lapack.f

分子动力学程序dynamo

*
*  SIDE    (input) CHARACTER*1
*          = 'L': form  H * C
*          = 'R': form  C * H
*
*  M       (input) INTEGER
*          The number of rows of the matrix C.
*
*  N       (input) INTEGER
*          The number of columns of the matrix C.
*
*  V       (input) DOUBLE PRECISION array, dimension
*                     (1 + (M-1)*abs(INCV)) if SIDE = 'L'
*                  or (1 + (N-1)*abs(INCV)) if SIDE = 'R'
*          The vector v in the representation of H. V is not used if
*          TAU = 0.
*
*  INCV    (input) INTEGER
*          The increment between elements of v. INCV <> 0.
*
*  TAU     (input) DOUBLE PRECISION
*          The value tau in the representation of H.
*
*  C       (input/output) DOUBLE PRECISION array, dimension (LDC,N)
*          On entry, the m by n matrix C.
*          On exit, C is overwritten by the matrix H * C if SIDE = 'L',
*          or C * H if SIDE = 'R'.
*
*  LDC     (input) INTEGER
*          The leading dimension of the array C. LDC >= max(1,M).
*
*  WORK    (workspace) DOUBLE PRECISION array, dimension
*                         (N) if SIDE = 'L'
*                      or (M) if SIDE = 'R'
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ONE, ZERO
      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
*     ..
*     .. External Subroutines ..
      EXTERNAL           DGEMV, DGER
*     ..
*     .. External Functions ..
      LOGICAL            LSAME
      EXTERNAL           LSAME
*     ..
*     .. Executable Statements ..
*
      IF( LSAME( SIDE, 'L' ) ) THEN
*
*        Form  H * C
*
         IF( TAU.NE.ZERO ) THEN
*
*           w := C' * v
*
            CALL DGEMV( 'Transpose', M, N, ONE, C, LDC, V, INCV, ZERO,
     $                  WORK, 1 )
*
*           C := C - v * w'
*
            CALL DGER( M, N, -TAU, V, INCV, WORK, 1, C, LDC )
         END IF
      ELSE
*
*        Form  C * H
*
         IF( TAU.NE.ZERO ) THEN
*
*           w := C * v
*
            CALL DGEMV( 'No transpose', M, N, ONE, C, LDC, V, INCV,
     $                  ZERO, WORK, 1 )
*
*           C := C - w * v'
*
            CALL DGER( M, N, -TAU, WORK, 1, V, INCV, C, LDC )
         END IF
      END IF
      RETURN
*
*     End of DLARF
*
      END
      SUBROUTINE DLARFG( N, ALPHA, X, INCX, TAU )
*
*  -- LAPACK auxiliary routine (version 2.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     September 30, 1994
*
*     .. Scalar Arguments ..
      INTEGER            INCX, N
      DOUBLE PRECISION   ALPHA, TAU
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   X( * )
*     ..
*
*  Purpose
*  =======
*
*  DLARFG generates a real elementary reflector H of order n, such
*  that
*
*        H * ( alpha ) = ( beta ),   H' * H = I.
*            (   x   )   (   0  )
*
*  where alpha and beta are scalars, and x is an (n-1)-element real
*  vector. H is represented in the form
*
*        H = I - tau * ( 1 ) * ( 1 v' ) ,
*                      ( v )
*
*  where tau is a real scalar and v is a real (n-1)-element
*  vector.
*
*  If the elements of x are all zero, then tau = 0 and H is taken to be
*  the unit matrix.
*
*  Otherwise  1 <= tau <= 2.
*
*  Arguments
*  =========
*
*  N       (input) INTEGER
*          The order of the elementary reflector.
*
*  ALPHA   (input/output) DOUBLE PRECISION
*          On entry, the value alpha.
*          On exit, it is overwritten with the value beta.
*
*  X       (input/output) DOUBLE PRECISION array, dimension
*                         (1+(N-2)*abs(INCX))
*          On entry, the vector x.
*          On exit, it is overwritten with the vector v.
*
*  INCX    (input) INTEGER
*          The increment between elements of X. INCX > 0.
*
*  TAU     (output) DOUBLE PRECISION
*          The value tau.
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ONE, ZERO
      PARAMETER          ( ONE = 1.0D+0, ZERO = 0.0D+0 )
*     ..
*     .. Local Scalars ..
      INTEGER            J, KNT
      DOUBLE PRECISION   BETA, RSAFMN, SAFMIN, XNORM
*     ..
*     .. External Functions ..
      DOUBLE PRECISION   DLAMCH, DLAPY2, DNRM2
      EXTERNAL           DLAMCH, DLAPY2, DNRM2
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, SIGN
*     ..
*     .. External Subroutines ..
      EXTERNAL           DSCAL
*     ..
*     .. Executable Statements ..
*
      IF( N.LE.1 ) THEN
         TAU = ZERO
         RETURN
      END IF
*
      XNORM = DNRM2( N-1, X, INCX )
*
      IF( XNORM.EQ.ZERO ) THEN
*
*        H  =  I
*
         TAU = ZERO
      ELSE
*
*        general case
*
         BETA = -SIGN( DLAPY2( ALPHA, XNORM ), ALPHA )
         SAFMIN = DLAMCH( 'S' ) / DLAMCH( 'E' )
         IF( ABS( BETA ).LT.SAFMIN ) THEN
*
*           XNORM, BETA may be inaccurate; scale X and recompute them
*
            RSAFMN = ONE / SAFMIN
            KNT = 0
   10       CONTINUE
            KNT = KNT + 1
            CALL DSCAL( N-1, RSAFMN, X, INCX )
            BETA = BETA*RSAFMN
            ALPHA = ALPHA*RSAFMN
            IF( ABS( BETA ).LT.SAFMIN )
     $         GO TO 10
*
*           New BETA is at most 1, at least SAFMIN
*
            XNORM = DNRM2( N-1, X, INCX )
            BETA = -SIGN( DLAPY2( ALPHA, XNORM ), ALPHA )
            TAU = ( BETA-ALPHA ) / BETA
            CALL DSCAL( N-1, ONE / ( ALPHA-BETA ), X, INCX )
*
*           If ALPHA is subnormal, it may lose relative accuracy
*
            ALPHA = BETA
            DO 20 J = 1, KNT
               ALPHA = ALPHA*SAFMIN
   20       CONTINUE
         ELSE
            TAU = ( BETA-ALPHA ) / BETA
            CALL DSCAL( N-1, ONE / ( ALPHA-BETA ), X, INCX )
            ALPHA = BETA
         END IF
      END IF
*
      RETURN
*
*     End of DLARFG
*
      END
      SUBROUTINE DLARTG( F, G, CS, SN, R )
*
*  -- LAPACK auxiliary routine (version 2.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     September 30, 1994
*
*     .. Scalar Arguments ..
      DOUBLE PRECISION   CS, F, G, R, SN
*     ..
*
*  Purpose
*  =======
*
*  DLARTG generate a plane rotation so that
*
*     [  CS  SN  ]  .  [ F ]  =  [ R ]   where CS**2 + SN**2 = 1.
*     [ -SN  CS  ]     [ G ]     [ 0 ]
*
*  This is a slower, more accurate version of the BLAS1 routine DROTG,
*  with the following other differences:
*     F and G are unchanged on return.
*     If G=0, then CS=1 and SN=0.
*     If F=0 and (G .ne. 0), then CS=0 and SN=1 without doing any
*        floating point operations (saves work in DBDSQR when
*        there are zeros on the diagonal).
*
*  If F exceeds G in magnitude, CS will be positive.
*
*  Arguments
*  =========
*
*  F       (input) DOUBLE PRECISION
*          The first component of vector to be rotated.
*
*  G       (input) DOUBLE PRECISION
*          The second component of vector to be rotated.
*
*  CS      (output) DOUBLE PRECISION
*          The cosine of the rotation.
*
*  SN      (output) DOUBLE PRECISION
*          The sine of the rotation.
*
*  R       (output) DOUBLE PRECISION
*          The nonzero component of the rotated vector.
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ZERO
      PARAMETER          ( ZERO = 0.0D0 )
      DOUBLE PRECISION   ONE
      PARAMETER          ( ONE = 1.0D0 )
      DOUBLE PRECISION   TWO
      PARAMETER          ( TWO = 2.0D0 )
*     ..
*     .. Local Scalars ..
      LOGICAL            FIRST
      INTEGER            COUNT, I
      DOUBLE PRECISION   EPS, F1, G1, SAFMIN, SAFMN2, SAFMX2, SCALE
*     ..
*     .. External Functions ..
      DOUBLE PRECISION   DLAMCH
      EXTERNAL           DLAMCH
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, INT, LOG, MAX, SQRT
*     ..
*     .. Save statement ..
      SAVE               FIRST, SAFMX2, SAFMIN, SAFMN2
*     ..
*     .. Data statements ..
      DATA               FIRST / .TRUE. /
*     ..
*     .. Executable Statements ..
*
      IF( FIRST ) THEN
         FIRST = .FALSE.
         SAFMIN = DLAMCH( 'S' )
         EPS = DLAMCH( 'E' )
         SAFMN2 = DLAMCH( 'B' )**INT( LOG( SAFMIN / EPS ) /
     $            LOG( DLAMCH( 'B' ) ) / TWO )
         SAFMX2 = ONE / SAFMN2
      END IF
      IF( G.EQ.ZERO ) THEN
         CS = ONE
         SN = ZERO
         R = F
      ELSE IF( F.EQ.ZERO ) THEN
         CS = ZERO
         SN = ONE
         R = G
      ELSE
         F1 = F
         G1 = G
         SCALE = MAX( ABS( F1 ), ABS( G1 ) )
         IF( SCALE.GE.SAFMX2 ) THEN
            COUNT = 0
   10       CONTINUE
            COUNT = COUNT + 1
            F1 = F1*SAFMN2
            G1 = G1*SAFMN2
            SCALE = MAX( ABS( F1 ), ABS( G1 ) )
            IF( SCALE.GE.SAFMX2 )
     $         GO TO 10
            R = SQRT( F1**2+G1**2 )
            CS = F1 / R
            SN = G1 / R
            DO 20 I = 1, COUNT
               R = R*SAFMX2
   20       CONTINUE
         ELSE IF( SCALE.LE.SAFMN2 ) THEN
            COUNT = 0
   30       CONTINUE
            COUNT = COUNT + 1
            F1 = F1*SAFMX2
            G1 = G1*SAFMX2
            SCALE = MAX( ABS( F1 ), ABS( G1 ) )
            IF( SCALE.LE.SAFMN2 )
     $         GO TO 30
            R = SQRT( F1**2+G1**2 )
            CS = F1 / R
            SN = G1 / R
            DO 40 I = 1, COUNT
               R = R*SAFMN2
   40       CONTINUE
         ELSE
            R = SQRT( F1**2+G1**2 )
            CS = F1 / R
            SN = G1 / R
         END IF
         IF( ABS( F ).GT.ABS( G ) .AND. CS.LT.ZERO ) THEN
            CS = -CS
            SN = -SN
            R = -R
         END IF
      END IF
      RETURN
*
*     End of DLARTG
*
      END
      SUBROUTINE DLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
*
*  -- 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          TYPE
      INTEGER            INFO, KL, KU, LDA, M, N
      DOUBLE PRECISION   CFROM, CTO
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   A( LDA, * )
*     ..
*
*  Purpose
*  =======
*
*  DLASCL multiplies the M by N real matrix A by the real scalar
*  CTO/CFROM.  This is done without over/underflow as long as the final
*  result CTO*A(I,J)/CFROM does not over/underflow. TYPE specifies that
*  A may be full, upper triangular, lower triangular, upper Hessenberg,
*  or banded.
*
*  Arguments
*  =========
*
*  TYPE    (input) CHARACTER*1
*          TYPE indices the storage type of the input matrix.
*          = 'G':  A is a full matrix.
*          = 'L':  A is a lower triangular matrix.
*          = 'U':  A is an upper triangular matrix.
*          = 'H':  A is an upper Hessenberg matrix.
*          = 'B':  A is a symmetric band matrix with lower bandwidth KL
*                  and upper bandwidth KU and with the only the lower
*                  half stored.
*          = 'Q':  A is a symmetric band matrix with lower bandwidth KL
*                  and upper bandwidth KU and with the only the upper
*                  half stored.
*          = 'Z':  A is a band matrix with lower bandwidth KL and upper
*                  bandwidth KU.
*
*  KL      (input) INTEGER
*          The lower bandwidth of A.  Referenced only if TYPE = 'B',
*          'Q' or 'Z'.
*
*  KU      (input) INTEGER
*          The upper bandwidth of A.  Referenced only if TYPE = 'B',
*          'Q' or 'Z'.
*
*  CFROM   (input) DOUBLE PRECISION
*  CTO     (input) DOUBLE PRECISION
*          The matrix A is multiplied by CTO/CFROM. A(I,J) is computed
*          without over/underflow if the final result CTO*A(I,J)/CFROM
*          can be represented without over/underflow.  CFROM must be
*          nonzero.
*
*  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.
*
*  A       (input/output) DOUBLE PRECISION array, dimension (LDA,M)
*          The matrix to be multiplied by CTO/CFROM.  See TYPE for the
*          storage type.
*
*  LDA     (input) INTEGER
*          The leading dimension of the array A.  LDA >= max(1,M).
*
*  INFO    (output) INTEGER
*          0  - successful exit
*          <0 - if INFO = -i, the i-th argument had an illegal value.
*
*  =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ZERO, ONE
      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0 )
*     ..
*     .. Local Scalars ..
      LOGICAL            DONE
      INTEGER            I, ITYPE, J, K1, K2, K3, K4
      DOUBLE PRECISION   BIGNUM, CFROM1, CFROMC, CTO1, CTOC, MUL, SMLNUM