-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathmisc.f
6395 lines (5982 loc) · 216 KB
/
misc.f
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
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
module misc
! contains miscellaneous stuff
implicit none
contains
c---------------------------------------------------------------------
subroutine propcorr0(infile,ele,iprop,corrf,
& rcut,binwidth)
! determines if atoms with the same property cluster in
! space
use defs
implicit none
double precision vecs(1:3,1:3)
double precision rcut,propav,propprodlocav,binwidth
double precision, allocatable ::
& props(:,:),checkprops(:),propsloc(:)
character(len=*) infile,corrf
!character infile*30,ele*2,line*100,elestring*100,corrf*20
character ele*2,line*100,elestring*100
type(atom), allocatable :: atoms(:),checkatoms(:)
type(element),allocatable :: eles(:)
integer natoms, nele,iele,i,j,iprop,nprops,numele,ieleprop
integer ncheckatoms,nproploc
! for correlation function:
integer :: nr
double precision rmax,corrint,maxint
double precision, allocatable :: gcorr(:),r(:),rdistf(:)
parameter(rmax=20.0D0)
logical isopen12
!character FMT1*1024,FMT2*1024
INQUIRE (unit=12, opened=isopen12)
if(isopen12) then
write(12,fsubstart)trim(adjustl('propcorr0'))
else
print fsubstart,trim(adjustl('propcorr0'))
end if
! read(10,*) infile
! read(10,*) ele
! read(10,*) iprop
! read(10,*) corrf
! read(10,*) rcut
! read(10,'(A100)',end=4,err=4) line
! if (index(line,'binwidth').ge.1) then
! read(line(index(line,'binwidth')+9:100),*,end=4,err=4)
! & binwidth
! end if
!4 continue
nr=int(rmax/binwidth)
allocate(gcorr(1:nr),r(1:nr),rdistf(nr))
write(12,'(8x,"File to read is ",A,".")') trim(adjustl(infile))
write(12,'(8x,"Will check ",A2," for correlations")')
& trim(adjustl(ele))
select case(corrf)
case('theta')
write(12,'(8x,"using ",A," as corr. function")')
& trim(adjustl(corrf))
write(12,'(8x,"with cutoff",F10.3," Angs.")') rcut
write(12,'(8x,"with binwidth",F10.3," Angs.")') binwidth
case default
write(12,'(8x,"Error: Unknown corr. funct.")')
print*,"Error: Unknown corr. funct."
nerr=nerr+1
return
end select
open(65,file=infile,status='old')
! read number of atoms from cfg file
read(65,'(A100)') line
line=adjustl(line)
do while (index(line,'Number of particles').le.0
& .or.line(1:1).eq.'#')
read(65,'(A100)') line
line=adjustl(line)
end do
read(line(index(line,'=')+1:100),*) natoms
! write(12,'(8x,"File ",A," contains ",I," atoms.")')
! & trim(infile),natoms
WRITE(FMT2,*) natoms
WRITE(FMT1,*) '(8x,"File ",A',len(trim(infile)),
& '" contains ",I',len(trim(FMT2)),'" atoms.")'
WRITE(12,FMT1) infile,natoms
write(12,'(8x,"Will check aux. prop. #",I3,".")'),iprop
! read cell vectors from cfg file
read(65,'(A100)') line
line=adjustl(line)
do while (index(line,'H0(1,1)').le.0.or.line(1:1).eq.'#')
read(65,'(A100)') line
line=adjustl(line)
end do
read(line(index(line,'=')+1:100),*) vecs(1,1)
do j=2,3
read(65,'(A100)') line
line=adjustl(line)
read(line(index(line,'=')+1:100),*) vecs(1,j)
end do
write(12,'(8x,"Cell vectors:")')
write(12,'(8x,3(F12.6))') vecs(1,1:3)
do i=2,3
do j=1,3
read(65,'(A100)') line
line=adjustl(line)
read(line(index(line,'=')+1:100),*) vecs(i,j)
end do
write(12,'(8x,3(F12.6))') vecs(i,1:3)
end do
! find number of auxiliary properties
do while(index(line,'entry_count').le.0.or.line(1:1).eq.'#')
read(65,'(A100)') line
line=adjustl(line)
end do
read(line(index(line,'=')+1:100),*) nprops
nprops=nprops-3
write(12,'(8x,"There are ",I3," auxiliary properties.")')nprops
! find elements
nele=0
elestring(1:100)=' '
10 read(65,'(A100)',end=15) line
line=adjustl(line)
do i=1,100
if (line(1:2).eq.elements(i)) then
elestring(2*nele+1:2*nele+2)=elements(i)
nele=nele+1
end if
end do
goto 10
15 continue
allocate(eles(nele))
write(12,'(8x,"Found ",I3," elements:")') nele
do i=1,nele
eles(i)%name(1:2)=elestring(2*i-1:2*i)
end do
! get numbers of atoms of each element
rewind(65)
do while (line(1:2).ne.eles(1)%name(1:2))
read(65,'(A100)')line
line=adjustl(line)
end do
do i=2,nele
numele=0
do while (line(1:2).ne.eles(i)%name(1:2))
read(65,'(A100)')line
line=adjustl(line)
numele=numele+1
end do
eles(i-1)%howmany=numele-2
end do
numele=0
20 read(65,'(A100)',end=25) line
line=adjustl(line)
numele=numele+1
goto 20
25 continue
eles(nele)%howmany=numele
do i=1,nele
eles(i)%name(1:2)=elestring(2*i-1:2*i)
write(12,'(8x,A2,I10)')eles(i)%name,eles(i)%howmany
! determine element number for which props are to be checked
if (eles(i)%name(1:2).eq.ele(1:2))ieleprop=i
end do
! read atom coordinates
allocate(atoms(natoms),props(1:natoms,1:nprops))
rewind(65)
do while (line(1:2).ne.eles(1)%name(1:2))
read(65,'(A100)') line
line=adjustl(line)
end do
i=1
write(12,'(8x,"Coord. and props. of first and last atom",
& " of each species:")')
do iele=1,nele-1
do j=1,eles(iele)%howmany
read(65,*)atoms(i)%where(1:3),props(i,1:nprops)
atoms(i)%name=eles(iele)%name
if (j.eq.1.or.j.eq.eles(iele)%howmany)
& write(12,'(8x,A2,3(F15.6),F15.6)')
& atoms(i)%name(1:2),atoms(i)%where,
& props(i,1:nprops)
i=i+1
end do
read(65,'(A100)') line
read(65,'(A100)') line
end do
do j=1,eles(nele)%howmany
read(65,*)atoms(i)%where(1:3),props(i,1:nprops)
atoms(i)%name=eles(nele)%name
if (j.eq.1.or.j.eq.eles(nele)%howmany)
& write(12,'(8x,A2,3(F15.6),F15.6)')
& atoms(i)%name(1:2),atoms(i)%where,
& props(i,1:nprops)
i=i+1
end do
close(65)
! make list of atoms to check
ncheckatoms=eles(ieleprop)%howmany
allocate(checkatoms(ncheckatoms),checkprops(ncheckatoms),
& propsloc(ncheckatoms))
j=1
do i=1,natoms
if(atoms(i)%name(1:2).eq.ele(1:2)) then
checkatoms(j)=atoms(i)
checkprops(j)=props(i,iprop+1)
j=j+1
end if
end do
propav=0.0D0
do i=1,ncheckatoms
propav=propav+checkprops(i)
end do
propav=propav/dble(ncheckatoms)
! calculate locally av. prop. and write to file
open(66,file='PROPCORR.OUT',status='replace')
write(66,'("# Atom no., prop., globally av.d prop,",
& "locally av. prop., # of atoms in local av., <p(0)p(r)>,",
& " r<rsph")')
! j=1
propprodlocav=0.0D0
do i=1,ncheckatoms
select case(corrf)
case('theta')
propsloc(i)=
& propavloctheta(checkatoms(i)%where,ncheckatoms,
& checkatoms,checkprops,rcut,vecs,nproploc)
propprodlocav=propprodlocav+propsloc(i)*checkprops(i)
case default
propsloc(i)=0.0D0
nproploc=0
end select
! write(66,1000) i,checkprops(i),propav,
! & propsloc(i),nproploc
! j=j+1
end do
propprodlocav=propprodlocav/dble(ncheckatoms)
do i=1,ncheckatoms
write(66,1000) i,checkprops(i),propav,
& propsloc(i),nproploc,propprodlocav
end do
! 1000 format(I5,3(F10.5),I3)
1000 format(I5,3(F10.5),I3,F10.5)
close(66)
! calculate correlation function
do i=1,nr
r(i)=dble(i)*rmax/dble(nr)
end do
call corr0(nr,r,gcorr,ncheckatoms,checkatoms,checkprops,vecs,
& corrint,maxint,rdistf)
open(66,file='CORRF.DAT',status='replace')
write(66,'("# distance, corr. funct., radial distr. f.")')
do i=1,nr
write(66,'(3(F15.8))') r(i),gcorr(i),rdistf(i)
end do
close(66)
write(12,'(8x,"Average of prop.",I3,":",F15.7)') iprop,propav
write(12,'(8x,"(<p(r)> av. over sim. box)")')
write(12,'(8x,"<p(0)p(r)> av. over sphere:",F20.5)')
& propprodlocav
write(12,'(8x,"Integrated corr. function corrint:",F20.5)')
& corrint
write(12,'(8x,"Integrated volume maxint:",F20.5)')maxint
write(12,'(8x,"corrint/maxint:",F10.5)')corrint/maxint
write(12,fsubend)
end subroutine
c---------------------------------------------------------------------
subroutine prop_corr()
! determines if atoms with the same property cluster in
! space
use defs
implicit none
double precision vecs(1:3,1:3)
double precision rcut,propav,propprodlocav,binwidth
double precision, allocatable ::
& props(:,:),checkprops(:),propsloc(:)
character infile*30,ele*2,line*100,elestring*100,corrf*20
type(atom), allocatable :: atoms(:),checkatoms(:)
type(element),allocatable :: eles(:)
integer natoms, nele,iele,i,j,iprop,nprops,numele,ieleprop
integer ncheckatoms,nproploc
! for correlation function:
integer :: nr
double precision rmax,corrint,maxint
double precision, allocatable :: gcorr(:),r(:),rdistf(:)
parameter(rmax=20.0D0)
write(12,fsubstart)trim(adjustl('prop_corr'))
read(10,*) infile
read(10,*) ele
read(10,*) iprop
read(10,*) corrf
read(10,*) rcut
binwidth=0.2D0
read(10,'(A100)',end=4,err=4) line
if (index(line,'binwidth').ge.1) then
read(line(index(line,'binwidth')+9:100),*,end=4,err=4)
& binwidth
end if
4 continue
nr=int(rmax/binwidth)
allocate(gcorr(1:nr),r(1:nr),rdistf(nr))
write(12,'(8x,"File to read is ",A,".")') trim(adjustl(infile))
write(12,'(8x,"Will check ",A2," for correlations")')
& trim(adjustl(ele))
select case(corrf)
case('theta')
write(12,'(8x,"using ",A," as corr. function")')
& trim(adjustl(corrf))
write(12,'(8x,"with cutoff",F10.3," Angs.")') rcut
write(12,'(8x,"with binwidth",F10.3," Angs.")') binwidth
case default
write(12,'(8x,"Error: Unknown corr. funct.")')
print*,"Error: Unknown corr. funct."
nerr=nerr+1
return
end select
open(65,file=infile,status='old')
! read number of atoms from cfg file
read(65,'(A100)') line
line=adjustl(line)
do while (index(line,'Number of particles').le.0
& .or.line(1:1).eq.'#')
read(65,'(A100)') line
line=adjustl(line)
end do
read(line(index(line,'=')+1:100),*) natoms
! write(12,'(8x,"File ",A," contains ",I," atoms.")')
WRITE(FMT2,*) natoms
WRITE(FMT1,*) '(8x,"File ",A',len(trim(infile)),
& '" contains ",I',len(trim(FMT2)),'" atoms.")'
WRITE(12,FMT1) infile,natoms
write(12,'(8x,"Will check aux. prop. #",I3,".")'),iprop
! read cell vectors from cfg file
read(65,'(A100)') line
line=adjustl(line)
do while (index(line,'H0(1,1)').le.0.or.line(1:1).eq.'#')
read(65,'(A100)') line
line=adjustl(line)
end do
read(line(index(line,'=')+1:100),*) vecs(1,1)
do j=2,3
read(65,'(A100)') line
line=adjustl(line)
read(line(index(line,'=')+1:100),*) vecs(1,j)
end do
write(12,'(8x,"Cell vectors:")')
write(12,'(8x,3(F12.6))') vecs(1,1:3)
do i=2,3
do j=1,3
read(65,'(A100)') line
line=adjustl(line)
read(line(index(line,'=')+1:100),*) vecs(i,j)
end do
write(12,'(8x,3(F12.6))') vecs(i,1:3)
end do
! find number of auxiliary properties
do while(index(line,'entry_count').le.0.or.line(1:1).eq.'#')
read(65,'(A100)') line
line=adjustl(line)
end do
read(line(index(line,'=')+1:100),*) nprops
nprops=nprops-3
write(12,'(8x,"There are ",I3," auxiliary properties.")')nprops
! find elements
nele=0
elestring(1:100)=' '
10 read(65,'(A100)',end=15) line
line=adjustl(line)
do i=1,100
if (line(1:2).eq.elements(i)) then
elestring(2*nele+1:2*nele+2)=elements(i)
nele=nele+1
end if
end do
goto 10
15 continue
allocate(eles(nele))
write(12,'(8x,"Found ",I3," elements:")') nele
do i=1,nele
eles(i)%name(1:2)=elestring(2*i-1:2*i)
end do
! get numbers of atoms of each element
rewind(65)
do while (line(1:2).ne.eles(1)%name(1:2))
read(65,'(A100)')line
line=adjustl(line)
end do
do i=2,nele
numele=0
do while (line(1:2).ne.eles(i)%name(1:2))
read(65,'(A100)')line
line=adjustl(line)
numele=numele+1
end do
eles(i-1)%howmany=numele-2
end do
numele=0
20 read(65,'(A100)',end=25) line
line=adjustl(line)
numele=numele+1
goto 20
25 continue
eles(nele)%howmany=numele
do i=1,nele
eles(i)%name(1:2)=elestring(2*i-1:2*i)
write(12,'(8x,A2,I10)')eles(i)%name,eles(i)%howmany
! determine element number for which props are to be checked
if (eles(i)%name(1:2).eq.ele(1:2))ieleprop=i
end do
! read atom coordinates
allocate(atoms(natoms),props(1:natoms,1:nprops))
rewind(65)
do while (line(1:2).ne.eles(1)%name(1:2))
read(65,'(A100)') line
line=adjustl(line)
end do
i=1
write(12,'(8x,"Coord. and props. of first and last atom",
& " of each species:")')
do iele=1,nele-1
do j=1,eles(iele)%howmany
read(65,*)atoms(i)%where(1:3),props(i,1:nprops)
atoms(i)%name=eles(iele)%name
if (j.eq.1.or.j.eq.eles(iele)%howmany)
& write(12,'(8x,A2,3(F15.6),F15.6)')
& atoms(i)%name(1:2),atoms(i)%where,
& props(i,1:nprops)
i=i+1
end do
read(65,'(A100)') line
read(65,'(A100)') line
end do
do j=1,eles(nele)%howmany
read(65,*)atoms(i)%where(1:3),props(i,1:nprops)
atoms(i)%name=eles(nele)%name
if (j.eq.1.or.j.eq.eles(nele)%howmany)
& write(12,'(8x,A2,3(F15.6),F15.6)')
& atoms(i)%name(1:2),atoms(i)%where,
& props(i,1:nprops)
i=i+1
end do
close(65)
! make list of atoms to check
ncheckatoms=eles(ieleprop)%howmany
allocate(checkatoms(ncheckatoms),checkprops(ncheckatoms),
& propsloc(ncheckatoms))
j=1
do i=1,natoms
if(atoms(i)%name(1:2).eq.ele(1:2)) then
checkatoms(j)=atoms(i)
checkprops(j)=props(i,iprop+1)
j=j+1
end if
end do
propav=0.0D0
do i=1,ncheckatoms
propav=propav+checkprops(i)
end do
propav=propav/dble(ncheckatoms)
! calculate locally av. prop. and write to file
open(66,file='PROPCORR.OUT',status='replace')
write(66,'("# Atom no., prop., globally av.d prop,",
& "locally av. prop., # of atoms in local av., <p(0)p(r)>,",
& " r<rsph")')
! j=1
propprodlocav=0.0D0
do i=1,ncheckatoms
select case(corrf)
case('theta')
propsloc(i)=
& propavloctheta(checkatoms(i)%where,ncheckatoms,
& checkatoms,checkprops,rcut,vecs,nproploc)
propprodlocav=propprodlocav+propsloc(i)*checkprops(i)
case default
propsloc(i)=0.0D0
nproploc=0
end select
! write(66,1000) i,checkprops(i),propav,
! & propsloc(i),nproploc
! j=j+1
end do
propprodlocav=propprodlocav/dble(ncheckatoms)
do i=1,ncheckatoms
write(66,1000) i,checkprops(i),propav,
& propsloc(i),nproploc,propprodlocav
end do
! 1000 format(I5,3(F10.5),I3)
1000 format(I5,3(F10.5),I3,F10.5)
close(66)
! calculate correlation function
do i=1,nr
r(i)=dble(i)*rmax/dble(nr)
end do
call corr0(nr,r,gcorr,ncheckatoms,checkatoms,checkprops,vecs,
& corrint,maxint,rdistf)
open(66,file='CORRF.DAT',status='replace')
write(66,'("# distance, corr. funct., radial distr. f.")')
do i=1,nr
write(66,'(3(F15.8))') r(i),gcorr(i),rdistf(i)
end do
close(66)
write(12,'(8x,"Average of prop.",I3,":",F15.7)') iprop,propav
write(12,'(8x,"(<p(r)> av. over sim. box)")')
write(12,'(8x,"<p(0)p(r)> av. over sphere:",F20.5)')
& propprodlocav
write(12,'(8x,"Integrated corr. function corrint:",F20.5)')
& corrint
write(12,'(8x,"Integrated volume maxint:",F20.5)')maxint
write(12,'(8x,"corrint/maxint:",F10.5)')corrint/maxint
write(12,fsubend)
end subroutine
c---------------------------------------------------------------------
subroutine corr0(nr,r,gcorr,ncheckatoms,checkatoms,checkprops,
& vecs,corrint,maxint,rdistf)
! calculates correlation function
use defs
implicit none
double precision, intent(in) :: r(nr),vecs(1:3,1:3)
double precision gcorr(nr),rdistf(nr)
type (atom), intent(in) :: checkatoms(ncheckatoms)
double precision, intent(in) :: checkprops(ncheckatoms)
integer, intent(in) :: nr, ncheckatoms
integer i,j,k,l,m,n,nsample(1:nr),nuc(1:3)
double precision distvec(1:3),dist,gav,alats(1:3),corrint,
& maxint,vol,vsphere
do i=1,3
alats(i)=sqrt(vecs(i,1)**2+vecs(i,2)**2+vecs(i,3)**2)
nuc(i)=ceiling(r(nr)/alats(i))
end do
! volume of the sphere with radius rmax (up to which the corr.
! fct. and rdf are calculated)
vsphere=4.0D0*Pi*r(nr)**3/(3.0D0)
!print*,'nuc=',nuc
nsample=0
gcorr=0.0D0
rdistf=0.0D0
gav=0.0D0
do i=1,ncheckatoms
gav=gav+checkprops(i)
do j=1,ncheckatoms
if(j.ne.i) then
do l=-nuc(1),nuc(1)
do m=-nuc(2),nuc(2)
do n=-nuc(3),nuc(3)
! distance in fractional coordinates
distvec(1)=checkatoms(j)%where(1)+dble(l)
& -checkatoms(i)%where(1)
distvec(2)=checkatoms(j)%where(2)+dble(m)
& -checkatoms(i)%where(2)
distvec(3)=checkatoms(j)%where(3)+dble(n)
& -checkatoms(i)%where(3)
! distance in absolute coordinates
distvec(1:3)=distvec(1)*vecs(1,1:3)
& +distvec(2)*vecs(2,1:3)
& +distvec(3)*vecs(3,1:3)
dist=sqrt(distvec(1)**2+distvec(2)**2
& +distvec(3)**2)
! corr. function
if (dist.le.r(1)) then
gcorr(1)=gcorr(1)+checkprops(i)*checkprops(j)
rdistf(1)=rdistf(k)+1.0D0/r(1)**2
nsample(1)=nsample(1)+1
end if
do k=2,nr
if (dist.gt.r(k-1).and.dist.le.r(k)) then
gcorr(k)=gcorr(k)+checkprops(i)*checkprops(j)
rdistf(k)=rdistf(k)+1.0D0/r(k)**2
nsample(k)=nsample(k)+1
end if
end do
end do
end do
end do
end if
end do
end do
gav=gav/dble(ncheckatoms)
!print*,gav
do k=1,nr
if (nsample(k).gt.0) gcorr(k)=gcorr(k)/dble(nsample(k))-gav**2
end do
! volume
vol=vecs(1,1)*(vecs(2,2)*vecs(3,3)
& -vecs(2,3)*vecs(3,2))
& +vecs(1,2)*(vecs(2,3)*vecs(3,1)
& -vecs(2,1)*vecs(3,3))
& +vecs(1,3)*(vecs(2,1)*vecs(3,2)
& -vecs(2,2)*vecs(3,1))
vol=abs(vol)
rdistf=rdistf*vol/(dble(ncheckatoms**2)*4.0D0*Pi*(r(2)-r(1)))
!rdistf=rdistf*vsphere/(dble(ncheckatoms**2)*4.0D0*Pi*(r(2)-r(1)))
!integrate correlation function
corrint=0.0D0
maxint=0.0D0
do k=1,nr
corrint=corrint+r(k)**2*gcorr(k)
maxint=maxint+r(k)**2
end do
corrint=corrint*4.0D0*Pi*(r(2)-r(1))
maxint=maxint*4.0D0*Pi*(r(2)-r(1))
end subroutine
c---------------------------------------------------------------------
subroutine abs2frac(abscoords,cell,fraccoords)
! transforms absolute to fractional coordinates
implicit none
double precision, intent(in) :: abscoords(1:3),cell(1:3,1:3)
double precision fraccoords(1:3),matrix(1:3,1:3),
& inversematrix(1:3,1:3)
integer i,j
do i=1,3
do j=1,3
matrix(i,j)=cell(j,i)
end do
end do
call invert_matrix(matrix,inversematrix)
do i=1,3
fraccoords(i)=0.0D0
do j=1,3
fraccoords(i)=fraccoords(i)+inversematrix(i,j)*abscoords(j)
end do
end do
end subroutine
c---------------------------------------------------------------------
subroutine frac2abs(fraccoords,vecs,abscoords)
! transforms fractional to absolute coordinates
implicit none
double precision, intent(in) :: fraccoords(1:3),vecs(1:3,1:3)
double precision abscoords(1:3)
integer i,j
abscoords=0.0D0
do i=1,3
do j=1,3
abscoords(i)=abscoords(i)+fraccoords(j)*vecs(j,i)
end do
end do
end subroutine
c---------------------------------------------------------------------
subroutine invert_matrix(inmatrix,outmatrix)
! this subroutine inverts a 3x3x3 matrix.
implicit none
double precision, intent(in) :: inmatrix(1:3,1:3)
double precision, intent(out) :: outmatrix(1:3,1:3)
double precision :: detin,identity(1:3,1:3)
integer i,j,k
!---------------------------------------------------------------
detin=inmatrix(1,1)*inmatrix(2,2)*inmatrix(3,3)
& +inmatrix(1,2)*inmatrix(2,3)*inmatrix(3,1)
& +inmatrix(1,3)*inmatrix(2,1)*inmatrix(3,2)
& -inmatrix(3,1)*inmatrix(2,2)*inmatrix(1,3)
& -inmatrix(3,2)*inmatrix(2,3)*inmatrix(1,1)
& -inmatrix(3,3)*inmatrix(2,1)*inmatrix(1,2)
outmatrix(1,1)=inmatrix(2,2)*inmatrix(3,3)
& -inmatrix(3,2)*inmatrix(2,3)
outmatrix(1,2)=inmatrix(1,3)*inmatrix(3,2)
& -inmatrix(1,2)*inmatrix(3,3)
outmatrix(1,3)=inmatrix(1,2)*inmatrix(2,3)
& -inmatrix(1,3)*inmatrix(2,2)
outmatrix(2,1)=inmatrix(2,3)*inmatrix(3,1)
& -inmatrix(2,1)*inmatrix(3,3)
outmatrix(2,2)=inmatrix(1,1)*inmatrix(3,3)
& -inmatrix(1,3)*inmatrix(3,1)
outmatrix(2,3)=inmatrix(1,3)*inmatrix(2,1)
& -inmatrix(1,1)*inmatrix(2,3)
outmatrix(3,1)=inmatrix(2,1)*inmatrix(3,2)
& -inmatrix(2,2)*inmatrix(3,1)
!outmatrix(3,2)=inmatrix(2,1)*inmatrix(3,1) ! wrong!
outmatrix(3,2)=inmatrix(1,2)*inmatrix(3,1)
& -inmatrix(1,1)*inmatrix(3,2)
outmatrix(3,3)=inmatrix(1,1)*inmatrix(2,2)
& -inmatrix(1,2)*inmatrix(2,1)
outmatrix=outmatrix/detin
! check if inmatrix*outmatrix=1
!identity=0.0D0
!do i=1,3
! do j=1,3
! do k=1,3
! identity(i,j)=identity(i,j)+inmatrix(i,k)*outmatrix(k,j)
! end do
! end do
!end do
!write(12,*) ' matrix*inverted_matrix:'
!do i=1,3
! write(12,' (3(F10.6))') identity(i,1:3)
!end do
!write(12,*)' Subroutine finished successfully.'
!write(12,*)' *********************************************'
end subroutine
c---------------------------------------------------------------------
subroutine mirror(incoords,cell,nmirror,mirrorcoords,tolbound)
! finds out if atom sits on cell boundary and gives the number of
! mirror atoms and their coordinates
use defs
implicit none
double precision, intent(in) :: incoords(1:3),cell(1:3,1:3)
double precision :: mirrorcoords(1:8,1:3),fraccoords(1:3)
double precision :: mirrorfcoords(1:3),tolbound(1:3)
integer nmirror,i,j,k,l,m
mirrorfcoords=0.0D0
call abs2frac(incoords,cell,fraccoords)
!write(12,*)' fract. coords:',fraccoords
nmirror=0
do i=-1,1
do j=-1,1
do k=-1,1
mirrorfcoords(1)=fraccoords(1)+dble(i)
mirrorfcoords(2)=fraccoords(2)+dble(j)
mirrorfcoords(3)=fraccoords(3)+dble(k)
if (mirrorfcoords(1).ge.-tolbound(1)
& .and.mirrorfcoords(1).le.1.0D0+tolbound(1)
& .and.mirrorfcoords(2).ge.-tolbound(2)
& .and.mirrorfcoords(2).le.1.0D0+tolbound(2)
& .and.mirrorfcoords(3).ge.-tolbound(3)
& .and.mirrorfcoords(3).le.1.0D0+tolbound(3)) then
nmirror=nmirror+1
mirrorcoords(nmirror,1:3)=0.0D0
do l=1,3
do m=1,3
mirrorcoords(nmirror,l)=mirrorcoords(nmirror,l)
& +mirrorfcoords(m)*cell(m,l)
end do
end do
end if
end do
end do
end do
!write(12,9000)nmirror,fraccoords
9000 format(' nmirror=',I2,', xfrac=',3(F10.5))
!do i=1,nmirror
!write(12,9001) mirrorcoords(i,1:3)
!end do
9001 format(3(F15.10))
end subroutine
c---------------------------------------------------------------------
subroutine writecoorat(atoms,natoms,vecs,outfile)
! writes coordinates to MBPP COORAT file
use defs
implicit none
character line*100,nameat*8
character (LEN=*), intent(in) :: outfile
double precision vecs(1:3,1:3),xabs(1:3),xfrac(1:3)
integer i,iinf,idum,natoms,nele,j,numele,iele
logical newele
type(atom) :: atoms(natoms)
type(element), allocatable :: eles(:)
open(51,file=outfile,status='replace')
do i=1,natoms
xabs(1:3)=atoms(i)%where(1:3)
call abs2frac(xabs,vecs,xfrac)
atoms(i)%where(1:3)=xfrac(1:3)
end do
close(50)
! count elements and number of atoms of each element
atoms(1:natoms)%written=.false.
nele=0
do i=1,natoms
newele=.true.
do j=1,i-1
if (atoms(i)%name(1:8).eq.atoms(j)%name(1:8))
& newele=.false.
end do
if (newele) nele=nele+1
end do
write(12,'(8x,"Found ",I4," elements.")')nele
allocate(eles(1:nele))
! get names of elements
iele=1
do i=1,natoms
newele=.true.
do j=1,i-1
if (atoms(i)%name(1:8).eq.atoms(j)%name(1:8))
& newele=.false.
end do
if (newele) then
eles(iele)%name=atoms(i)%name
iele=iele+1
end if
end do
! get numbers of elements
do iele=1,nele
numele=0
do j=1,natoms
if(atoms(j)%name.eq.eles(iele)%name) numele=numele+1
end do
eles(iele)%howmany=numele
end do
!write(12,'(8x,"Found ",I4," elements.")')nele
!write(12,'(8x,"Elements, number of atoms of each element:")')
!do i=1,nele
! write(12,'(8x,A8,I6)') eles(i)%name,eles(i)%howmany
!end do
!write COORAT file
do iele=1,nele
write(51,'(4x,"natom= ",I6," name= ",A8)')
& eles(iele)%howmany,eles(iele)%name
do i=1,natoms
if(atoms(i)%name.eq.eles(iele)%name)
& write(51,'(3(F15.10))') atoms(i)%where
end do
end do
!atname=atoms(1)%name
!do i=1,natoms
! if atoms(i)%written.eq.
!
!end do
close(51)
!write(12,fsubend)
! return
! errors:
!100 write(12,'(8x,"Error: file INPUT.COFIMA ended unexpectedly")')
!nerr=nerr+1
! return
!110 write(12,'(8x,"Error: CONFIG file ended unexpectedly")')
! close(50)
! close(51)
!nerr=nerr+1
! return
end subroutine
c---------------------------------------------------------------------
subroutine sxyz2cfg()
! converts Adham's special xyz format to cfg
use defs
implicit none
integer natoms,nele,i,j,iele,numele,idum
character infile*25,outfile*25
character line*100,chardum*10,propnames(1:4)*20
logical newele
type(atom), allocatable :: atoms(:)
type(element), allocatable :: eles(:)
double precision alat,vecs(1:3,1:3)
double precision, allocatable :: props(:,:)
!character FMT1*1024,FMT2*1024
write(12,fsubstart)trim(adjustl('sxyz2cfg'))
read(10,*) infile
read(10,*) outfile
open(55,file=infile,status='old')
! read number of atoms
read(55,*) natoms
! read atom coordinates and properties
allocate(atoms(natoms),props(1:natoms,1:4))
read(55,'(A100)') line
do i=1,natoms
read(55,*) atoms(i)%name,atoms(i)%where,props(i,1:4)
end do
! count elements and number of atoms of each element
!atoms(1:natoms)%written=.false.
nele=0
do i=1,natoms
newele=.true.
do j=1,i-1
if (atoms(i)%name(1:8).eq.atoms(j)%name(1:8))
& newele=.false.
end do
if (newele) nele=nele+1
end do
write(12,'(8x,"Found ",I4," elements.")')nele
allocate(eles(1:nele))
! get names of elements
iele=1
do i=1,natoms
newele=.true.
do j=1,i-1
if (atoms(i)%name(1:8).eq.atoms(j)%name(1:8))
& newele=.false.
end do
if (newele) then
eles(iele)%name=atoms(i)%name
iele=iele+1
end if
end do
! get numbers of elements
do iele=1,nele
numele=0
do j=1,natoms
if(atoms(j)%name.eq.eles(iele)%name) numele=numele+1
end do
eles(iele)%howmany=numele
end do
! read lattice constants, masses,property names from input file
read(55,'(A100)') line
read(55,*) alat
read(55,'(A100)') line
do i=1,3
read(55,*) vecs(i,1:3)
end do
do iele=1,nele
read(55,*) chardum,chardum,eles(iele)%mass
end do
read(55,'(A100)') line
do i=1,4
read(55,*) chardum,idum,propnames(i)
end do
close(55)
! write cfg file
open(56,file=outfile,status='replace')
! write(56,'("Number of particles =",I)') natoms
WRITE(FMT2,*) natoms
WRITE(FMT1,*) '("Number of particles =",I',len(trim(FMT2)),')'
WRITE(56,FMT1) natoms
write(56,'("A = 1 Angstrom (basic length-scale)")')
do i=1,3
write(56,'("H0(",I1,",1) = ",F12.6," A",/,
& "H0(",I1,",2) = ",F12.6," A",/,
& "H0(",I1,",3) = ",F12.6," A")')
& i,vecs(i,1),i,vecs(i,2),i,vecs(i,3)
end do
write(56,'(".NO_VELOCITY.")')
write(56,'("entry_count = 7")')
do iele=1,nele
write(56,'(F10.5)') eles(iele)%mass
write(56,'(8A)') eles(iele)%name
do j=1,natoms
if (atoms(j)%name.eq.eles(iele)%name)
& write(56,1000) atoms(j)%where,props(j,1:4)
end do
end do
close(56)
1000 format(3(F15.7),4(F12.5))
write(12,fsubend)
end subroutine
c---------------------------------------------------------------------
subroutine sxyz2config()
! converts Adham's special xyz (sxyz) format to DLPOLY CONFIG
! format
use defs
implicit none
integer natoms,nele,i,j,iele,numele,idum,imcon
character infile*25,outfile*25
character line*100,chardum*10,propnames(1:4)*20
logical newele
type(atom), allocatable :: atoms(:)
type(element), allocatable :: eles(:)
double precision alat,vecs(1:3,1:3),x,y,z
double precision, allocatable :: props(:,:)
write(12,fsubstart)trim(adjustl('sxyz2config'))
read(10,*) infile
read(10,*) outfile
read(10,*)imcon
open(55,file=infile,status='old')
! read number of atoms
read(55,*) natoms
! read atom coordinates and properties
allocate(atoms(natoms),props(1:natoms,1:4))
read(55,'(A100)') line
do i=1,natoms
read(55,*) atoms(i)%name,atoms(i)%where,props(i,1:4)
end do
! count elements and number of atoms of each element
!atoms(1:natoms)%written=.false.
nele=0
do i=1,natoms
newele=.true.
do j=1,i-1
if (atoms(i)%name(1:8).eq.atoms(j)%name(1:8))
& newele=.false.
end do
if (newele) nele=nele+1
end do
write(12,'(8x,"Found ",I4," elements.")')nele
allocate(eles(1:nele))
! get names of elements