Replaced STOP by RETURN before error print statements in src/msspec/spec/fortran/eig/mi/do_main.f
In src/msspec/spec/fortran/eig/common/, modified eig_mat_ms.f to call subroutines in new files diagonalize_matrix.f and renormalization.f to implement renormalization in the eigenvalue "spectroscopy"
This commit is contained in:
parent
3c387c8585
commit
50a0bb7632
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@ -0,0 +1,53 @@
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c
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c=======================================================================
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c
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c This version: Kevin Dunseath, 9 December 2019
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c
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subroutine diag_mat (n, a, lda, w, info)
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c
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use outunits_mod, only: iuo1
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c
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implicit none
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c
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integer, intent(in) :: n, lda
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integer, intent(out) :: info
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complex*16, intent(in) :: a(lda,*)
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complex*16, intent(out) :: w(*)
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c
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c Local variables
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c
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integer :: lwork
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complex*16 :: wquery
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complex*16 :: vl(1,1), vr(1,1)
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c
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real*8, allocatable :: rwork(:)
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complex*16, allocatable :: work(:)
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c
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c
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info = 0
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c
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allocate(rwork(2*n))
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c
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c Get optimal workspace
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c
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lwork = -1
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call zgeev('n','n',n,a,lda,w,vl,1,vr,1,wquery,lwork,rwork,info)
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c
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if (info.ne.0) then
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write(iuo1,*) ' '
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write(iuo1,*) ' ---> work(1),info =',wquery,info
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write(iuo1,*) ' '
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end if
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c
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lwork = int(wquery)
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allocate(work(lwork))
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c
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call zgeev('n','n',n,a,lda,w,vl,1,vr,1,work,lwork,rwork,info)
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c
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deallocate(work,rwork)
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c
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return
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end subroutine diag_mat
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c
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c=======================================================================
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c
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@ -17,18 +17,22 @@ C
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USE OUTFILES_MOD
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USE OUTUNITS_MOD
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USE TRANS_MOD
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CKMD
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USE RENORM_MOD
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CKMD
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C
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C! PARAMETER(NLTWO=2*NL_M) !Moved to DIM_MOD
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C
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CHARACTER*24 OUTFILE,PATH
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C
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COMPLEX*16 HL1(0:NLTWO),SM(LINMAX*NATCLU_M,LINMAX*NATCLU_M)
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COMPLEX*16 SUM_L,IC,ZEROC,WORK(32*LINMAX*NATCLU_M)
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CKMD COMPLEX*16 SUM_L,IC,ZEROC,WORK(32*LINMAX*NATCLU_M)
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COMPLEX*16 SUM_L,IC,ZEROC
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COMPLEX*16 YLM(0:NLTWO,-NLTWO:NLTWO),TLK,EXPKJ
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COMPLEX*16 W(LINMAX*NATCLU_M)
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COMPLEX*16 VL(1,1),VR(1,1)
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CKMD COMPLEX*16 VL(1,1),VR(1,1)
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C
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DOUBLE PRECISION RWORK(2*LINMAX*NATCLU_M)
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CKMD DOUBLE PRECISION RWORK(2*LINMAX*NATCLU_M)
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C
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REAL*8 PI,ATTKJ,GNT(0:N_GAUNT),XKJ,YKJ,ZKJ,RKJ,ZDKJ,KRKJ
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C
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@ -64,6 +68,8 @@ C
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C Construction of the multiple scattering kernel matrix G_o T.
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C Elements are stored using a linear index LINJ
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C representing (J,LJ)
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CKMD
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SM = CMPLX(0.0D0, 0.0D0)
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C
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JLIN=0
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DO JTYP=1,N_PROT
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@ -139,16 +145,33 @@ C
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ENDDO
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C
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N_DIM=LINMAX*NATCLU_M
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C
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IF (I_REN.gt.0) THEN
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C
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CKMD Renormalize the matrix SM
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C
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CALL RENORM_MATRIX(JLIN,SM,N_DIM)
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C
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CKMD SM now contains the renormalized matrix
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C
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END IF
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C
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C Eigenvalues of the kernel multiple scattering matrix SM
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C
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CALL ZGEEV('N','N',JLIN,SM,N_DIM,W,VL,1,VR,1,WORK,34*N_DIM,RWORK,
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&INFO)
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IF(INFO.NE.0) THEN
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WRITE(IUO1,*) ' '
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WRITE(IUO1,*) ' ---> WORK(1),INFO =',WORK(1),INFO
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WRITE(IUO1,*) ' '
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ENDIF
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CKMDC CALL ZGEEV('N','N',JLIN,SM,N_DIM,W,VL,1,VR,1,WORK,32*N_DIM,RWORK,
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CKMD LWORK = 32*N_DIM
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CKMD CALL ZGEEV('N','N',JLIN,SM,N_DIM,W,VL,1,VR,1,WORK,LWORK,
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CKMD &RWORK,INFO)
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CKMD
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CALL DIAG_MAT(JLIN,SM,N_DIM,W,INFO)
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CKMD
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CKMD SM has been overwritten here
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C
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CKMD IF(INFO.NE.0) THEN
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CKMD WRITE(IUO1,*) ' '
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CKMD WRITE(IUO1,*) ' ---> WORK(1),INFO =',WORK(1),INFO
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CKMD WRITE(IUO1,*) ' '
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CKMD ENDIF
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C
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N_EIG=0
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C
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@ -182,6 +205,10 @@ C
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CALL ORDRE(JLIN,W1,NFIN,W2)
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C
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C
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CKMD
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WRITE(IUO1,10)
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WRITE(IUO1,12) JLIN
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CKMD
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WRITE(IUO1,10)
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WRITE(IUO1,10)
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WRITE(IUO1,15) W2(1)
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@ -213,8 +240,19 @@ C
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ENDDO
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WRITE(IUO1,10)
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WRITE(IUO1,10)
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WRITE(IUO1,45) W2(1)
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WRITE(IUO2,*) E_KIN,W2(1)
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CKMD
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IF (I_REN.NE.0) THEN
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WRITE(IUO1,46) REN_R, REN_I
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WRITE(IUO1,47) W2(1)
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ELSE
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WRITE(IUO1,45) W2(1)
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ENDIF
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CKMD
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IF (I_REN.NE.0) THEN
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WRITE(IUO2,*) E_KIN,W2(1),REN_R,REN_I
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ELSE
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WRITE(IUO2,*) E_KIN,W2(1)
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ENDIF
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IF(N_EIG.EQ.0) THEN
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WRITE(IUO1,50)
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ELSE
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@ -226,9 +264,13 @@ C
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C
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RETURN
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C
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5 FORMAT(/,11X,'----------------- EIGENVALUE ANALYSIS ','---------
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&--------')
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CKMD
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5 FORMAT(/,11X,'----------------- EIGENVALUE ANALYSIS ',
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&'-----------------')
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10 FORMAT(11X,'-',54X,'-')
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CKMD
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12 FORMAT(11X,'-',14X,'MATRIX DIMENSION : ',I8,13X,'-')
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CKMD
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15 FORMAT(11X,'-',14X,'MAXIMUM MODULUS : ',F9.6,13X,'-')
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20 FORMAT(11X,'-',14X,'MINIMUM MODULUS : ',F9.6,13X,'-')
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25 FORMAT(11X,'-',6X,'1 EIGENVALUE IS > 1 ON A TOTAL OF ',I8,6X,'-')
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@ -238,12 +280,18 @@ C
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40 FORMAT(11X,'-',6X,F7.4,2X,F7.4,2X,F7.4,2X,F7.4,2X,F7.4,5X,'-')
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45 FORMAT(11X,'-',5X,'SPECTRAL RADIUS OF THE KERNEL MATRIX :',F6.3,
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&5X,'-')
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CKMD
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46 FORMAT(11X,'-',16X,'OMEGA = (',F6.3,',',F6.3,')',15X,'-')
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47 FORMAT(11X,'-',2X,'SPECTRAL RADIUS OF THE RENORMALIZED MATRIX: ',
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&F6.3,2X,'-')
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CKMD
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50 FORMAT(11X,'-',5X,'---> THE MULTIPLE SCATTERING SERIES ',
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&'CONVERGES',4X,'-')
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55 FORMAT(11X,'-',10X,'---> NO CONVERGENCE OF THE MULTIPLE',9X,'-',/
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&,11X,'-',18X,'SCATTERING SERIES',19X,'-')
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60 FORMAT(11X,'----------------------------------------','----------
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&------',/)
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CKMD
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60 FORMAT(11X,'----------------------------------------',
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&'----------------',/)
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65 FORMAT(11X,'-',5X,' LABEL OF LARGEST EIGENVALUE : ',I5,8X,'-
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&')
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70 FORMAT(11X,'-',5X,' LARGEST EIGENVALUE : ','(',F6.3,',',F6.3,
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@ -0,0 +1,140 @@
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c
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c=======================================================================
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c
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subroutine renorm_matrix (n, a, lda)
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c
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c This subroutine computes the renormalized matrices square matrices
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c B_n : G_n, Sigma_n, Z_n, Pi_1.
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c
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c The general renormalization scheme is given by:
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c
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c (I - A)^{-1} = (I - M)^{-1} N
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c
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c where matrix N is given by:
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c
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c I_REN = 1 : N = REN2 * I with REN2 = REN**N_REN
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c = 2 : N = REN2 * I with REN2 = (ONEC-REN**(N_REN+1))/(DFLOAT(N_REN+1)*(ONEC-REN))
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c = 3 : N = REN2 * I with REN2 = -(REN-ONEC)**(N_REN+1)
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c = 4 : N = I + REN * A
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c
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c
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c Input parameters:
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c
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c * N : size of A
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c * A : original matrix
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c * A2 : A * A
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c
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c Input parameters:
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c
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c * A : renormalized matrix
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c
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c
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c COMMON /RENORM/:
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c
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c I_REN = 1 : renormalization in terms of the B_n = G_n matrices (n : N_REN)
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c = 2 : renormalization in terms of the B_n = Sigma_n matrices
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c = 3 : renormalization in terms of the B_n = Z_n matrices
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c = 4 : renormalization in terms of the B_n = Pi_1 matrix
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c
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c N_REN = n
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c
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c REN = REN_R+IC*REN_I
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c
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c
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c Using the renormalization coefficient REN = REN_R + i REN_I, they
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c are defined as
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c
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c I_REN = 1-3 : (I - A)^{-1} = REN2 * (I - B_n)^{-1}
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c
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c I_REN = 4 : (I - A)^{-1} = (I - B_n)^{-1} * (I + REN * A)
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c
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c which in turn implies
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c
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c I_REN = 1-3 : B_n = (1 - REN) * I + REN * A
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c
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c I_REN = 4 : B_n = I - (1 - REN) * A - REN * A2
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c
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c
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c Author : D. Sébilleau
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c
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c Last modified : 23 Apr 2019
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c
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c This version: Kevin Dunseath, 9 December 2019
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c
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use renorm_mod, only: i_ren, n_ren, ren_r, ren_i
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c
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implicit none
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c
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integer, intent(in) :: n, lda
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complex*16, intent(inout) :: a(lda,*)
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c
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c Local variables
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c
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complex*16, parameter :: zero = (0.0d0,0.0d0)
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complex*16, parameter :: onec = (1.0d0,0.0d0)
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complex*16, parameter :: ic = (0.0d0,1.0d0)
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c
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integer :: i, j
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complex*16 :: ren, ren2
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c
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complex*16, allocatable :: a2(:,:)
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c
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c
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ren = dble(ren_r) + ic*dble(ren_i)
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c
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c Computing the modified renormalization parameter REN2 (g_n,s_n,zeta_n)
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c
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select case (i_ren)
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case (1)
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c
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c.....(g_n,G_n) renormalization: g_n = omega^n
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c
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ren2 = ren**n_ren
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c
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case (2)
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c
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c.....(s_{n},Sigma_n) renormalization:
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c
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if (abs(onec-ren).lt.1.0d-10) then
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ren2 = onec
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else
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ren2 = (onec-ren**(n_ren+1))/(dfloat(n_ren+1)*(onec-ren))
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end if
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c
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case (3)
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c
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c.....(zeta_{n},Z_n) renormalization
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c
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ren2 = -(ren-onec)**(n_ren+1)
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c
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case (4)
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c
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ren2 = ren
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c
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end select
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c
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c Calculation of the renormalized matrix
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c
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if (i_ren.le.3) then
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do j=1,n
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do i=1,n
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a(i,j) = ren2*a(i,j)
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end do
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a(j,j) = a(j,j) + (onec-ren2)
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end do
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else if (i_ren.eq.4) then
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allocate(a2(n,n))
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call zgemm('n','n',n,n,n,onec,a,lda,a,lda,zero,a2,n)
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do j=1,n
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do i=1,n
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a(i,j) = (onec-ren2)*a(i,j) + ren2*a2(i,j)
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end do
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end do
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deallocate(a2)
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end if
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c
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return
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end
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c
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c=======================================================================
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c
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@ -392,7 +392,7 @@ C
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READ(IRD2,117) LE_MIN1,N_CHANNEL
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LE_MAX1=LE_MIN1+N_CHANNEL-1
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IF(I_TEST_A.NE.1) THEN
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IF((LE_MIN.NE.LE_MIN1).OR.(LE_MAX.NE.LE_MAX1)) GOTO
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IF((LE_MIN.NE.LE_MIN1).OR.(LE_MAX.NE.LE_MAX1)) GOTO
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& 610
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ELSE
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LI_C2=0
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@ -435,7 +435,7 @@ C
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NAT2_A=NAT+NATA
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NAT2=NAT2_A
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IF((NAT1_A.NE.NAT2_A).OR.(NE1_A.NE.NE_A)) GOTO 180
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IF((ITL_A.EQ.0).AND.((NATR_A.NE.NAT2_A).OR.(NER_A.NE.NE)))
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IF((ITL_A.EQ.0).AND.((NATR_A.NE.NAT2_A).OR.(NER_A.NE.NE)))
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& GOTO 182
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C
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C.......... DL generated by MUFPOT and RHOR given ..........
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@ -651,7 +651,7 @@ C
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DIST12(JA1,JA2)=SQRT((COORD(1,JA1)-COORD(1,JA2))**2+(
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& COORD(2,JA1)-COORD(2,JA2))**2+(COORD(3,JA1)-COORD(3,JA2))**
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& 2)
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IF((JA2.GT.JA1).AND.(DIST12(JA1,JA2).LT.0.001)) GOTO
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IF((JA2.GT.JA1).AND.(DIST12(JA1,JA2).LT.0.001)) GOTO
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& 895
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ENDDO
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ENDDO
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@ -1231,7 +1231,8 @@ c ENDIF
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C
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C! IF((ISOM.NE.0).OR.(NFICHLEC.EQ.1)) CLOSE(IUO1)
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IF(ISOM.NE.0) CLOSE(IUO2)
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STOP
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CKMD STOP
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return
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C
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1 WRITE(IUO1,60)
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STOP
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@ -1313,50 +1314,50 @@ C
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29 FORMAT(/,20X,'THE Z POSITION OF PLANE ',I3,' IS : ',F6.3)
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30 FORMAT(///,23X,'THE ABSORBING ATOMS ARE OF TYPE :',/)
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31 FORMAT(38X,10(I2,3X),//)
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34 FORMAT(//,2X,'PLANE No ',I3,3X,'THE ABSORBER OF TYPE ', I2,' IS
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34 FORMAT(//,2X,'PLANE No ',I3,3X,'THE ABSORBER OF TYPE ', I2,' IS
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&POSITIONED AT (',F7.3,',',F7.3,',',F7.3,')')
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35 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL
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35 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL
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&PHOTOELECTRON DIFFRACTION CALCULATION #####', '#####',/////)
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36 FORMAT(/////,'########## BEGINNING ', 'OF THE
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36 FORMAT(/////,'########## BEGINNING ', 'OF THE
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&EXAFS CALCULATION ##########',/////)
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37 FORMAT(/////,'++++++++++++++++++++', ' NUMBERING OF THE
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37 FORMAT(/////,'++++++++++++++++++++', ' NUMBERING OF THE
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&ATOMS GENERATED +++++++++++++++++++')
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38 FORMAT(///,30X,'TRANSLATION LEVEL : ',I2,///)
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39 FORMAT(///,'++++++++++++++++++++++++++++++++++++++++++++++++',
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39 FORMAT(///,'++++++++++++++++++++++++++++++++++++++++++++++++',
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& '++++++++++++++++++++++++++++++++',/////)
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40 FORMAT(/////,'======================', ' CONTENTS OF THE
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40 FORMAT(/////,'======================', ' CONTENTS OF THE
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&REDUCED CLUSTER ======================',///)
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41 FORMAT(///,'====================================================
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&','============================',/////)
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43 FORMAT(14X,'TH_LIGHT = ',F6.2,' DEGREES',5X,'PHI_LIGHT = ',F6.2,
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&' DEGREES')
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44 FORMAT(/////,'########## BEGINNING ', 'OF THE POLAR
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44 FORMAT(/////,'########## BEGINNING ', 'OF THE POLAR
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&PHOTOELECTRON DIFFRACTION CALCULATION #####', '#####',/////)
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45 FORMAT(14X,' (WHEN THE DETECTOR IS ALONG ','THE NORMAL TO THE
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45 FORMAT(14X,' (WHEN THE DETECTOR IS ALONG ','THE NORMAL TO THE
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&SURFACE)')
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49 FORMAT(/////,'########## END OF THE ', 'POLAR PHOTOELECTRON
|
||||
49 FORMAT(/////,'########## END OF THE ', 'POLAR PHOTOELECTRON
|
||||
&DIFFRACTION CALCULATION ##########')
|
||||
50 FORMAT(///,22X,'THE CLUSTER IS COMPOSED OF ',I2,' PLANES :')
|
||||
51 FORMAT(/////,'########## END OF THE ', 'EXAFS
|
||||
51 FORMAT(/////,'########## END OF THE ', 'EXAFS
|
||||
&CALCULATION ##########')
|
||||
52 FORMAT(/////,'########## END OF THE ', 'AZIMUTHAL PHOTOELECTRON
|
||||
52 FORMAT(/////,'########## END OF THE ', 'AZIMUTHAL PHOTOELECTRON
|
||||
&DIFFRACTION CALCULATION #####','#####')
|
||||
57 FORMAT(///,27X,'CALCULATION OF THE SCATTERING FACTOR DONE')
|
||||
58 FORMAT(/////,'########## BEGINNING ', 'OF THE FINE
|
||||
58 FORMAT(/////,'########## BEGINNING ', 'OF THE FINE
|
||||
&STRUCTURE OSCILLATIONS CALCULATION #####', '#####',/////)
|
||||
59 FORMAT(/////,'########## END OF THE ', 'FINE STRUCTURE
|
||||
59 FORMAT(/////,'########## END OF THE ', 'FINE STRUCTURE
|
||||
&OSCILLATIONS CALCULATION #####','#####')
|
||||
60 FORMAT(///,'<<<<<<<<<< (NAT,NE,NEMET) > (NATP_M,NE_M,','NEMET_M)
|
||||
& - CHECK THE DIMENSIONING >>>>>>>>>>')
|
||||
61 FORMAT(///,22X,' <<<<<<<<<< THIS STRUCTURE DOES NOT EXIST ',
|
||||
61 FORMAT(///,22X,' <<<<<<<<<< THIS STRUCTURE DOES NOT EXIST ',
|
||||
&' >>>>>>>>>>')
|
||||
64 FORMAT(///,4X,' <<<<<<<<<< NIV IS TOO SMALL, THE REDUCED ',
|
||||
&'CLUSTER HAS NOT CONVERGED YET >>>>>>>>>>')
|
||||
65 FORMAT(///,4X,' <<<<<<<<<< ONLY ONE OF THE VALUES IPHI,ITHETA ',
|
||||
& 'ET IE CAN BE EQUAL TO 1 >>>>>>>>>>')
|
||||
75 FORMAT(///,8X,' <<<<<<<<<< CHANGE THE DIMENSIONING OF PCREL ',
|
||||
75 FORMAT(///,8X,' <<<<<<<<<< CHANGE THE DIMENSIONING OF PCREL ',
|
||||
& 'IN MAIN ET READ_DATA >>>>>>>>>>')
|
||||
79 FORMAT(//,18X,'INITIAL STATE L = ',I1,5X,'FINAL STATES L = ',
|
||||
79 FORMAT(//,18X,'INITIAL STATE L = ',I1,5X,'FINAL STATES L = ',
|
||||
& I1,',',I1,/)
|
||||
80 FORMAT(15X,'(SPIN-ORBIT COMPONENT OF THE INITIAL CORE STATE : ',
|
||||
&A3,')',//)
|
||||
|
|
@ -1372,14 +1373,14 @@ C
|
|||
90 FORMAT(////,31X,'POSITION OF THE LIGHT :',/)
|
||||
91 FORMAT(24X,'+',35X,'+')
|
||||
92 FORMAT(24X,'+++++++++++++++++++++++++++++++++++++')
|
||||
94 FORMAT(//,2X,'PLANE No ',I3,3X,'NO ABSORBER OF TYPE ',I2, ' IS
|
||||
94 FORMAT(//,2X,'PLANE No ',I3,3X,'NO ABSORBER OF TYPE ',I2, ' IS
|
||||
&PRESENT IN THIS PLANE')
|
||||
95 FORMAT(////,31X,'AUGER LINE :',A6,//)
|
||||
97 FORMAT(///,19X,'(PLANE WAVES MULTIPLE SCATTERING - ORDER ',I1,')
|
||||
&')
|
||||
98 FORMAT(///,17X,'(SPHERICAL WAVES MULTIPLE SCATTERING - ORDER ',
|
||||
&I1,')')
|
||||
100 FORMAT(///,8X,'<<<<<<<<<< WRONG NAME FOR THE INITIAL STATE','
|
||||
100 FORMAT(///,8X,'<<<<<<<<<< WRONG NAME FOR THE INITIAL STATE','
|
||||
&>>>>>>>>>>')
|
||||
101 FORMAT(24X,I3,24X,I3)
|
||||
102 FORMAT(A1)
|
||||
|
|
@ -1405,7 +1406,7 @@ C
|
|||
&5,')')
|
||||
117 FORMAT(12X,I2,5X,I2)
|
||||
118 FORMAT(/,37X,'AUGER ELECTRON DIFFRACTION',/)
|
||||
119 FORMAT(10X,'LE = ',I2,11X,'DIRECT INTEGRAL',8X,'EXCHANGE
|
||||
119 FORMAT(10X,'LE = ',I2,11X,'DIRECT INTEGRAL',8X,'EXCHANGE
|
||||
&INTEGRAL')
|
||||
120 FORMAT(///,15X,'(SPHERICAL WAVES MULTIPLE SCATTERING - MATRIX ',
|
||||
&'INVERSION)')
|
||||
|
|
@ -1422,39 +1423,39 @@ C
|
|||
&'AND RADIAL MATRIX ELEMENTS FILES >>>>>>>>>>')
|
||||
185 FORMAT(///,'<<<<<<<<<< LMAX > NL_M-1 IN THE PHASE SHIFTS ',
|
||||
&'FILE >>>>>>>>>>')
|
||||
234 FORMAT(' -----> TEST CALCULATION : NO EXCITATION ','MATRIX
|
||||
234 FORMAT(' -----> TEST CALCULATION : NO EXCITATION ','MATRIX
|
||||
&ELEMENTS TAKEN INTO ACCOUNT <-----',///)
|
||||
235 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL
|
||||
235 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL
|
||||
&AUGER DIFFRACTION CALCULATION #####', '#####',/////)
|
||||
236 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL
|
||||
236 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL
|
||||
&APECS DIFFRACTION CALCULATION #####', '#####',/////)
|
||||
237 FORMAT(/////,'########## END ', 'OF THE AZIMUTHAL AUGER
|
||||
237 FORMAT(/////,'########## END ', 'OF THE AZIMUTHAL AUGER
|
||||
&DIFFRACTION CALCULATION #####', '#####',/////)
|
||||
238 FORMAT(/////,6X,'########## END ', 'OF THE POLAR AUGER
|
||||
238 FORMAT(/////,6X,'########## END ', 'OF THE POLAR AUGER
|
||||
&DIFFRACTION CALCULATION #####', '#####',/////)
|
||||
239 FORMAT(/////,'########## END ', 'OF THE AZIMUTHAL APECS
|
||||
239 FORMAT(/////,'########## END ', 'OF THE AZIMUTHAL APECS
|
||||
&DIFFRACTION CALCULATION #####', '#####',/////)
|
||||
240 FORMAT(/////,6X,'########## END ', 'OF THE POLAR APECS
|
||||
240 FORMAT(/////,6X,'########## END ', 'OF THE POLAR APECS
|
||||
&DIFFRACTION CALCULATION #####', '#####',/////)
|
||||
244 FORMAT(/////,6X,'########## BEGINNING ', 'OF THE POLAR AUGER
|
||||
244 FORMAT(/////,6X,'########## BEGINNING ', 'OF THE POLAR AUGER
|
||||
&DIFFRACTION CALCULATION #####', '#####',/////)
|
||||
245 FORMAT(/////,6X,'########## BEGINNING ', 'OF THE POLAR APECS
|
||||
245 FORMAT(/////,6X,'########## BEGINNING ', 'OF THE POLAR APECS
|
||||
&DIFFRACTION CALCULATION #####', '#####',/////)
|
||||
246 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE
|
||||
246 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE
|
||||
&PHOTOELECTRON DIFFRACTION CALCULATION ','##########',/////)
|
||||
247 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE
|
||||
247 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE
|
||||
&AUGER DIFFRACTION CALCULATION ', '##########',/////)
|
||||
248 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE
|
||||
248 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE
|
||||
&APECS DIFFRACTION CALCULATION ', '##########',/////)
|
||||
249 FORMAT(/////,'########## END OF THE ', 'FULL ANGLE PHOTOELECTRON
|
||||
249 FORMAT(/////,'########## END OF THE ', 'FULL ANGLE PHOTOELECTRON
|
||||
&DIFFRACTION CALCULATION #####','#####')
|
||||
250 FORMAT(/////,'########## END ', 'OF THE FULL ANGLE AUGER
|
||||
250 FORMAT(/////,'########## END ', 'OF THE FULL ANGLE AUGER
|
||||
&DIFFRACTION CALCULATION #####', '#####',/////)
|
||||
251 FORMAT(/////,'########## END ', 'OF THE FULL ANGLE APECS
|
||||
251 FORMAT(/////,'########## END ', 'OF THE FULL ANGLE APECS
|
||||
&DIFFRACTION CALCULATION #####', '#####',/////)
|
||||
252 FORMAT(/////,'########## BEGINNING ', 'OF THE MULTIPLE
|
||||
252 FORMAT(/////,'########## BEGINNING ', 'OF THE MULTIPLE
|
||||
&SCATTERING EIGENVALUE CALCULATION #####', '#####',/////)
|
||||
253 FORMAT(/////,'########## END ', 'OF THE MULTIPLE SCATTERING
|
||||
253 FORMAT(/////,'########## END ', 'OF THE MULTIPLE SCATTERING
|
||||
&EIGENVALUE CALCULATION #####', '#####',/////)
|
||||
334 FORMAT(24X,'+ COMPLEX POTENTIAL CALCULATION +')
|
||||
335 FORMAT(24X,'+ STANDARD +')
|
||||
|
|
@ -1472,19 +1473,19 @@ C
|
|||
&',F8.5,',',F8.5,')',/,56X,'(',F8.5,',',F8.5,')')
|
||||
445 FORMAT(12X,'PHASE SHIFT FOR THE ABSORBER OF TYPE ',I2,' : (',F8.
|
||||
&5,',',F8.5,')')
|
||||
505 FORMAT(///,'<<<<<<<<<< LI IS LARGER THAN LI_M - ','CHECK THE
|
||||
505 FORMAT(///,'<<<<<<<<<< LI IS LARGER THAN LI_M - ','CHECK THE
|
||||
&DIMENSIONING >>>>>>>>>>')
|
||||
511 FORMAT(///,'<<<<<<<<<< NATCLU_M IN THE .inc FILE IS NOT ',
|
||||
&'CONSISTENT WITH THE NUMBER OF ATOMS READ FROM UNIT ',I2,'
|
||||
&'CONSISTENT WITH THE NUMBER OF ATOMS READ FROM UNIT ',I2,'
|
||||
&>>>>>>>>>>')
|
||||
515 FORMAT(///,'<<<<<<<<<< INCOMPATIBILITY BETWEEN THE VALUES OF ',
|
||||
&'NAT IN THE DATA AND CLUSTER FILES >>>>>>>>>>')
|
||||
517 FORMAT(///,'<<<<<<<<<< THERE ARE MISSING VALUES FOR THFWD AND ',
|
||||
&'IBWD >>>>>>>>>>')
|
||||
519 FORMAT(///,'<<<<<<<<<< NATCLU_M IN THE .inc FILE IS NOT','
|
||||
&CONSISTENT WITH THE NUMBER OF ATOMS GENERATED BY THE ','CODE
|
||||
519 FORMAT(///,'<<<<<<<<<< NATCLU_M IN THE .inc FILE IS NOT','
|
||||
&CONSISTENT WITH THE NUMBER OF ATOMS GENERATED BY THE ','CODE
|
||||
&>>>>>>>>>>')
|
||||
521 FORMAT(///,'<<<<<<<<<< SPIN-ORBIT COMPONENT NOT CONSISTENT
|
||||
521 FORMAT(///,'<<<<<<<<<< SPIN-ORBIT COMPONENT NOT CONSISTENT
|
||||
&WITH',' THE VALUE OF LI >>>>>>>>>>')
|
||||
530 FORMAT(3X,F9.4,3X,F9.4,3X,F9.4)
|
||||
535 FORMAT(29X,F8.5,1X,F8.5)
|
||||
|
|
@ -1502,29 +1503,29 @@ C
|
|||
558 FORMAT(/////,18X,'CONTENTS OF THE CLUSTER READ FROM UNIT ',I2,' :
|
||||
& ',/,20X,'READ IN ',A30,//,15X,'No',13X,'(X,Y,Z)',10X,'CLASS',1X,
|
||||
&'ATOM',/)
|
||||
559 FORMAT(/////,25X,'CONTENTS OF THE CLUSTER GENERATED : ',//,14X,'
|
||||
559 FORMAT(/////,25X,'CONTENTS OF THE CLUSTER GENERATED : ',//,14X,'
|
||||
&No ',10X,'COORDINATES',9X,'TYPE',2X,'SNo',2X,'SYM',/)
|
||||
560 FORMAT(////,12X,'MAXIMAL VALUES OF L FOR THE ',I3,' PROTOTYPICAL
|
||||
560 FORMAT(////,12X,'MAXIMAL VALUES OF L FOR THE ',I3,' PROTOTYPICAL
|
||||
&ATOMS : ',//)
|
||||
561 FORMAT(////,18X,'MAXIMAL VALUE OF L FOR THE ','PROTOTYPICAL ATOM
|
||||
561 FORMAT(////,18X,'MAXIMAL VALUE OF L FOR THE ','PROTOTYPICAL ATOM
|
||||
&: ',//)
|
||||
562 FORMAT(///,'oooooooooooooooo',12X,'END OF THE INPUT DATA FILE',
|
||||
&13X,'oooooooooooooooo',///)
|
||||
563 FORMAT(//,20X,'ENERGY POINT No ',I3,' :',/)
|
||||
571 FORMAT(///,'<<<<<<<<<< THE NUMBER OF LINES ATBAS DOES NOT ',
|
||||
&'CORRESPOND TO NAT >>>>>>>>>>')
|
||||
581 FORMAT(///,'<<<<<<<<<< LI OR IMOD NOT CONSISTENT BETWEEN ','PHD
|
||||
581 FORMAT(///,'<<<<<<<<<< LI OR IMOD NOT CONSISTENT BETWEEN ','PHD
|
||||
&AND AED FOR COINCIDENCE CALCULATION >>>>>>>>>>')
|
||||
591 FORMAT(///,'<<<<<<<<<< THE EXTERNAL DIRECTIONS FILE IS ','NOT
|
||||
591 FORMAT(///,'<<<<<<<<<< THE EXTERNAL DIRECTIONS FILE IS ','NOT
|
||||
&CONSISTENT WITH THE INPUT DATA FILE >>>>>>>>>>')
|
||||
601 FORMAT(///,'<<<<<<<<<< NO_ST_M IS TOO SMALL IN THE .inc FILE ',
|
||||
&'>>>>>>>>>>',//)
|
||||
603 FORMAT(///,'<<<<<<<<<< NSPIN_M OR NSPIN2_M IS TOO SMALL IN THE
|
||||
603 FORMAT(///,'<<<<<<<<<< NSPIN_M OR NSPIN2_M IS TOO SMALL IN THE
|
||||
&','.inc FILE >>>>>>>>>>',//)
|
||||
605 FORMAT(///,'<<<<<<<<<< NT_M IS TOO SMALL IN THE .inc FILE ',
|
||||
&'>>>>>>>>>>',//)
|
||||
607 FORMAT(///,'<<<<<<<<<< THE INITIAL STATE LI IN THE INPUT DATA
|
||||
&','FILE IS DIFFERENT FROM THAT IN THE RADIAL MATRIX ','ELEMENTS
|
||||
607 FORMAT(///,'<<<<<<<<<< THE INITIAL STATE LI IN THE INPUT DATA
|
||||
&','FILE IS DIFFERENT FROM THAT IN THE RADIAL MATRIX ','ELEMENTS
|
||||
&FILE >>>>>>>>>>',//)
|
||||
609 FORMAT(///,'<<<<<<<<<< THE TWO TL FILE ARE NOT COMPATIBLE ',
|
||||
&'>>>>>>>>>>',//)
|
||||
|
|
@ -1537,21 +1538,21 @@ C
|
|||
&'THE DIMENSIONNING FILE >>>>>>>>>>',//)
|
||||
621 FORMAT(///,'<<<<<<<<<< LI_M SHOULD BE AT LEAST ',I3,' IN ',
|
||||
&'THE DIMENSIONNING FILE >>>>>>>>>>',//)
|
||||
631 FORMAT(///,'<<<<<<<<<< EXCURSIONS OF ANGLES SHOULD ',' BE
|
||||
&IDENTICAL >>>>>>>>>>',/,'<<<<<<<<<< ','FOR BOTH
|
||||
631 FORMAT(///,'<<<<<<<<<< EXCURSIONS OF ANGLES SHOULD ',' BE
|
||||
&IDENTICAL >>>>>>>>>>',/,'<<<<<<<<<< ','FOR BOTH
|
||||
&ELECTRONS IN CLUSTER ROTATION MODE',' >>>>>>>>>>',//)
|
||||
776 FORMAT(I2)
|
||||
777 FORMAT(A24)
|
||||
778 FORMAT(30X,I1)
|
||||
779 FORMAT(11X,A2,5X,I2,3F10.4,I5)
|
||||
782 FORMAT(/////,22X,'THE CLUSTER GENERATED CONSISTS OF : ',I4,'
|
||||
782 FORMAT(/////,22X,'THE CLUSTER GENERATED CONSISTS OF : ',I4,'
|
||||
&ATOMS')
|
||||
889 FORMAT(/////,'<<<<<<<<<< DECREASE NIV OR INCREASE',' NATCLU_M
|
||||
889 FORMAT(/////,'<<<<<<<<<< DECREASE NIV OR INCREASE',' NATCLU_M
|
||||
&>>>>>>>>>>')
|
||||
891 FORMAT(/////,'<<<<<<<<<< WRONG NAME FOR THE COORDINATES ''',
|
||||
&'UNITS >>>>>>>>>>')
|
||||
896 FORMAT(///,10X,'<<<<<<<<<< ERROR IN THE COORDINATES OF THE','
|
||||
&ATOMS >>>>>>>>>>',/,10X,'<<<<<<<<<< ATOMS ',I4,' AND ',I4,'
|
||||
896 FORMAT(///,10X,'<<<<<<<<<< ERROR IN THE COORDINATES OF THE','
|
||||
&ATOMS >>>>>>>>>>',/,10X,'<<<<<<<<<< ATOMS ',I4,' AND ',I4,'
|
||||
&ARE IDENTICAL >>>>>>>>>>')
|
||||
C
|
||||
END
|
||||
|
|
|
|||
Loading…
Reference in New Issue