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maneig.f90
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!***********************************************************************
! *
SUBROUTINE MANEIG(dvdfirst, LPRINT, JBLOCK, &
NCFPAT, NCMINPAT, NEVECPAT, NCFTOT)
! *
! This module manages the operation of the eigensolvers and the *
! storage of the eigenpairs. There are two principal branches: *
! *
! (1) Matrix of order 1: the trivial case *
! (2) Matrix of order greater than 1: eigenpairs are found *
! using DVDSON; this involves up to three steps: *
! (a) The matrix is analysed to determine its *
! block structure (only irreducibe matrices *
! are correctly treated by DVDSON) *
! (b) Eigenpairs are extracted for each block *
! (c) The appropriate eigenpairs are selected and *
! stored *
! *
! We assume that the sparse representation of the matrix is in *
! core. *
! *
! Call(s) to: [LIB92]: ALLOC, DALLOC, ISPAR, ITJPO, RALLOC. *
! [RSCF92]: POSNFL, SPICMV2.
! [DVDSON]: DVDSON *
! [AUXBLAS]: DINIT/SINIT *
! [BLAS]: DCOPY/SCOPY, DSCAL/SSCAL, DSWAP/SSWAP *
! *
! Written by Farid A. Parpia Last revision: 27 Sep 1993 *
! Modified by Xinghong He Last revision: 17 Aug 1998 *
! Midified by G. Gaigalas 05 Feb 2017 *
! It was deleted the arrays: JQSA(3*NNNW*NCF), *
! JCUPA(NNNW*NCF) *
! *
!***********************************************************************
!...Translated by Pacific-Sierra Research 77to90 4.3E 14:04:58 1/ 3/07
!...Modified by Charlotte Froese Fischer
! Gediminas Gaigalas 10/05/17
!-----------------------------------------------
! M o d u l e s
!-----------------------------------------------
USE vast_kind_param, ONLY: DOUBLE
USE memory_man
USE DEF_C
USE eigv_C
USE hblock_C
USE hmat_C
USE mpi_s
USE orb_C
USE WCHBLK_C, JBLOCKK=>JBLOCK
USE WHERE_C
!-----------------------------------------------
! I n t e r f a c e B l o c k s
!-----------------------------------------------
USE spicmv2_I
USE iniest2_I
USE gdvd_I
USE itjpo_I
USE ispar_I
IMPLICIT NONE
!-----------------------------------------------
! D u m m y A r g u m e n t s
!-----------------------------------------------
logical, INTENT(IN) :: dvdfirst
INTEGER :: JBLOCK
INTEGER, INTENT(IN) :: NCFPAT
INTEGER, INTENT(IN) :: NCMINPAT
INTEGER, INTENT(IN) :: NEVECPAT
INTEGER :: NCFTOT
LOGICAL :: LPRINT
!-----------------------------------------------
! L o c a l V a r i a b l e s
!-----------------------------------------------
INTEGER :: NVECT, LIM, LWORK, NVEX, NIV, MAXITR, N1000, MBLOCK, &
ILOW, IHIGH, LIWORK, IC, NLOOPS, NMV, NEND, J, JSTATE, &
IOFSET, I, IA, IERR
INTEGER, DIMENSION(:), POINTER :: IWORK, JWORK
REAL(DOUBLE) :: PNWORK, CRITE, CRITC, CRITR, ORTHO, AMAX, WA, DNFAC
REAL(DOUBLE), DIMENSION(:), POINTER :: WORK, DIAG
LOGICAL :: HIEND
!-----------------------------------------------
!CYC: Search the targeted eigenpairs one by one
INTEGER IRESTART_GDVD
IRESTART_GDVD = 0
!
!PRINT *, 'maneig ...'
! ...spicmv2 needs this COMMON /WCHBLK/JBLOCKK
JBLOCKK = JBLOCK
!
!=======================================================================
! Trivial case
!=======================================================================
IF (NCF == 1) THEN
EVAL(NCMINPAT+1) = 0.D0
EVEC(NEVECPAT+1) = 1.D0
GO TO 123 ! Don't like big ELSE
ENDIF
!
!=======================================================================
! Non-trivial case - Use Davidson eigensolver
!=======================================================================
!
! Allocate storage for workspace; see the header of DVDSON for
! the expression below; the value of LIM can be reduced to NVECT
! plus a smaller number if storage is severely constrained
!
NVECT = NCMAXBLK(JBLOCK)
LIM = MIN(NCF,2*NVECT + 40)
LWORK = 2*NCF*LIM + LIM*LIM*2 + 11*LIM + NVECT
CALL ALLOC (WORK, LWORK, 'WORK', 'MANEIG')
!...At most 14 ? restriction removed xhh 98-05-19
!nvex = MIN (nvect,ncfblk(jblock),14)
NVEX = MIN(NVECT,NCFBLK(JBLOCK))
NIV = NVEX
MAXITR = MIN(NVECT*200,NCF)
! N1000 = 2000
N1000 = 4000
!
! Initial estimates for eigenvectors
!
!CFF
if (dvdfirst .or. (ncf .LE. n1000) ) then
CALL INIEST2 (N1000, NCF, NIV, WORK, EMT, IENDC, IROW)
else
!CFF .. use current estimates
nend = ncf * nvex
DO j = 1, nevblk(jblock)
work( nend + iccmin(j+ncminpat) ) = eval(ncminpat+j)
CALL dcopy (ncf, evec( nevecpat + ncf*(j-1) + 1) , 1, &
work( ncf*(iccmin(j+ncminpat)-1) + 1 ), 1)
ENDDO
ENDIF
! iniest2 looks for eigenvectors of n1000*n1000 matrix so there
! is no need to call dvdson if block size <= n1000
IF (NCF > N1000) THEN
WRITE (*, *) 'Calling dvdson!!!', MAXITR
! Call Davidson eigensolver
MBLOCK = 1
ILOW = 1
IHIGH = NVEX
LIWORK = 6*LIM + NVECT
CRITE = 1.0D-17
! CRITC = 1.0D-08
! CRITR = 1.0D-08
! ORTHO = MAX(1D-8,CRITR)
critc = 1.0D-09
critr = 1.0D-09
ortho = MAX (1D-9, critr)
!
! Store the diagonals in a separate array and make it global
!
CALL ALLOC (DIAG, NCF, 'DIAG', 'MANEIG')
DO IC = MYID + 1, NCF, NPROCS
DIAG(IC) = EMT(IENDC(IC))
END DO
CALL ALLOC (IWORK, LIWORK, 'IWORK', 'MANEIG')
CALL ALLOC (JWORK, LIM, 'JWORK', 'MANEIG')
!CALL GDVD (SPICMV2, NCF, LIM, DIAG, ILOW, IHIGH, JWORK, NIV, MBLOCK, &
CALL GDVD (SPICMV2, IRESTART_GDVD, NCF, LIM, DIAG, ILOW, IHIGH, JWORK, NIV, MBLOCK, &
CRITE, CRITC, CRITR, ORTHO, MAXITR, WORK, LWORK, IWORK, LIWORK, &
HIEND, NLOOPS, NMV, IERR)
CALL DALLOC (DIAG, 'DIAG', 'MANEIG')
CALL DALLOC (IWORK, 'IWORK', 'MANEIG')
CALL DALLOC (JWORK, 'JWORK', 'MANEIG')
WRITE (*, 301) NLOOPS, NMV
IF (IERR /= 0) WRITE (*, 302) IERR
ENDIF
!
! Pick up the eigen pairs and store in EVAL and EVEC
!
NEND = NCF*NVEX
DO J = 1, NEVBLK(JBLOCK)
EVAL(NCMINPAT+J) = WORK(NEND + ICCMIN(J + NCMINPAT))
CALL DCOPY (NCF, WORK(NCF*(ICCMIN(J + NCMINPAT) - 1) + 1), 1, EVEC(&
NEVECPAT+NCF*(J-1)+1), 1)
END DO
! print *, ncminpat,(eval(ncminpat+j),j=1,nevblk(jblock)),
! 1 'zou,from maneig'
!
! Deallocate storage
!
CALL DALLOC (WORK, 'WORK', 'MANEIG')
123 CONTINUE
DO JSTATE = 1, NEVBLK(JBLOCK)
!
! Find the dominant component of each eigenvector
!
IOFSET = NEVECPAT + NCF*(JSTATE - 1)
AMAX = 0.D0
DO I = 1, NCF
WA = ABS(EVEC(I+IOFSET))
IF (WA <= AMAX) CYCLE
AMAX = WA
IA = I
END DO
!
! Find the angular momentum and parity of the dominant component
!
!GG IATJPO(JSTATE+NCMINPAT) = ITJPO(IA + NCFPAT)
!GG IASPAR(JSTATE+NCMINPAT) = ISPAR(IA + NCFPAT)
!
! Redefine eigenvectors so that the dominant component
! is positive
!
IF (EVEC(IA+IOFSET) >= 0.D0) CYCLE
DNFAC = -1.D0
CALL DSCAL (NCF, DNFAC, EVEC(IOFSET+1), 1)
!===============================================================
END DO
301 FORMAT('DVDSON: ',1I3,' loops; ',1I3,' matrix-vector multiplies.')
302 FORMAT(' Returned from DVDSON with IERR = ',1I4)
303 FORMAT(/,' ***** WARNING *****'/,/,&
' The angular momentum and parity of level ',1I2,' have changed:'/,&
' Last iteration: (2J+1) = ',1I2,', parity = ',1I2,';'/,&
' this iteration: (2J+1) = ',1I2,', parity = ',1I2,'.')
RETURN
END SUBROUTINE MANEIG