istate == 1) write(iwrite_log,*) &
'State number Expansion size Summation rules'
write(iwrite_log,*) istate,nr_of_csfs_jj2,' ',sum_of_state
call delete_cfg_structure
end do
! write(*,*) ' end subroutine main_lslsjj2'
!
contains
!
!***********************************************************************
! *
subroutine form_expansion_cfg_LS(istate, icfg)
! *
! This subroutine forms oneconfigurational expansion *
! "expansion_cfg_LS" of the state with serial number "istate" *
! of configuration with serial number "icfg" *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
integer, intent(in) :: istate, icfg
integer::icsf
expansion_cfg_LS%size = &
cfg_structure_LS%csfs_lists(icfg)%list_size
expansion_cfg_LS%nr_of_state = &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%nr_of_state
allocate(expansion_cfg_LS%csfs(expansion_cfg_LS%size))
allocate(expansion_cfg_LS%coeffs(expansion_cfg_LS%size))
do icsf=1, expansion_cfg_LS%size
expansion_cfg_LS%coeffs(icsf) = &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%coeffs(cfg_structure_LS% &
csfs_lists(icfg)%items(icsf))
expansion_cfg_LS%csfs(icsf) = &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%csfs(cfg_structure_LS% &
csfs_lists(icfg)%items(icsf))
end do
end subroutine form_expansion_cfg_LS
!
!***********************************************************************
! *
subroutine delete_expansion_cfg_LS
! *
! This subroutine deallocates the arrays of "expansion_cfg_LS" *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
integer::error
integer::icsf
if(associated(expansion_cfg_LS%csfs)) then
do icsf=1, expansion_cfg_LS%size
if(associated(expansion_cfg_LS%csfs(icsf)%subc_cfg)) &
deallocate(expansion_cfg_LS%csfs(icsf)%subc_cfg,STAT=error)
if(associated(expansion_cfg_LS%csfs(icsf)%subc)) &
deallocate(expansion_cfg_LS%csfs(icsf)%subc,STAT=error)
if(associated(expansion_cfg_LS%csfs(icsf)%iM1)) &
deallocate(expansion_cfg_LS%csfs(icsf)%iM1,STAT=error)
if(associated(expansion_cfg_LS%csfs(icsf)%iM2)) &
deallocate(expansion_cfg_LS%csfs(icsf)%iM2,STAT=error)
if(associated(expansion_cfg_LS%csfs(icsf)%iJ)) &
deallocate(expansion_cfg_LS%csfs(icsf)%iJ,STAT=error)
end do
deallocate(expansion_cfg_LS%csfs, STAT=error)
end if
deallocate(expansion_cfg_LS%coeffs, STAT=error)
end subroutine delete_expansion_cfg_LS
!
!subroutine print_cfg_structure
!--------------------------------------------------------------------
! This subroutine prints "cfg_structure" to the unit "iwrite_log2"
!--------------------------------------------------------------------
! integer::icfg, icsf
! write(iwrite_log2,*)'********************************************'
! write(iwrite_log2,*)'cfg structure: '
! write(iwrite_log2,*)'istate, nr_of_cfgs', istate, cfg_structure_LS%nr_of_cfgs
! !
! do icfg=1,cfg_structure_LS%nr_of_cfgs
! write(iwrite_log2,*)' list_size:', cfg_structure_LS%csfs_lists(icfg)%list_size
! !write csfs in cfg_structure
! do icsf=1, cfg_structure_LS%csfs_lists(icfg)%list_size
! write(iwrite_log2,*)' csf:', cfg_structure_LS%csfs_lists(icfg)%items(icsf)
! end do
! end do
!end subroutine print_cfg_structure
!
!***********************************************************************
! *
end subroutine main_LSjj2
!
subroutine form_cfg_structure(istate)
! *
! This subroutine forms the structure "cfg_structure_LS" *
! *
! There assumed that csfs in expansion is ordered so that *
! they are in groups of csfs of the same cfg *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer, intent(in)::istate
integer::icsf, icfg, inr_of_csfs_of_cfg
cfg_structure_LS%nr_of_cfgs=cfg_count(istate)
allocate(cfg_structure_LS%csfs_lists(cfg_structure_LS% &
nr_of_cfgs))
icfg=1
inr_of_csfs_of_cfg=1
do icsf=2,all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%size
if(the_same_cfg(all_expansions%coupling_expansions( &
nr_of_LS_coupling)%expansions(istate)%csfs(icsf-1), &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%csfs(icsf))) then
inr_of_csfs_of_cfg = inr_of_csfs_of_cfg + 1
else
cfg_structure_LS%csfs_lists(icfg)%list_size = &
inr_of_csfs_of_cfg
allocate(cfg_structure_LS%csfs_lists(icfg)%items( &
cfg_structure_LS%csfs_lists(icfg)%list_size))
inr_of_csfs_of_cfg = 1
icfg=icfg+1
end if
end do
cfg_structure_LS%csfs_lists(icfg)%list_size=inr_of_csfs_of_cfg
allocate(cfg_structure_LS%csfs_lists(icfg)%items( &
cfg_structure_LS%csfs_lists(icfg)%list_size))
inr_of_csfs_of_cfg = 1
do icfg=1, cfg_structure_LS%nr_of_cfgs, 1
do icsf=1, cfg_structure_LS%csfs_lists(icfg)%list_size, 1
cfg_structure_LS%csfs_lists(icfg)%items(icsf) = &
inr_of_csfs_of_cfg
inr_of_csfs_of_cfg = inr_of_csfs_of_cfg + 1
end do
end do
end subroutine form_cfg_structure
!
!***********************************************************************
! *
subroutine delete_cfg_structure
! *
! This subroutine deallocates the arrays of "cfg_structure_LS" *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer::error
integer::icfg
if(associated(cfg_structure_LS%csfs_lists)) then
do icfg=1,cfg_structure_LS%nr_of_cfgs
if(associated(cfg_structure_LS%csfs_lists(icfg)%items)) &
deallocate(cfg_structure_LS%csfs_lists(icfg)%items,STAT=error)
end do
deallocate(cfg_structure_LS%csfs_lists, STAT=error)
end if
end subroutine delete_cfg_structure
!
!***********************************************************************
! *
function cfg_count(istate) result(irez)
! *
! This function counts number of diffferent configurations in *
! the expansion of the state "istate" in LS coupling *
! *
! There assumed that csfs in expansion is ordered so that *
! they are in groups of csfs of the same cfg *
! *
! Written by G. Gaigalas, *
! NIST last update: Oct 2015 *
! *
!***********************************************************************
implicit none
integer::istate, icsf
integer::irez
if(istate.eq.0) then
irez=0
else
if(istate.ne.all_expansions%coupling_expansions( &
nr_of_LS_coupling)%expansions(istate)%nr_of_state) then
write(*,*) 'STOP at subroutine cfg_count module ', &
'Coupling_transform_LSjj2: istate.ne.', &
'expansion(nr_of_LS_coupling)(istate)%nr_of_state'
stop
end if
irez=1
do icsf=2,all_expansions%coupling_expansions( &
nr_of_LS_coupling)%expansions(istate)%size
if(.not. the_same_cfg(all_expansions%coupling_expansions( &
nr_of_LS_coupling)%expansions(istate)%csfs(icsf-1), &
all_expansions%coupling_expansions(nr_of_LS_coupling)% &
expansions(istate)%csfs(icsf))) then
irez=irez+1
end if
end do
end if
end function
!
end module Coupling_transform_LSjj2