Last change
on this file since 305 was
305,
checked in by vondreele, 12 years ago
|
remove pypowder & powsubs - no longer needed
add texturesubs & pytexture
|
File size:
1.5 KB
|
Rev | Line | |
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[305] | 1 | SUBROUTINE QLMNINIT |
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| 2 | |
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| 3 | !PURPOSE: Compute Ql,m,n for spherical harmonics up to L=34 - only does even orders |
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| 4 | ! and only even N terms - by R.I. Sheldon & modified by R. Von Dreele for GSAS |
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| 5 | |
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| 6 | INCLUDE '../INCLDS/COPYRIGT.FOR' |
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| 7 | |
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| 8 | !CALLING ARGUMENTS: |
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| 9 | |
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| 10 | !INCLUDE STATEMENTS: |
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| 11 | |
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| 12 | REAL*4 QT |
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| 13 | COMMON /QLMNVAL/QT(2109) |
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| 14 | |
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| 15 | !LOCAL VARIABLES: |
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| 16 | |
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| 17 | REAL*8 SUM,TEMP,TEMP1 |
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| 18 | INTEGER*4 I,LMN,M,MM |
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| 19 | |
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| 20 | !FUNCTION DEFINITIONS: |
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| 21 | |
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| 22 | REAL*8 FACTLN !Compute ln-factorial & binominal coeffs. |
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| 23 | |
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| 24 | !DATA STATEMENTS: |
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| 25 | |
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| 26 | !CODE: |
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| 27 | |
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| 28 | J = 1 |
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| 29 | QT(1) = 1.0 |
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| 30 | DO L=2,34,2 |
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| 31 | DO M=0,L |
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| 32 | DO N=0,M,2 |
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| 33 | J = J+1 |
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| 34 | LMN = L-M-N |
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| 35 | TEMP = 0.5D0*(FACTLN(L+N)+FACTLN(L+M)+ |
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| 36 | 1 FACTLN(L-M)+FACTLN(L-N)) |
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| 37 | SUM = 0.0D0 |
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| 38 | DO I=0,L-N |
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| 39 | IF ( (L-M-I).GE.0 .AND. (M+N+I).GE.0 ) THEN |
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| 40 | TEMP1 = TEMP-FACTLN(I)-FACTLN(L-M-I)- |
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| 41 | 1 FACTLN(L-N-I)-FACTLN(M+N+I) |
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| 42 | TEMP1 = DEXP(TEMP1) |
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| 43 | IF ( MOD(I,2).NE.0 ) TEMP1 = -TEMP1 |
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| 44 | SUM = SUM+TEMP1 |
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| 45 | END IF |
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| 46 | END DO |
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| 47 | QT(J) = SUM/2.0**L |
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| 48 | IF ( MOD(LMN,2).NE.0 ) QT(J) = -QT(J) |
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| 49 | ! PRINT '(A,3I4,F12.8)',' l,m,n,Q(lmn)',L,M,N,QT(J) |
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| 50 | END DO |
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| 51 | END DO |
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| 52 | END DO |
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| 53 | RETURN |
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| 54 | END |
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| 55 | |
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