lapack.f

分子动力学程序dynamo

*     ..
*     .. External Functions ..
      LOGICAL            LSAME
      DOUBLE PRECISION   DLAMCH
      EXTERNAL           LSAME, DLAMCH
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, MAX, MIN
*     ..
*     .. External Subroutines ..
      EXTERNAL           XERBLA
*     ..
*     .. Executable Statements ..
*
*     Test the input arguments
*
      INFO = 0
*
      IF( LSAME( TYPE, 'G' ) ) THEN
         ITYPE = 0
      ELSE IF( LSAME( TYPE, 'L' ) ) THEN
         ITYPE = 1
      ELSE IF( LSAME( TYPE, 'U' ) ) THEN
         ITYPE = 2
      ELSE IF( LSAME( TYPE, 'H' ) ) THEN
         ITYPE = 3
      ELSE IF( LSAME( TYPE, 'B' ) ) THEN
         ITYPE = 4
      ELSE IF( LSAME( TYPE, 'Q' ) ) THEN
         ITYPE = 5
      ELSE IF( LSAME( TYPE, 'Z' ) ) THEN
         ITYPE = 6
      ELSE
         ITYPE = -1
      END IF
*
      IF( ITYPE.EQ.-1 ) THEN
         INFO = -1
      ELSE IF( CFROM.EQ.ZERO ) THEN
         INFO = -4
      ELSE IF( M.LT.0 ) THEN
         INFO = -6
      ELSE IF( N.LT.0 .OR. ( ITYPE.EQ.4 .AND. N.NE.M ) .OR.
     $         ( ITYPE.EQ.5 .AND. N.NE.M ) ) THEN
         INFO = -7
      ELSE IF( ITYPE.LE.3 .AND. LDA.LT.MAX( 1, M ) ) THEN
         INFO = -9
      ELSE IF( ITYPE.GE.4 ) THEN
         IF( KL.LT.0 .OR. KL.GT.MAX( M-1, 0 ) ) THEN
            INFO = -2
         ELSE IF( KU.LT.0 .OR. KU.GT.MAX( N-1, 0 ) .OR.
     $            ( ( ITYPE.EQ.4 .OR. ITYPE.EQ.5 ) .AND. KL.NE.KU ) )
     $             THEN
            INFO = -3
         ELSE IF( ( ITYPE.EQ.4 .AND. LDA.LT.KL+1 ) .OR.
     $            ( ITYPE.EQ.5 .AND. LDA.LT.KU+1 ) .OR.
     $            ( ITYPE.EQ.6 .AND. LDA.LT.2*KL+KU+1 ) ) THEN
            INFO = -9
         END IF
      END IF
*
      IF( INFO.NE.0 ) THEN
         CALL XERBLA( 'DLASCL', -INFO )
         RETURN
      END IF
*
*     Quick return if possible
*
      IF( N.EQ.0 .OR. M.EQ.0 )
     $   RETURN
*
*     Get machine parameters
*
      SMLNUM = DLAMCH( 'S' )
      BIGNUM = ONE / SMLNUM
*
      CFROMC = CFROM
      CTOC = CTO
*
   10 CONTINUE
      CFROM1 = CFROMC*SMLNUM
      CTO1 = CTOC / BIGNUM
      IF( ABS( CFROM1 ).GT.ABS( CTOC ) .AND. CTOC.NE.ZERO ) THEN
         MUL = SMLNUM
         DONE = .FALSE.
         CFROMC = CFROM1
      ELSE IF( ABS( CTO1 ).GT.ABS( CFROMC ) ) THEN
         MUL = BIGNUM
         DONE = .FALSE.
         CTOC = CTO1
      ELSE
         MUL = CTOC / CFROMC
         DONE = .TRUE.
      END IF
*
      IF( ITYPE.EQ.0 ) THEN
*
*        Full matrix
*
         DO 30 J = 1, N
            DO 20 I = 1, M
               A( I, J ) = A( I, J )*MUL
   20       CONTINUE
   30    CONTINUE
*
      ELSE IF( ITYPE.EQ.1 ) THEN
*
*        Lower triangular matrix
*
         DO 50 J = 1, N
            DO 40 I = J, M
               A( I, J ) = A( I, J )*MUL
   40       CONTINUE
   50    CONTINUE
*
      ELSE IF( ITYPE.EQ.2 ) THEN
*
*        Upper triangular matrix
*
         DO 70 J = 1, N
            DO 60 I = 1, MIN( J, M )
               A( I, J ) = A( I, J )*MUL
   60       CONTINUE
   70    CONTINUE
*
      ELSE IF( ITYPE.EQ.3 ) THEN
*
*        Upper Hessenberg matrix
*
         DO 90 J = 1, N
            DO 80 I = 1, MIN( J+1, M )
               A( I, J ) = A( I, J )*MUL
   80       CONTINUE
   90    CONTINUE
*
      ELSE IF( ITYPE.EQ.4 ) THEN
*
*        Lower half of a symmetric band matrix
*
         K3 = KL + 1
         K4 = N + 1
         DO 110 J = 1, N
            DO 100 I = 1, MIN( K3, K4-J )
               A( I, J ) = A( I, J )*MUL
  100       CONTINUE
  110    CONTINUE
*
      ELSE IF( ITYPE.EQ.5 ) THEN
*
*        Upper half of a symmetric band matrix
*
         K1 = KU + 2
         K3 = KU + 1
         DO 130 J = 1, N
            DO 120 I = MAX( K1-J, 1 ), K3
               A( I, J ) = A( I, J )*MUL
  120       CONTINUE
  130    CONTINUE
*
      ELSE IF( ITYPE.EQ.6 ) THEN
*
*        Band matrix
*
         K1 = KL + KU + 2
         K2 = KL + 1
         K3 = 2*KL + KU + 1
         K4 = KL + KU + 1 + M
         DO 150 J = 1, N
            DO 140 I = MAX( K1-J, K2 ), MIN( K3, K4-J )
               A( I, J ) = A( I, J )*MUL
  140       CONTINUE
  150    CONTINUE
*
      END IF
*
      IF( .NOT.DONE )
     $   GO TO 10
*
      RETURN
*
*     End of DLASCL
*
      END
      SUBROUTINE DLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
*
*  -- LAPACK auxiliary routine (version 2.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      CHARACTER          UPLO
      INTEGER            LDA, M, N
      DOUBLE PRECISION   ALPHA, BETA
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   A( LDA, * )
*     ..
*
*  Purpose
*  =======
*
*  DLASET initializes an m-by-n matrix A to BETA on the diagonal and
*  ALPHA on the offdiagonals.
*
*  Arguments
*  =========
*
*  UPLO    (input) CHARACTER*1
*          Specifies the part of the matrix A to be set.
*          = 'U':      Upper triangular part is set; the strictly lower
*                      triangular part of A is not changed.
*          = 'L':      Lower triangular part is set; the strictly upper
*                      triangular part of A is not changed.
*          Otherwise:  All of the matrix A is set.
*
*  M       (input) INTEGER
*          The number of rows of the matrix A.  M >= 0.
*
*  N       (input) INTEGER
*          The number of columns of the matrix A.  N >= 0.
*
*  ALPHA   (input) DOUBLE PRECISION
*          The constant to which the offdiagonal elements are to be set.
*
*  BETA    (input) DOUBLE PRECISION
*          The constant to which the diagonal elements are to be set.
*
*  A       (input/output) DOUBLE PRECISION array, dimension (LDA,N)
*          On exit, the leading m-by-n submatrix of A is set as follows:
*
*          if UPLO = 'U', A(i,j) = ALPHA, 1<=i<=j-1, 1<=j<=n,
*          if UPLO = 'L', A(i,j) = ALPHA, j+1<=i<=m, 1<=j<=n,
*          otherwise,     A(i,j) = ALPHA, 1<=i<=m, 1<=j<=n, i.ne.j,
*
*          and, for all UPLO, A(i,i) = BETA, 1<=i<=min(m,n).
*
*  LDA     (input) INTEGER
*          The leading dimension of the array A.  LDA >= max(1,M).
*
* =====================================================================
*
*     .. Local Scalars ..
      INTEGER            I, J
*     ..
*     .. External Functions ..
      LOGICAL            LSAME
      EXTERNAL           LSAME
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          MIN
*     ..
*     .. Executable Statements ..
*
      IF( LSAME( UPLO, 'U' ) ) THEN
*
*        Set the strictly upper triangular or trapezoidal part of the
*        array to ALPHA.
*
         DO 20 J = 2, N
            DO 10 I = 1, MIN( J-1, M )
               A( I, J ) = ALPHA
   10       CONTINUE
   20    CONTINUE
*
      ELSE IF( LSAME( UPLO, 'L' ) ) THEN
*
*        Set the strictly lower triangular or trapezoidal part of the
*        array to ALPHA.
*
         DO 40 J = 1, MIN( M, N )
            DO 30 I = J + 1, M
               A( I, J ) = ALPHA
   30       CONTINUE
   40    CONTINUE
*
      ELSE
*
*        Set the leading m-by-n submatrix to ALPHA.
*
         DO 60 J = 1, N
            DO 50 I = 1, M
               A( I, J ) = ALPHA
   50       CONTINUE
   60    CONTINUE
      END IF
*
*     Set the first min(M,N) diagonal elements to BETA.
*
      DO 70 I = 1, MIN( M, N )
         A( I, I ) = BETA
   70 CONTINUE
*
      RETURN
*
*     End of DLASET
*
      END
      SUBROUTINE DLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
*
*  -- LAPACK auxiliary routine (version 2.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      CHARACTER          DIRECT, PIVOT, SIDE
      INTEGER            LDA, M, N
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   A( LDA, * ), C( * ), S( * )
*     ..
*
*  Purpose
*  =======
*
*  DLASR   performs the transformation
*
*     A := P*A,   when SIDE = 'L' or 'l'  (  Left-hand side )
*
*     A := A*P',  when SIDE = 'R' or 'r'  ( Right-hand side )
*
*  where A is an m by n real matrix and P is an orthogonal matrix,
*  consisting of a sequence of plane rotations determined by the
*  parameters PIVOT and DIRECT as follows ( z = m when SIDE = 'L' or 'l'
*  and z = n when SIDE = 'R' or 'r' ):
*
*  When  DIRECT = 'F' or 'f'  ( Forward sequence ) then
*
*     P = P( z - 1 )*...*P( 2 )*P( 1 ),
*
*  and when DIRECT = 'B' or 'b'  ( Backward sequence ) then
*
*     P = P( 1 )*P( 2 )*...*P( z - 1 ),
*
*  where  P( k ) is a plane rotation matrix for the following planes:
*
*     when  PIVOT = 'V' or 'v'  ( Variable pivot ),
*        the plane ( k, k + 1 )
*
*     when  PIVOT = 'T' or 't'  ( Top pivot ),
*        the plane ( 1, k + 1 )
*
*     when  PIVOT = 'B' or 'b'  ( Bottom pivot ),
*        the plane ( k, z )
*
*  c( k ) and s( k )  must contain the  cosine and sine that define the
*  matrix  P( k ).  The two by two plane rotation part of the matrix
*  P( k ), R( k ), is assumed to be of the form
*
*     R( k ) = (  c( k )  s( k ) ).
*              ( -s( k )  c( k ) )
*
*  This version vectorises across rows of the array A when SIDE = 'L'.
*
*  Arguments
*  =========
*
*  SIDE    (input) CHARACTER*1
*          Specifies whether the plane rotation matrix P is applied to
*          A on the left or the right.
*          = 'L':  Left, compute A := P*A
*          = 'R':  Right, compute A:= A*P'
*
*  DIRECT  (input) CHARACTER*1
*          Specifies whether P is a forward or backward sequence of
*          plane rotations.
*          = 'F':  Forward, P = P( z - 1 )*...*P( 2 )*P( 1 )
*          = 'B':  Backward, P = P( 1 )*P( 2 )*...*P( z - 1 )
*
*  PIVOT   (input) CHARACTER*1
*          Specifies the plane for which P(k) is a plane rotation
*          matrix.
*          = 'V':  Variable pivot, the plane (k,k+1)
*          = 'T':  Top pivot, the plane (1,k+1)
*          = 'B':  Bottom pivot, the plane (k,z)
*
*  M       (input) INTEGER
*          The number of rows of the matrix A.  If m <= 1, an immediate
*          return is effected.
*
*  N       (input) INTEGER
*          The number of columns of the matrix A.  If n <= 1, an
*          immediate return is effected.
*
*  C, S    (input) DOUBLE PRECISION arrays, dimension
*                  (M-1) if SIDE = 'L'
*                  (N-1) if SIDE = 'R'
*          c(k) and s(k) contain the cosine and sine that define the
*          matrix P(k).  The two by two plane rotation part of the
*          matrix P(k), R(k), is assumed to be of the form
*          R( k ) = (  c( k )  s( k ) ).
*                   ( -s( k )  c( k ) )
*
*  A       (input/output) DOUBLE PRECISION array, dimension (LDA,N)
*          The m by n matrix A.  On exit, A is overwritten by P*A if
*          SIDE = 'R' or by A*P' if SIDE = 'L'.
*
*  LDA     (input) INTEGER
*          The leading dimension of the array A.  LDA >= max(1,M).
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ONE, ZERO
      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
*     ..
*     .. Local Scalars ..
      INTEGER            I, INFO, J
      DOUBLE PRECISION   CTEMP, STEMP, TEMP
*     ..
*     .. External Functions ..
      LOGICAL            LSAME
      EXTERNAL           LSAME
*     ..
*     .. External Subroutines ..
      EXTERNAL           XERBLA
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          MAX
*     ..
*     .. Executable Statements ..
*
*     Test the input parameters
*
      INFO = 0
      IF( .NOT.( LSAME( SIDE, 'L' ) .OR. LSAME( SIDE, 'R' ) ) ) THEN
         INFO = 1
      ELSE IF( .NOT.( LSAME( PIVOT, 'V' ) .OR. LSAME( PIVOT,
     $         'T' ) .OR. LSAME( PIVOT, 'B' ) ) ) THEN
         INFO = 2
      ELSE IF( .NOT.( LSAME( DIRECT, 'F' ) .OR. LSAME( DIRECT, 'B' ) ) )
     $          THEN
         INFO = 3
      ELSE IF( M.LT.0 ) THEN
         INFO = 4
      ELSE IF( N.LT.0 ) THEN
         INFO = 5
      ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
         INFO = 9
      END IF
      IF( INFO.NE.0 ) THEN
         CALL XERBLA( 'DLASR ', INFO )
         RETURN
      END IF
*
*     Quick return if possible
*
      IF( ( M.EQ.0 ) .OR. ( N.EQ.0 ) )
     $   RETURN
      IF( LSAME( SIDE, 'L' ) ) THEN
*