X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2Fdjacob.f;fp=source%2Funres%2Fsrc_CSA_DiL%2Fdjacob.f;h=0000000000000000000000000000000000000000;hp=e3f46bca71528d70617a536730efdabdbd595823;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30

diff --git a/source/unres/src_CSA_DiL/djacob.f b/source/unres/src_CSA_DiL/djacob.f
deleted file mode 100644
index e3f46bc..0000000
--- a/source/unres/src_CSA_DiL/djacob.f
+++ /dev/null
@@ -1,107 +0,0 @@
-      SUBROUTINE DJACOB(N,NMAX,MAXJAC,E,A,C,AII)                        
-      IMPLICIT REAL*8 (A-H,O-Z) 
-C     THE JACOBI DIAGONALIZATION PROCEDURE
-      COMMON INP,IOUT,IPN                              
-      DIMENSION A(NMAX,N),C(NMAX,N),AII(150),AJJ(150)
-      SIN45 = .70710678                                                 
-      COS45 = .70710678                                                 
-      S45SQ = 0.50                                                      
-      C45SQ = 0.50                                                      
-C     UNIT EIGENVECTOR MATRIX                                           
-      DO 70 I = 1,N                                                     
-      DO 7 J = I,N                                                      
-      A(J,I)=A(I,J)                                                     
-      C(I,J) = 0.0                                                      
-    7 C(J,I) = 0.0                                                      
-   70  C(I,I) = 1.0                                                     
-C     DETERMINATION OF SEARCH ARGUMENT, TEST                            
-      AMAX = 0.0                                                        
-      DO 1 I = 1,N                                                      
-      DO 1 J = 1,I                                                      
-      TEMPA=DABS(A(I,J))                                                 
-      IF (AMAX-TEMPA) 2,1,1                                             
-    2 AMAX = TEMPA                                                      
-    1 CONTINUE                                                          
-      TEST = AMAX*E                                                     
-C     SEARCH FOR LARGEST OFF DIAGONAL ELEMENT                           
-      DO 72 IJAC=1,MAXJAC                                               
-      AIJMAX = 0.0                                                      
-      DO 3 I = 2,N                                                      
-      LIM = I-1                                                         
-      DO 3 J = 1,LIM                                                    
-      TAIJ=DABS(A(I,J))                                                  
-       IF (AIJMAX-TAIJ) 4,3,3                                           
-    4 AIJMAX = TAIJ                                                     
-      IPIV = I                                                          
-      JPIV = J                                                          
-    3 CONTINUE                                                          
-      IF(AIJMAX-TEST)300,300,5                                          
-C     PARAMETERS FOR ROTATION                                           
-    5 TAII = A(IPIV,IPIV)                                               
-      TAJJ = A(JPIV,JPIV)                                               
-      TAIJ = A(IPIV,JPIV)                                               
-      TMT = TAII-TAJJ                                                   
-      IF(DABS(TMT/TAIJ)-1.0D-12) 60,60,6                                 
-   60 IF(TAIJ) 10,10,11                                                 
-    6 ZAMMA=TAIJ/(2.0*TMT)                                              
-   90 IF(DABS(ZAMMA)-0.38268)8,8,9                                       
-    9 IF(ZAMMA)10,10,11                                                 
-   10 SINT = -SIN45                                                     
-      GO TO 12                                                          
-   11 SINT = SIN45                                                      
-   12 COST = COS45                                                      
-      SINSQ = S45SQ                                                     
-      COSSQ = C45SQ                                                     
-      GO TO 120                                                         
-    8 GAMSQ=ZAMMA*ZAMMA                                                 
-      SINT=2.0*ZAMMA/(1.0+GAMSQ)                                        
-      COST = (1.0-GAMSQ)/(1.0+GAMSQ)                                    
-      SINSQ=SINT*SINT                                                   
-      COSSQ=COST*COST                                                   
-C     ROTATION                                                          
-  120 DO 13 K = 1,N                                                     
-      TAIK = A(IPIV,K)                                                  
-      TAJK = A(JPIV,K)                                                  
-      A(IPIV,K) = TAIK*COST+TAJK*SINT                                   
-      A(JPIV,K) = TAJK*COST-TAIK*SINT                                   
-      TCIK = C(IPIV,K)                                                  
-      TCJK = C(JPIV,K)                                                  
-      C(IPIV,K) = TCIK*COST+TCJK*SINT                                   
-   13 C(JPIV,K) = TCJK*COST-TCIK*SINT                                   
-      A(IPIV,IPIV) = TAII*COSSQ+TAJJ*SINSQ+2.0*TAIJ*SINT*COST           
-      A(JPIV,JPIV) = TAII*SINSQ+TAJJ*COSSQ-2.0*TAIJ*SINT*COST           
-      A(IPIV,JPIV) = TAIJ*(COSSQ-SINSQ)-SINT*COST*TMT                   
-      A(JPIV,IPIV) = A(IPIV,JPIV)                                       
-      DO 30 K = 1,N                                                     
-      A(K,IPIV) = A(IPIV,K)                                             
-   30 A(K,JPIV) = A(JPIV,K)                                             
-   72 CONTINUE                                                          
-      WRITE (IOUT,1000) AIJMAX                                             
- 1000 FORMAT (/1X,'NONCONVERGENT JACOBI. LARGEST OFF-DIAGONAL ELE',     
-     1 'MENT = ',1PE14.7)                                               
-C     ARRANGEMENT OF EIGENVALUES IN ASCENDING ORDER                     
-  300 DO 14 I=1,N                                                       
-   14 AJJ(I)=A(I,I)                                                     
-      LT=N+1                                                            
-      DO15 L=1,N                                                        
-      LT=LT-1                                                           
-      AIIMIN=1.0E+30                                                    
-      DO16 I=1,N                                                        
-      IF(AJJ(I)-AIIMIN)17,16,16                                         
-   17 AIIMIN=AJJ(I)                                                     
-      IT=I                                                              
-   16 CONTINUE                                                          
-      IN=L                                                              
-      AII(IN)=AIIMIN                                                    
-      AJJ(IT)=1.0E+30                                                   
-      DO15 K=1,N                                                        
-   15 A(IN,K)=C(IT,K)                                                   
-      DO 18 I=1,N                                                       
-      IF(A(I,1))19,22,22                                                
-   19 T=-1.0                                                            
-      GO TO 91                                                          
-   22 T=1.0                                                             
-   91 DO 18 J=1,N                                                       
-   18 C(J,I)=T*A(I,J)                                                   
-      RETURN                                                            
-      END