[Wien] Some questions about wavefunctions (2)

[Kyohn Ahn]

Thank you very much for your nice comment, Blaha and Gavin :)

Can I have some more questions...? (about ALM)

==================================================

[case.almblm]

     IF(MODUS.EQ.'ALM  ') then
           WRITE(24,2055) s_kvec,t_kvec,z_kvec,n,ne,bname
           write(24,*) jatom,nemin,nemax,' jatom,nemin,nemax'
     endif
......
        IF(MODUS.EQ.'ALM  ') then
           WRITE(24,*) mu,'  ATOM'
           DO NUM=NEMIN,NEMAX
              write(24,*) num,WEIGHT(NUM),' NUM, weight'
              INDEX=0
              DO L=0,LMAX2
                 DO M=-l,l
                    INDEX=INDEX+1

write(24,4893)l,m,index,alm(INDEX,NUM),blm(INDEX,NUM),(clm(INDEX,NUM,jlo),jlo=1,3)
                 ENDDO
              ENDDO
           ENDDO
        ENDIF

(For example,)

  K-POINT:  0.0000000000  0.0000000000  0.0000000000   131  15           1
           1           1           8  jatom,nemin,nemax
           1   ATOM
           1  2.000000000004000E-003  NUM, weight
   0   0   1 -0.20737529E-01  0.00000000E+00    0.64788407E-01
0.00000000E+00    0.00000000E+00  0.00000000E+00   -0.98289498E+00
0.00000000E+00    0.00000000E+00  0.00000000E+00
   1  -1   2  0.61826384E-15  0.13469406E-14    0.30619678E-14
0.46399003E-14    0.00000000E+00  0.00000000E+00   -0.22199147E-14
-0.34088473E-14    0.00000000E+00  0.00000000E+00
   1   0   3  0.00000000E+00  0.45633303E-15    0.00000000E+00
0.57181360E-15    0.00000000E+00  0.00000000E+00    0.00000000E+00
-0.44029052E-15    0.00000000E+00  0.00000000E+00
   1   1   4  0.61826384E-15 -0.13469406E-14    0.30619678E-14
-0.46399003E-14    0.00000000E+00  0.00000000E+00   -0.22199147E-14
0.34088473E-14    0.00000000E+00  0.00000000E+00
......

==================================================

[case.radwf]

     IF(MODUS.EQ.'ALM  ') then
        write(23,4645)jatom,jri(jatom),r0(jatom),dx(jatom),rmt(jatom)
        do l=0,lmax2
           write(23,*) l
           if (l.le.lomax) then
              write(23,4646)
(RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), &
                   a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l),
&
                   a1lo(jrj,3,l),b1lo(jrj,3,l),jrj=1,jri(jatom))
           else
              write(23,4647)
(RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), &
                    jrj=1,jri(jatom))
           endif
        enddo
     endif

(For example,)

   1 781   0.0000500000   0.0136781479   2.1500000000
           0
    0.9481208536E-03   -0.1049741009E-01   -0.3729211603E-04
0.4128910716E-03    0.0000000000E+00    0.0000000000E+00
0.1206062999E-02   -0.1335329547E-01    0.0000000000E+00    0.0000000000E+00
    0.9610079736E-03   -0.1064009378E-01   -0.3779900075E-04
0.4185032008E-03    0.0000000000E+00    0.0000000000E+00
0.1222456140E-02   -0.1353479714E-01    0.0000000000E+00    0.0000000000E+00
    0.9740702589E-03   -0.1078471687E-01   -0.3831277519E-04
0.4241916117E-03    0.0000000000E+00    0.0000000000E+00
0.1239072100E-02   -0.1371876583E-01    0.0000000000E+00    0.0000000000E+00
......

==================================================

Q1) The meanings of NUM and weight (in case.almblm)
ex) For Tic, the value of N varies from 1 to 8. (NEMIN=1, NEMAX=8)
Could you explain about their meanings...?

Q2) How to use the values of u and u_dot (in case.radwf)
It has 781 lines for each l value.
Could you suggest any good way to treat them and do multiplication?
(or recommend a readable source file related with this calculation?)
(There were similar message, but not answered ...
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-March/010619.html)

With best regards

Kyohn
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