Line data Source code
1 : MODULE m_nstm3
2 : USE m_juDFT
3 : !***********************************************************************
4 : ! included writing to vacwave!
5 : ! set up mapping array to general G_parallel(j)=(gvac1(j),gvac2(j))
6 : ! for vacuum density in order to write out information
7 : ! on electronic structure for calculation of tunneling current
8 : ! change by shz, Jan.99
9 : !
10 : !***********************************************************************
11 : CONTAINS
12 0 : SUBROUTINE nstm3(sym,atoms,vacuum,stars,lapw,ikpt,input,jspin,kpts,&
13 0 : cell,evac,vz,gvac1d,gvac2d)
14 :
15 : USE m_sort
16 : USE m_types_setup
17 :
18 : USE m_types_lapw
19 : USE m_types_kpts
20 : IMPLICIT NONE
21 :
22 : TYPE(t_input),INTENT(IN) :: input
23 : TYPE(t_vacuum),INTENT(IN) :: vacuum
24 : TYPE(t_sym),INTENT(IN) :: sym
25 : TYPE(t_stars),INTENT(IN) :: stars
26 : TYPE(t_lapw),INTENT(IN) :: lapw
27 : TYPE(t_cell),INTENT(IN) :: cell
28 : TYPE(t_kpts),INTENT(IN) :: kpts
29 : TYPE(t_atoms),INTENT(IN) :: atoms
30 : ! ..
31 : ! .. Scalar Arguments ..
32 : INTEGER, INTENT (IN) :: ikpt
33 : INTEGER, INTENT (IN) :: jspin
34 : ! ..
35 : ! .. Array Arguments ..
36 : REAL, INTENT (IN) :: evac(2)
37 : REAL, INTENT (IN) :: vz(:,:)!(vacuum%nmzd,2)
38 : INTEGER, INTENT (OUT) :: gvac1d(:),gvac2d(:) !(lapw%dim_nv2d())
39 : ! ..
40 : ! .. Local Scalars
41 : INTEGER n2,k,j,i,ivac
42 : REAL dz0
43 : ! ..
44 : ! .. Local Arrays ..
45 0 : INTEGER gvac1(SIZE(gvac1d)),gvac2(SIZE(gvac1d)),gindex(SIZE(gvac1d))
46 0 : REAL gvacl(SIZE(gvac1d)),gvac(2)
47 : ! ..
48 : !
49 0 : IF (ikpt.EQ.1) THEN
50 0 : n2 = 0
51 0 : k_loop: DO k = 1,lapw%nv(jspin)
52 0 : DO j = 1,n2
53 0 : IF (lapw%k1(k,jspin).EQ.gvac1(j).AND.lapw%k2(k,jspin).EQ.gvac2(j)) THEN
54 : CYCLE k_loop
55 : END IF
56 : ENDDO
57 0 : n2 = n2 + 1
58 0 : gvac1(n2) = lapw%k1(k,jspin)
59 0 : gvac2(n2) = lapw%k2(k,jspin)
60 0 : DO i=1,2
61 0 : gvac(i)=lapw%k1(k,jspin)*cell%bmat(1,i)+lapw%k2(k,jspin)*cell%bmat(2,i)
62 : END DO
63 0 : gvacl(n2) = SQRT(REAL(gvac(1)**2+gvac(2)**2))
64 : ENDDO k_loop
65 0 : CALL sort(gindex(:n2),gvacl)
66 0 : DO j = 1,n2
67 : ! gvac1d, gvac2d are now ordered by increasing length
68 0 : gvac1d(j)=gvac1(gindex(j))
69 0 : gvac2d(j)=gvac2(gindex(j))
70 : END DO
71 : !
72 0 : IF (jspin.EQ.1) THEN
73 : ! WRITE (87,'(f10.6,1x,i1,1x,f10.6)') banddos%tworkf,input%jspins,cell%area
74 0 : WRITE (87,'(2(f10.6,1x))') cell%amat(1,1), cell%amat(2,1)
75 0 : WRITE (87,'(2(f10.6,1x))') cell%amat(1,2), cell%amat(2,2)
76 0 : WRITE (87,'(2(f10.6,1x))') cell%bmat(1,1), cell%bmat(2,1)
77 0 : WRITE (87,'(2(f10.6,1x))') cell%bmat(1,2), cell%bmat(2,2)
78 0 : WRITE (87,'(i2)') sym%nop2
79 0 : DO j = 1, sym%nop2
80 0 : WRITE (87,'(i2,1x,i2)') sym%mrot(1,1,j), sym%mrot(1,2,j)
81 0 : WRITE (87,'(i2,1x,i2)') sym%mrot(2,1,j), sym%mrot(2,2,j)
82 : END DO
83 0 : WRITE (87,'(i3)') n2
84 0 : DO j = 1,n2
85 0 : WRITE (87,'(3(i3,1x),f10.6)') j, gvac1(gindex(j)), &
86 0 : & gvac2(gindex(j)),gvacl(gindex(j))
87 : END DO
88 : !
89 : ! Write info on 2D-starfunctions
90 :
91 0 : WRITE (87,'(i2,1x,i2,1x,i2)') stars%mx1,stars%mx2, stars%ng2
92 0 : DO i=1, stars%ng2
93 0 : WRITE (87,'(i2)') stars%nstr2(i)
94 : END DO
95 0 : DO i=-stars%mx1, stars%mx1
96 0 : DO j=-stars%mx2,stars%mx2
97 : !WRITE (87,'(i2,1x,e12.4)') stars%ig2(stars%ig(i,j,0)),stars%rgphs(i,j,0)
98 : END DO
99 : END DO
100 : END IF
101 0 : WRITE (87,'(i1,1x,i1)') jspin, vacuum%nvac
102 0 : WRITE (87,'(2(e16.8,1x))') (evac(i), i=1,vacuum%nvac)
103 0 : WRITE (87,'(2(e16.8,1x))') (vz(vacuum%nmz,i), i=1,vacuum%nvac)
104 0 : dz0=0.0
105 0 : DO i=1, atoms%nat
106 0 : IF (ABS(atoms%taual(3,i)).GT.dz0) dz0=ABS(atoms%taual(3,i))
107 : END DO
108 0 : dz0=cell%z1-dz0*cell%amat(3,3)
109 0 : WRITE (87,'(i3,1x,f6.4,1x,f12.6)') vacuum%nmz,vacuum%delz,dz0
110 0 : DO ivac=1,vacuum%nvac
111 0 : DO i=1, vacuum%nmz
112 0 : WRITE (87,'(e16.8)') vz(i,ivac)
113 : END DO
114 : END DO
115 0 : WRITE (87,'(i4)') kpts%nkpt
116 : END IF
117 :
118 : ! only write here if not on T3E
119 :
120 :
121 0 : WRITE (87,'(i3,1x,f12.6)') ikpt,kpts%wtkpt(ikpt)
122 :
123 0 : END SUBROUTINE nstm3
124 : END MODULE m_nstm3
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