forked from hornos/lev00
-
Notifications
You must be signed in to change notification settings - Fork 0
/
stm_TH.f90
465 lines (453 loc) · 18.6 KB
/
stm_TH.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
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
subroutine stm_TH(grid)
!....................................................................
! A box is chosen inside the cell and the density in the box is
! written into a file in the cube gOpenMol format.
!....................................................................
use param
use atoms
use menu
implicit none
real*8,parameter :: tiny=0.0001
real*8 GRID(NGX,NGY,NGZ)
real*8,dimension(3) :: Center=(/0.0,0.0,0.0/),Face=(/1.0,1.0,1.0/)
integer,dimension(3) :: ngrid=(/20,20,20/)
real*8 Direct(3,3),da(3),vect(3,3),Bot,Top,corner(3),LDOS,Zmin,Zmax
integer nChrg,j,i,ix,iy,iz,i1,i2,i3,nat,j1,Nltrp
logical Yes_Do,Yes_Z,Yes_Curr,Yes_XY,Yes_Spctr,Yes_Empty_lines
character cha2*2,Title*50,title_pl(9)*7,cha1
data Title/' '/
real*8,allocatable,dimension(:,:) :: Jmin,Jmax
real*8,allocatable,dimension(:,:) :: LatPos
real*8,allocatable,dimension(:) :: Zldos
real*8 Imin,Imax,z,x(3),denval,z1,z2,zz,R(3),R1(3),R2(3),spctr(9)
!
!................. setting for the box orientation (fixed here)
Direct=0.0 ; Direct(1,1)=1.0 ; Direct(2,2)=1.0 ; Direct(3,3)=1.0
!................. initial setting for the Z-window for atoms to be shown in [Sh]
Zmax=0.0 ; Zmin=-2.0
!................. initialisation for spectrosopy
Nltrp=1 ; allocate(LatPos(3,Nltrp))
!................. start the main menu
!
Yes_Do=.false. ; Yes_Z=.false. ; Yes_Curr=.false. ; Yes_XY=.false.
Yes_Spctr=.false. ; Yes_Empty_lines=.true.
1 write(*,*)
write(*,*)'............MENU for STM/TH ...........................'
write(*,*)'***[ Surface MUST be perpendicular to the Z axis ! ]***'
write(*,*)'......... Change these parameters if necessary:........'
write(*,*)
write(*,'(a)') '---------- T H - S T M i m a g e -------------'
write(*,'(a,2(f10.5,a))') ' 1. Surface area center is at: (', &
Center(1),',',Center(2),')'
write(*,'(a)')' Directions of the surface area are fixed along:'
write(*,'(10x,a,3(f10.5,a))') &
'1 <',Direct(1,1),',',Direct(1,2),',',Direct(1,3),' >'
write(*,'(10x,a,3(f10.5,a))') &
'2 <',Direct(2,1),',',Direct(2,2),',',Direct(2,3),' >'
write(*,'(a,2(1x,f10.5))') &
' 2. Lengths of the surface area (in A) are: ',Face(1),Face(2)
corner(1:2)=Center(1:2)-0.5*Face(1:2)
if(Yes_Z) then
Face(3)=Top-Bot ; corner(3)=Bot
write(*,'(5x,a,3(1x,f10.5))') &
'>>>> the starting point (corner) of the box is at ', &
(corner(i),i=1,3)
if(Yes_Curr) then
write(*,'(a,f10.5)') ' I. Value of LDOS within the window = ',LDOS
else
write(*,'(a)') ' I. Value of LDOS within the window = UNDERFINED'
end if
end if
write(*,'(a,3(1x,i3))') &
' 4. The grid in the box in 3 directions: ',(ngrid(i),i=1,3)
nChrg=ngrid(1)*ngrid(2)*ngrid(3)
write(*,'(5x,a,i10)')'>>>> total number of grid points = ',nChrg
if(Yes_Z) then
do i=1,3
da(i)=Face(i)/ngrid(i) ; vect(i,1:3)=Direct(i,1:3)*da(i)
end do
write(*,'(5x,a,3(x,f10.5))')'>>>> steps along 3 directions are ', &
(da(i),i=1,3)
if(Yes_Curr) then
if(.not.Yes_Do) then
write(*,'(a)') ' Ci. Calculate IMAGE of constant LDOS topography'
else
write(*,'(a)') ' Ci. Calculate constant LDOS topography - DONE!'
write(*,'(a)') ' Vi. PREVIEW the LDOS'
write(*,'(a)') ' Ps. Create the Postscript of the LDOS'
end if
end if
end if
write(*,'(a)') ' Sh. SHOW (X,Y)-coordinates of surface atoms within the PLOT'
write(*,'(a)') '------------ S p e c t r o s c o p y ------------'
write(*,'(a,i3)') ' Np. Number of points along Z axis = ',ngrid(3)
write(*,'(a,i3)') ' Nl. Number of lateral points to consider = ',Nltrp
if(Yes_XY) then
write(*,'(a)') ' XY. Lateral points - KNOWN'
write(*,'(a)') ' Sl. Show Lateral points'
if(Yes_Z) then
if(Yes_Spctr) then
write(*,'(a)') ' Cs. Calculate spectroscopy curves- DONE!'
write(*,'(a)') ' Vs. PREVIEW the spectroscopy'
else
write(*,'(a)') ' Cs. Calculate spectroscopy curves'
end if
end if
else
write(*,'(a,i3)') ' XY. Specify lateral points - yet UNDEFINED'
end if
write(*,'(a)') '------- G e n e r a l s e t t i n g s ---------'
if(Yes_Z) then
write(*,'(2(a,f10.5))') &
' BT. Bottom and top of the box (along Z, in A) are: ',Bot,',',Top
write(*,'(5x,2(a,f10.5),a)') '>>>> LDOS window found = [ ',Imin,',',Imax,' ]'
else
write(*,'(a)') &
' BT. Bottom and top of the box (along Z, in A) are UNDERFINED'
end if
write(*,'(a)') ' An. Coordinates are specified in: '//angstr
write(*,'(a)') ' Co. Show current atomic positions in fractional/Cartesian'
write(*,'(2(a,f10.5),a)') &
' zW. Z-window to SHOW (X,Y)-positions of atoms: [ ',Zmin,',',Zmax,' ]'
if(Yes_Empty_lines) then
write(*,*)' El. Add empty lines in the constant LDOS file <--- YES'
else
write(*,*)' El. Add empty lines in the constant LDOS file <--- NO'
end if
if(type_prv.eq.'2d-old-') then
write(*,'(a,a7)') ' 3D. PREVIEW/Ps type: 2D + contours'
write(*,*) ' cl. PREVIEW/Ps: number of contour levels = ',nclasses
else if(type_prv.eq.'2d-col-') then
write(*,'(a,a7)') ' 3D. PREVIEW/Ps type: 2D + colours'
else if(type_prv.eq.'2d-gray') then
write(*,'(a,a7)') ' 3D. PREVIEW/Ps type: 2D + gray palette'
else if(type_prv.eq.'3d-old-') then
write(*,'(a,a7)') ' 3D. PREVIEW/Ps type: 3D + grid lines'
else if(type_prv.eq.'3d-c-2d') then
write(*,'(a,a7)') ' 3D. PREVIEW/Ps type: 3D + 2D underneath; in colour'
else if(type_prv.eq.'3d-g-2d') then
write(*,'(a,a7)') ' 3D. PREVIEW/Ps type: 3D + 2D underneath; in gray'
else if(type_prv.eq.'3d-col-') then
write(*,'(a,a7)') ' 3D. PREVIEW/Ps type: 3D; in colour'
else if(type_prv.eq.'3d-col-') then
write(*,'(a,a7)') ' 3D. PREVIEW/Ps type: 3D; in colour'
end if
write(*,'(a)') '------------ C a l c u l a t o r ----------------'
write(*,'(a)') ' cT. Centre of a triangle of points/atoms'
write(*,'(a)') ' mD. Middle distance between two points/atoms'
write(*,'(a)') '------- L e a v e t h e m e n u -------------'
write(*,'(a)')' Q. Return to the previous menu'
write(*,*)
write(*,*)'------> Choose the item and press ENTER:'
read (*,'(a)',err=1) cha2
!
![1]__________ give the central point
!
IF(trim(cha2).eq.'1') THEN
write(*,*)'Give the center of your surface area :'
write(*,*)'*** Z coordinate will be ignored ***'
call givepoint(Center(1),Center(2),Center(3),angstr)
Yes_Do=.false.
!
![2]__________ choose lengths of the area sides
!
ELSE IF(trim(cha2).eq.'2') THEN
12 WRITE(*,'(a)')'Give lengths of the surface area (in A)'
read(*,*,err=12) (Face(j),j=1,2)
Face(1)=abs(Face(1)) ; if(Face(1).lt.tiny) go to 12
Face(2)=abs(Face(2)) ; if(Face(2).lt.tiny) go to 12
Yes_Do=.false.
!
![BT]__________ choose bottom and top of the box (along Z)
!
ELSE IF(trim(cha2).eq.'BT') THEN
14 WRITE(*,'(a)')'Give BOTTOM and TOP of the surface area (in A)'
read(*,*,err=14) Bot,Top
if(Top-Bot .lt. tiny) go to 14
!
!___________________ analyse the LDOS: find the window of currents for the
! heights between Bot and Top
write(*,*)'... Analysing the LDOS ...'
allocate (Jmin(NGX,NGY)) ; allocate (Jmax(NGX,NGY))
do ix=1,NGX
do iy=1,NGY
Imin=1.e10 ; Imax=-1.e10
do iz=1,NGZ
z = (ix-1)*DIRC(1,3)/NGX + (iy-1)*DIRC(2,3)/NGY + (iz-1)*DIRC(3,3)/NGZ
if(z.ge.Bot .and. z.le.Top) then
if(grid(ix,iy,iz) .gt. Imax) Imax=grid(ix,iy,iz)
if(grid(ix,iy,iz) .lt. Imin) Imin=grid(ix,iy,iz)
endif
end do
Jmin(ix,iy)=Imin
Jmax(ix,iy)=Imax
end do
end do
!_______________________ find the lagest minimum value Imin and the smallest maximum
! value Imax across all lateral grid points
Imax= 1.e10 ; Imin=-1.e10
do ix=1,NGX
do iy=1,NGY
if(Jmin(ix,iy) .ge. Imin) Imin=Jmin(ix,iy)
if(Jmax(ix,iy) .lt. Imax) Imax=Jmax(ix,iy)
end do
end do
deallocate (Jmin) ; deallocate (Jmax)
write(*,'(2(a,f10.5),a)') '... LDOS window found = [ ',Imin,',',Imax,' ]'
Yes_Z=.true. ; Yes_Do=.false. ; Yes_Spctr=.false. ; Yes_Curr=.false.
!
![4]__________ choose the grid in the box
!
ELSE IF(trim(cha2).eq.'4') THEN
13 write(*,'(a)') 'Specify the number of grid points in all 3 directions:'
read(*,*,err=13) (ngrid(i),i=1,3)
do i=1,3
if(ngrid(i).lt.1) go to 13
end do
Yes_Do=.false.
!
![I]__________ choose LDOS value within the window
!
ELSE IF(trim(cha2).eq.'I' .and. Yes_Z) THEN
21 write(*,'(2(a,f10.5),a)')'Specify the LDOS value within [ ',Imin,',',Imax,' ]'
read(*,*,err=21) LDOS
if(LDOS.lt.Imin .or. LDOS.gt.Imax) go to 21
Yes_Curr=.true. ; Yes_Do=.false.
!
![Ci]__________ calculate the current topography
!
ELSE IF(trim(cha2).eq.'Ci' .and. Yes_Z .and. Yes_Curr) THEN
allocate(Zldos(ngrid(3)))
write(*,'(a)') 'Opening the file for the constant LDOS ....'
open(31,file='ldos.dat',form='formatted',status='unknown')
do i1=0,ngrid(1)-1
do i2=0,ngrid(2)-1
do i3=0,ngrid(3)-1
!_________________________ Cartesian position of the grid point in the box
x(1)= i1*vect(1,1)+i2*vect(2,1)+i3*vect(3,1)+corner(1)
x(2)= i1*vect(1,2)+i2*vect(2,2)+i3*vect(3,2)+corner(2)
x(3)= i1*vect(1,3)+i2*vect(2,3)+i3*vect(3,3)+corner(3)
!_________________________ interpolate the density at x()
call reducn(x,DIRC,BCELL)
call interpolate(x,BCELL,denval,grid)
Zldos(i3+1)=denval
end do
!_________________________ determine the height corresponding to the given LDOS
do i3=1,ngrid(3)-1
if( (LDOS.ge.Zldos(i3) .and. LDOS.lt.Zldos(i3+1)) .or. &
(LDOS.ge.Zldos(i3+1) .and. LDOS.lt.Zldos(i3)) ) then
x(1)= i1*vect(1,1)+i2*vect(2,1)+i3*vect(3,1)+corner(1)-Center(1)
x(2)= i1*vect(1,2)+i2*vect(2,2)+i3*vect(3,2)+corner(2)-Center(2)
z1=i1*vect(1,3)+i2*vect(2,3)+i3*vect(3,3)+corner(3)
z2=i1*vect(1,3)+i2*vect(2,3)+(i3+1)*vect(3,3)+corner(3)
zz=z1+(LDOS-Zldos(i3))*(z2-z1)/(Zldos(i3+1)-Zldos(i3))
write(31,'(3(e13.5,x))') x(1),x(2),zz
exit
end if
end do
end do
if(Yes_Empty_lines) write(31,*)
end do
close (31)
write(*,*)'Done! The file <ldos.dat> created!'
deallocate(Zldos)
Yes_Do=.true.
!
![Vi]__________ preview LDOS image
!
ELSE IF(trim(cha2).eq.'Vi' .and. Yes_Do) THEN
call Plot3d('ldos.dat',8,Title, &
'X-coordinate (A) ','Y-coordinate (A) ', &
'Z-coordinate ','Screen', 33,nclasses,type_prv)
!
![Ps]__________ create a Postscript file for the LDOS
!
ELSE IF(trim(cha2).eq.'Ps' .and. Yes_Do) THEN
call Plot3d('ldos.dat',8,Title, &
'X-coordinate (A) ','Y-coordinate (A) ', &
'Z-coordinate ','Postsc', 33,nclasses,type_prv)
write(*,*)'... Postscript file <ldos.dat.ps> has been created'
!
![Sh]__________ show atomic positions via their X,Y coordinates on the PLOT [V];
! only atoms within the specified Z-window [Zmin,Zmax] are given
!
ELSE IF(trim(cha2).eq.'Sh') THEN
write(*,'(a)')'*****************************************************'
write(*,'(a)')'*** Only atoms within the Z-window are shown. ***'
write(*,'(a)')'*** Only atoms within the surface area are shown. ***'
write(*,'(2(a,f10.5),a)') &
'*** Z-window = [',Zmin,',',Zmax,'] ***'
write(*,*) '*****************************************************'
nat=0
do i=1,NSPEC
write(*,'(3a,i5)')'.... Species <',Species(i),'> ......> ',i
write(*,'(a)')' Tot Sp# |-X-in-PLOT-| |-Y-in-PLOT-| [--actual-Z-]'
do j=1,NspN(i)
nat=nat+1
if(TI(3,nat).ge.Zmin .and. TI(3,nat).le.Zmax) then
x(1:2)=TI(1:2,nat)-Center(1:2)
if(abs(x(1)).le.0.5*Face(1) .and. abs(x(2)).le.0.5*Face(2)) then
write(*,'(2(x,i5),2(4x,f10.5),2x,a,f10.5,a)') &
nat,j,(x(j1),j1=1,2),' [',TI(3,nat),' ]'
end if
end if
end do
end do
write(*,*)'Hit ENTER when done ...' ; read(*,*)
!
![Np]__________ number of points along Z for spectroscopy
!
ELSE IF(trim(cha2).eq.'Np') THEN
68 write(*,*)'Specify number of points for 1D plots:'
read(*,*,err=68) ngrid(3)
if(ngrid(3).lt.2) go to 68
Yes_Spctr=.false.
!
![Nl]__________ number of lateral points for spectroscopy
!
ELSE IF(trim(cha2).eq.'Nl') THEN
deallocate(LatPos)
69 write(*,*)'Specify number of lateral points for 1D plots (<10):'
read(*,*,err=69) Nltrp
if(Nltrp.lt.1 .or. Nltrp.gt.9) go to 69
allocate(LatPos(3,Nltrp))
Yes_Spctr=.false.
!
![XY]__________ specify lateral points for spectroscopy
!
ELSE IF(trim(cha2).eq.'XY') THEN
do i=1,Nltrp
write(*,'(a,i2,a)') &
'Specify X,Y,Z of the lateral point [',i,'] (only X,Y are kept)'
call givepoint(LatPos(1,i),LatPos(2,i),LatPos(3,i),angstr)
write(cha1,'(i1)') i
title_pl(i)='point '//cha1
end do
Yes_XY=.true. ; Yes_Spctr=.false.
!
![Sl]__________ show the lateral points for spectroscopy
!
ELSE IF(trim(cha2).eq.'Sl' .and. Yes_XY) THEN
write(*,'(a)')' # --actual-X- --actual-Y- | X-in-2D-PLOT Y-in-2D-PLOT'
do i=1,Nltrp
write(*,'(i2,2(x,f10.5),3x,a,2(x,f10.5))') &
i,LatPos(1,i),LatPos(2,i),' | ',LatPos(1,i)-Center(1),LatPos(2,i)-Center(2)
end do
write(*,*)'Hit ENTER when done ...' ; read(*,*)
!
![Cs]__________ calculate spectroscopy curves
!
ELSE IF(trim(cha2).eq.'Cs' .and. Yes_XY .and. Yes_Z) THEN
open(31,file='spectr.dat',form='formatted',status='unknown')
do i3=0,ngrid(3)-1
do i=1,Nltrp
x(1)=LatPos(1,i) ; x(2)=LatPos(2,i) ; x(3)=corner(3)+(i3-1)*da(3)
!_________________________ interpolate the density at R() (will be changed!)
R=x
call reducn(R,DIRC,BCELL)
call interpolate(R,BCELL,spctr(i),grid)
end do
write(31,'(f10.5,9(x,f10.5))') x(3),(spctr(i),i=1,Nltrp)
end do
close(31)
Yes_Spctr=.true.
!
![Vs]__________ preview spectroscopy curves
!
ELSE IF(trim(cha2).eq.'Vs' .and. Yes_Spctr) THEN
call Plot_bunch(Nltrp,'spectr.dat',10,Title,title_pl, &
'Z (A) ',&
'LDOS (arb. units) ', 'Screen', 33)
!
![An]__________ choose the way how the coordinates are given
!
ELSE IF(trim(cha2).eq.'An') THEN
if(angstr.eq.'<Fractional>') then
angstr='<Angstroms> '
else if(angstr.eq.'<Angstroms> ') then
angstr='<AtomNumber>'
else if(angstr.eq.'<AtomNumber>') then
angstr='<Fractional>'
end if
!
![Co].... display atomic positions
!
ELSE IF(trim(cha2).eq.'Co') THEN
call show_atoms()
!
![cT]__________ centre of a triangle
!
ELSE IF(trim(cha2).eq.'cT') THEN
write(*,*)'Give the 1st point/atom:'
call givepoint(R(1),R(2),R(3),angstr)
write(*,*)'Give the 2nd point/atom:'
call givepoint(R1(1),R1(2),R1(3),angstr)
write(*,*)'Give the 3rd point/atom:'
call givepoint(R2(1),R2(2),R2(3),angstr)
x=(R+R1+R2)/3.0
write(*,*)'The centre of the triangle is at:',(x(i),i=1,3)
!
![mD]__________ middle distance between two points
!
ELSE IF(trim(cha2).eq.'mD') THEN
write(*,*)'Give the 1st point/atom:'
call givepoint(R(1),R(2),R(3),angstr)
write(*,*)'Give the 2nd point/atom:'
call givepoint(R1(1),R1(2),R1(3),angstr)
x=(R+R1)/2.0
write(*,*)'The middle distance between the points is at:', &
(x(i),i=1,3)
!
![3D].... contour or 3-dimensional for preview
!
ELSE IF(trim(cha2).eq.'3D') THEN
if(type_prv.eq.'2d-old-') then
type_prv='2d-col-'
else if(type_prv.eq.'2d-col-') then
type_prv='2d-gray'
else if(type_prv.eq.'2d-gray') then
type_prv='3d-old-'
else if(type_prv.eq.'3d-old-') then
type_prv='3d-c-2d'
else if(type_prv.eq.'3d-c-2d') then
type_prv='3d-g-2d-'
else if(type_prv.eq.'3d-g-2d') then
type_prv='3d-col-'
else if(type_prv.eq.'3d-col-') then
type_prv='2d-old-'
end if
!
![cl].... number of contour levels for preview
!
ELSE IF(trim(cha2).eq.'cl' .and. type_prv.eq.'2d-old-') THEN
75 write(*,*)'Specify the number of contour levels (2D only; must be > 2):'
read(*,*,err=75) nclasses
if(nclasses.lt.2) go to 75
!
![zW].... Z-window: z-values of atoms to be shown in option 'Sh'
!
ELSE IF(trim(cha2).eq.'zW') THEN
76 write(*,*)'Specify the Z window of coordinates for atoms to be shown in [Sh].'
write(*,*)'Give the low and high Z coordinates (A):'
read(*,*,err=76) Zmin,Zmax
if(Zmax-Zmin.lt.tiny) go to 76
!
![El].... whether add or not empty lines when saving the constant LDOS plot
!
ELSE IF(trim(cha2).eq.'El') THEN
if(Yes_Empty_lines) then
Yes_Empty_lines=.false.
else
Yes_Empty_lines=.true.
end if
!
![Q]__________ return to the previous menu
!
ELSE IF(trim(cha2).eq.'Q') THEN
deallocate(LatPos)
return
ELSE
write(*,*)'ERROR! Try again!'
END IF
go to 1
end subroutine stm_TH