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"
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3c387c8585
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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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@ -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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