lapack.f

分子动力学程序dynamo

*        next line needs to be executed in higher precision.
*
         RT2 = ( ACMX / RT1 )*ACMN - ( B / RT1 )*B
      ELSE
*
*        Includes case RT1 = RT2 = 0
*
         RT1 = HALF*RT
         RT2 = -HALF*RT
         SGN1 = 1
      END IF
*
*     Compute the eigenvector
*
      IF( DF.GE.ZERO ) THEN
         CS = DF + RT
         SGN2 = 1
      ELSE
         CS = DF - RT
         SGN2 = -1
      END IF
      ACS = ABS( CS )
      IF( ACS.GT.AB ) THEN
         CT = -TB / CS
         SN1 = ONE / SQRT( ONE+CT*CT )
         CS1 = CT*SN1
      ELSE
         IF( AB.EQ.ZERO ) THEN
            CS1 = ONE
            SN1 = ZERO
         ELSE
            TN = -CS / TB
            CS1 = ONE / SQRT( ONE+TN*TN )
            SN1 = TN*CS1
         END IF
      END IF
      IF( SGN1.EQ.SGN2 ) THEN
         TN = CS1
         CS1 = -SN1
         SN1 = TN
      END IF
      RETURN
*
*     End of DLAEV2
*
      END
      DOUBLE PRECISION FUNCTION DLANSP( NORM, UPLO, N, AP, WORK )
*
*  -- 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          NORM, UPLO
      INTEGER            N
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   AP( * ), WORK( * )
*     ..
*
*  Purpose
*  =======
*
*  DLANSP  returns the value of the one norm,  or the Frobenius norm, or
*  the  infinity norm,  or the  element of  largest absolute value  of a
*  real symmetric matrix A,  supplied in packed form.
*
*  Description
*  ===========
*
*  DLANSP returns the value
*
*     DLANSP = ( max(abs(A(i,j))), NORM = 'M' or 'm'
*              (
*              ( norm1(A),         NORM = '1', 'O' or 'o'
*              (
*              ( normI(A),         NORM = 'I' or 'i'
*              (
*              ( normF(A),         NORM = 'F', 'f', 'E' or 'e'
*
*  where  norm1  denotes the  one norm of a matrix (maximum column sum),
*  normI  denotes the  infinity norm  of a matrix  (maximum row sum) and
*  normF  denotes the  Frobenius norm of a matrix (square root of sum of
*  squares).  Note that  max(abs(A(i,j)))  is not a  matrix norm.
*
*  Arguments
*  =========
*
*  NORM    (input) CHARACTER*1
*          Specifies the value to be returned in DLANSP as described
*          above.
*
*  UPLO    (input) CHARACTER*1
*          Specifies whether the upper or lower triangular part of the
*          symmetric matrix A is supplied.
*          = 'U':  Upper triangular part of A is supplied
*          = 'L':  Lower triangular part of A is supplied
*
*  N       (input) INTEGER
*          The order of the matrix A.  N >= 0.  When N = 0, DLANSP is
*          set to zero.
*
*  AP      (input) DOUBLE PRECISION array, dimension (N*(N+1)/2)
*          The upper or lower triangle of the symmetric matrix A, packed
*          columnwise in a linear array.  The j-th column of A is stored
*          in the array AP as follows:
*          if UPLO = 'U', AP(i + (j-1)*j/2) = A(i,j) for 1<=i<=j;
*          if UPLO = 'L', AP(i + (j-1)*(2n-j)/2) = A(i,j) for j<=i<=n.
*
*  WORK    (workspace) DOUBLE PRECISION array, dimension (LWORK),
*          where LWORK >= N when NORM = 'I' or '1' or 'O'; otherwise,
*          WORK is not referenced.
*
* =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ONE, ZERO
      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
*     ..
*     .. Local Scalars ..
      INTEGER            I, J, K
      DOUBLE PRECISION   ABSA, SCALE, SUM, VALUE
*     ..
*     .. External Subroutines ..
      EXTERNAL           DLASSQ
*     ..
*     .. External Functions ..
      LOGICAL            LSAME
      EXTERNAL           LSAME
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, MAX, SQRT
*     ..
*     .. Executable Statements ..
*
      IF( N.EQ.0 ) THEN
         VALUE = ZERO
      ELSE IF( LSAME( NORM, 'M' ) ) THEN
*
*        Find max(abs(A(i,j))).
*
         VALUE = ZERO
         IF( LSAME( UPLO, 'U' ) ) THEN
            K = 1
            DO 20 J = 1, N
               DO 10 I = K, K + J - 1
                  VALUE = MAX( VALUE, ABS( AP( I ) ) )
   10          CONTINUE
               K = K + J
   20       CONTINUE
         ELSE
            K = 1
            DO 40 J = 1, N
               DO 30 I = K, K + N - J
                  VALUE = MAX( VALUE, ABS( AP( I ) ) )
   30          CONTINUE
               K = K + N - J + 1
   40       CONTINUE
         END IF
      ELSE IF( ( LSAME( NORM, 'I' ) ) .OR. ( LSAME( NORM, 'O' ) ) .OR.
     $         ( NORM.EQ.'1' ) ) THEN
*
*        Find normI(A) ( = norm1(A), since A is symmetric).
*
         VALUE = ZERO
         K = 1
         IF( LSAME( UPLO, 'U' ) ) THEN
            DO 60 J = 1, N
               SUM = ZERO
               DO 50 I = 1, J - 1
                  ABSA = ABS( AP( K ) )
                  SUM = SUM + ABSA
                  WORK( I ) = WORK( I ) + ABSA
                  K = K + 1
   50          CONTINUE
               WORK( J ) = SUM + ABS( AP( K ) )
               K = K + 1
   60       CONTINUE
            DO 70 I = 1, N
               VALUE = MAX( VALUE, WORK( I ) )
   70       CONTINUE
         ELSE
            DO 80 I = 1, N
               WORK( I ) = ZERO
   80       CONTINUE
            DO 100 J = 1, N
               SUM = WORK( J ) + ABS( AP( K ) )
               K = K + 1
               DO 90 I = J + 1, N
                  ABSA = ABS( AP( K ) )
                  SUM = SUM + ABSA
                  WORK( I ) = WORK( I ) + ABSA
                  K = K + 1
   90          CONTINUE
               VALUE = MAX( VALUE, SUM )
  100       CONTINUE
         END IF
      ELSE IF( ( LSAME( NORM, 'F' ) ) .OR. ( LSAME( NORM, 'E' ) ) ) THEN
*
*        Find normF(A).
*
         SCALE = ZERO
         SUM = ONE
         K = 2
         IF( LSAME( UPLO, 'U' ) ) THEN
            DO 110 J = 2, N
               CALL DLASSQ( J-1, AP( K ), 1, SCALE, SUM )
               K = K + J
  110       CONTINUE
         ELSE
            DO 120 J = 1, N - 1
               CALL DLASSQ( N-J, AP( K ), 1, SCALE, SUM )
               K = K + N - J + 1
  120       CONTINUE
         END IF
         SUM = 2*SUM
         K = 1
         DO 130 I = 1, N
            IF( AP( K ).NE.ZERO ) THEN
               ABSA = ABS( AP( K ) )
               IF( SCALE.LT.ABSA ) THEN
                  SUM = ONE + SUM*( SCALE / ABSA )**2
                  SCALE = ABSA
               ELSE
                  SUM = SUM + ( ABSA / SCALE )**2
               END IF
            END IF
            IF( LSAME( UPLO, 'U' ) ) THEN
               K = K + I + 1
            ELSE
               K = K + N - I + 1
            END IF
  130    CONTINUE
         VALUE = SCALE*SQRT( SUM )
      END IF
*
      DLANSP = VALUE
      RETURN
*
*     End of DLANSP
*
      END
      DOUBLE PRECISION FUNCTION DLANST( NORM, N, D, E )
*
*  -- LAPACK auxiliary routine (version 2.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     February 29, 1992
*
*     .. Scalar Arguments ..
      CHARACTER          NORM
      INTEGER            N
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   D( * ), E( * )
*     ..
*
*  Purpose
*  =======
*
*  DLANST  returns the value of the one norm,  or the Frobenius norm, or
*  the  infinity norm,  or the  element of  largest absolute value  of a
*  real symmetric tridiagonal matrix A.
*
*  Description
*  ===========
*
*  DLANST returns the value
*
*     DLANST = ( max(abs(A(i,j))), NORM = 'M' or 'm'
*              (
*              ( norm1(A),         NORM = '1', 'O' or 'o'
*              (
*              ( normI(A),         NORM = 'I' or 'i'
*              (
*              ( normF(A),         NORM = 'F', 'f', 'E' or 'e'
*
*  where  norm1  denotes the  one norm of a matrix (maximum column sum),
*  normI  denotes the  infinity norm  of a matrix  (maximum row sum) and
*  normF  denotes the  Frobenius norm of a matrix (square root of sum of
*  squares).  Note that  max(abs(A(i,j)))  is not a  matrix norm.
*
*  Arguments
*  =========
*
*  NORM    (input) CHARACTER*1
*          Specifies the value to be returned in DLANST as described
*          above.
*
*  N       (input) INTEGER
*          The order of the matrix A.  N >= 0.  When N = 0, DLANST is
*          set to zero.
*
*  D       (input) DOUBLE PRECISION array, dimension (N)
*          The diagonal elements of A.
*
*  E       (input) DOUBLE PRECISION array, dimension (N-1)
*          The (n-1) sub-diagonal or super-diagonal elements of A.
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ONE, ZERO
      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
*     ..
*     .. Local Scalars ..
      INTEGER            I
      DOUBLE PRECISION   ANORM, SCALE, SUM
*     ..
*     .. External Functions ..
      LOGICAL            LSAME
      EXTERNAL           LSAME
*     ..
*     .. External Subroutines ..
      EXTERNAL           DLASSQ
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, MAX, SQRT
*     ..
*     .. Executable Statements ..
*
      IF( N.LE.0 ) THEN
         ANORM = ZERO
      ELSE IF( LSAME( NORM, 'M' ) ) THEN
*
*        Find max(abs(A(i,j))).
*
         ANORM = ABS( D( N ) )
         DO 10 I = 1, N - 1
            ANORM = MAX( ANORM, ABS( D( I ) ) )
            ANORM = MAX( ANORM, ABS( E( I ) ) )
   10    CONTINUE
      ELSE IF( LSAME( NORM, 'O' ) .OR. NORM.EQ.'1' .OR.
     $         LSAME( NORM, 'I' ) ) THEN
*
*        Find norm1(A).
*
         IF( N.EQ.1 ) THEN
            ANORM = ABS( D( 1 ) )
         ELSE
            ANORM = MAX( ABS( D( 1 ) )+ABS( E( 1 ) ),
     $              ABS( E( N-1 ) )+ABS( D( N ) ) )
            DO 20 I = 2, N - 1
               ANORM = MAX( ANORM, ABS( D( I ) )+ABS( E( I ) )+
     $                 ABS( E( I-1 ) ) )
   20       CONTINUE
         END IF
      ELSE IF( ( LSAME( NORM, 'F' ) ) .OR. ( LSAME( NORM, 'E' ) ) ) THEN
*
*        Find normF(A).
*
         SCALE = ZERO
         SUM = ONE
         IF( N.GT.1 ) THEN
            CALL DLASSQ( N-1, E, 1, SCALE, SUM )
            SUM = 2*SUM
         END IF
         CALL DLASSQ( N, D, 1, SCALE, SUM )
         ANORM = SCALE*SQRT( SUM )
      END IF
*
      DLANST = ANORM
      RETURN
*
*     End of DLANST
*
      END
      DOUBLE PRECISION FUNCTION DLAPY2( X, Y )
*
*  -- 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 ..
      DOUBLE PRECISION   X, Y
*     ..
*
*  Purpose
*  =======
*
*  DLAPY2 returns sqrt(x**2+y**2), taking care not to cause unnecessary
*  overflow.
*
*  Arguments
*  =========
*
*  X       (input) DOUBLE PRECISION
*  Y       (input) DOUBLE PRECISION
*          X and Y specify the values x and y.
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ZERO
      PARAMETER          ( ZERO = 0.0D0 )
      DOUBLE PRECISION   ONE
      PARAMETER          ( ONE = 1.0D0 )
*     ..
*     .. Local Scalars ..
      DOUBLE PRECISION   W, XABS, YABS, Z
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, MAX, MIN, SQRT
*     ..
*     .. Executable Statements ..
*
      XABS = ABS( X )
      YABS = ABS( Y )
      W = MAX( XABS, YABS )
      Z = MIN( XABS, YABS )
      IF( Z.EQ.ZERO ) THEN
         DLAPY2 = W
      ELSE
         DLAPY2 = W*SQRT( ONE+( Z / W )**2 )
      END IF
      RETURN
*
*     End of DLAPY2
*
      END
      SUBROUTINE DLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
*
*  -- LAPACK auxiliary routine (version 2.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     February 29, 1992
*
*     .. Scalar Arguments ..
      CHARACTER          SIDE
      INTEGER            INCV, LDC, M, N
      DOUBLE PRECISION   TAU
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   C( LDC, * ), V( * ), WORK( * )
*     ..
*
*  Purpose
*  =======
*
*  DLARF applies a real elementary reflector H to a real m by n matrix
*  C, from either the left or the right. H is represented in the form
*
*        H = I - tau * v * v'
*
*  where tau is a real scalar and v is a real vector.
*
*  If tau = 0, then H is taken to be the unit matrix.
*
*  Arguments
*  =========