lapack.f

分子动力学程序dynamo

*        Form  P * A
*
         IF( LSAME( PIVOT, 'V' ) ) THEN
            IF( LSAME( DIRECT, 'F' ) ) THEN
               DO 20 J = 1, M - 1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 10 I = 1, N
                        TEMP = A( J+1, I )
                        A( J+1, I ) = CTEMP*TEMP - STEMP*A( J, I )
                        A( J, I ) = STEMP*TEMP + CTEMP*A( J, I )
   10                CONTINUE
                  END IF
   20          CONTINUE
            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
               DO 40 J = M - 1, 1, -1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 30 I = 1, N
                        TEMP = A( J+1, I )
                        A( J+1, I ) = CTEMP*TEMP - STEMP*A( J, I )
                        A( J, I ) = STEMP*TEMP + CTEMP*A( J, I )
   30                CONTINUE
                  END IF
   40          CONTINUE
            END IF
         ELSE IF( LSAME( PIVOT, 'T' ) ) THEN
            IF( LSAME( DIRECT, 'F' ) ) THEN
               DO 60 J = 2, M
                  CTEMP = C( J-1 )
                  STEMP = S( J-1 )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 50 I = 1, N
                        TEMP = A( J, I )
                        A( J, I ) = CTEMP*TEMP - STEMP*A( 1, I )
                        A( 1, I ) = STEMP*TEMP + CTEMP*A( 1, I )
   50                CONTINUE
                  END IF
   60          CONTINUE
            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
               DO 80 J = M, 2, -1
                  CTEMP = C( J-1 )
                  STEMP = S( J-1 )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 70 I = 1, N
                        TEMP = A( J, I )
                        A( J, I ) = CTEMP*TEMP - STEMP*A( 1, I )
                        A( 1, I ) = STEMP*TEMP + CTEMP*A( 1, I )
   70                CONTINUE
                  END IF
   80          CONTINUE
            END IF
         ELSE IF( LSAME( PIVOT, 'B' ) ) THEN
            IF( LSAME( DIRECT, 'F' ) ) THEN
               DO 100 J = 1, M - 1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 90 I = 1, N
                        TEMP = A( J, I )
                        A( J, I ) = STEMP*A( M, I ) + CTEMP*TEMP
                        A( M, I ) = CTEMP*A( M, I ) - STEMP*TEMP
   90                CONTINUE
                  END IF
  100          CONTINUE
            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
               DO 120 J = M - 1, 1, -1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 110 I = 1, N
                        TEMP = A( J, I )
                        A( J, I ) = STEMP*A( M, I ) + CTEMP*TEMP
                        A( M, I ) = CTEMP*A( M, I ) - STEMP*TEMP
  110                CONTINUE
                  END IF
  120          CONTINUE
            END IF
         END IF
      ELSE IF( LSAME( SIDE, 'R' ) ) THEN
*
*        Form A * P'
*
         IF( LSAME( PIVOT, 'V' ) ) THEN
            IF( LSAME( DIRECT, 'F' ) ) THEN
               DO 140 J = 1, N - 1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 130 I = 1, M
                        TEMP = A( I, J+1 )
                        A( I, J+1 ) = CTEMP*TEMP - STEMP*A( I, J )
                        A( I, J ) = STEMP*TEMP + CTEMP*A( I, J )
  130                CONTINUE
                  END IF
  140          CONTINUE
            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
               DO 160 J = N - 1, 1, -1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 150 I = 1, M
                        TEMP = A( I, J+1 )
                        A( I, J+1 ) = CTEMP*TEMP - STEMP*A( I, J )
                        A( I, J ) = STEMP*TEMP + CTEMP*A( I, J )
  150                CONTINUE
                  END IF
  160          CONTINUE
            END IF
         ELSE IF( LSAME( PIVOT, 'T' ) ) THEN
            IF( LSAME( DIRECT, 'F' ) ) THEN
               DO 180 J = 2, N
                  CTEMP = C( J-1 )
                  STEMP = S( J-1 )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 170 I = 1, M
                        TEMP = A( I, J )
                        A( I, J ) = CTEMP*TEMP - STEMP*A( I, 1 )
                        A( I, 1 ) = STEMP*TEMP + CTEMP*A( I, 1 )
  170                CONTINUE
                  END IF
  180          CONTINUE
            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
               DO 200 J = N, 2, -1
                  CTEMP = C( J-1 )
                  STEMP = S( J-1 )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 190 I = 1, M
                        TEMP = A( I, J )
                        A( I, J ) = CTEMP*TEMP - STEMP*A( I, 1 )
                        A( I, 1 ) = STEMP*TEMP + CTEMP*A( I, 1 )
  190                CONTINUE
                  END IF
  200          CONTINUE
            END IF
         ELSE IF( LSAME( PIVOT, 'B' ) ) THEN
            IF( LSAME( DIRECT, 'F' ) ) THEN
               DO 220 J = 1, N - 1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 210 I = 1, M
                        TEMP = A( I, J )
                        A( I, J ) = STEMP*A( I, N ) + CTEMP*TEMP
                        A( I, N ) = CTEMP*A( I, N ) - STEMP*TEMP
  210                CONTINUE
                  END IF
  220          CONTINUE
            ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
               DO 240 J = N - 1, 1, -1
                  CTEMP = C( J )
                  STEMP = S( J )
                  IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
                     DO 230 I = 1, M
                        TEMP = A( I, J )
                        A( I, J ) = STEMP*A( I, N ) + CTEMP*TEMP
                        A( I, N ) = CTEMP*A( I, N ) - STEMP*TEMP
  230                CONTINUE
                  END IF
  240          CONTINUE
            END IF
         END IF
      END IF
*
      RETURN
*
*     End of DLASR
*
      END
      SUBROUTINE DLASRT( ID, N, D, INFO )
*
*  -- LAPACK 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 ..
      CHARACTER          ID
      INTEGER            INFO, N
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   D( * )
*     ..
*
*  Purpose
*  =======
*
*  Sort the numbers in D in increasing order (if ID = 'I') or
*  in decreasing order (if ID = 'D' ).
*
*  Use Quick Sort, reverting to Insertion sort on arrays of
*  size <= 20. Dimension of STACK limits N to about 2**32.
*
*  Arguments
*  =========
*
*  ID      (input) CHARACTER*1
*          = 'I': sort D in increasing order;
*          = 'D': sort D in decreasing order.
*
*  N       (input) INTEGER
*          The length of the array D.
*
*  D       (input/output) DOUBLE PRECISION array, dimension (N)
*          On entry, the array to be sorted.
*          On exit, D has been sorted into increasing order
*          (D(1) <= ... <= D(N) ) or into decreasing order
*          (D(1) >= ... >= D(N) ), depending on ID.
*
*  INFO    (output) INTEGER
*          = 0:  successful exit
*          < 0:  if INFO = -i, the i-th argument had an illegal value
*
*  =====================================================================
*
*     .. Parameters ..
      INTEGER            SELECT
      PARAMETER          ( SELECT = 20 )
*     ..
*     .. Local Scalars ..
      INTEGER            DIR, ENDD, I, J, START, STKPNT
      DOUBLE PRECISION   D1, D2, D3, DMNMX, TMP
*     ..
*     .. Local Arrays ..
      INTEGER            STACK( 2, 32 )
*     ..
*     .. External Functions ..
      LOGICAL            LSAME
      EXTERNAL           LSAME
*     ..
*     .. External Subroutines ..
      EXTERNAL           XERBLA
*     ..
*     .. Executable Statements ..
*
*     Test the input paramters.
*
      INFO = 0
      DIR = -1
      IF( LSAME( ID, 'D' ) ) THEN
         DIR = 0
      ELSE IF( LSAME( ID, 'I' ) ) THEN
         DIR = 1
      END IF
      IF( DIR.EQ.-1 ) THEN
         INFO = -1
      ELSE IF( N.LT.0 ) THEN
         INFO = -2
      END IF
      IF( INFO.NE.0 ) THEN
         CALL XERBLA( 'DLASRT', -INFO )
         RETURN
      END IF
*
*     Quick return if possible
*
      IF( N.LE.1 )
     $   RETURN
*
      STKPNT = 1
      STACK( 1, 1 ) = 1
      STACK( 2, 1 ) = N
   10 CONTINUE
      START = STACK( 1, STKPNT )
      ENDD = STACK( 2, STKPNT )
      STKPNT = STKPNT - 1
      IF( ENDD-START.LE.SELECT .AND. ENDD-START.GT.0 ) THEN
*
*        Do Insertion sort on D( START:ENDD )
*
         IF( DIR.EQ.0 ) THEN
*
*           Sort into decreasing order
*
            DO 30 I = START + 1, ENDD
               DO 20 J = I, START + 1, -1
                  IF( D( J ).GT.D( J-1 ) ) THEN
                     DMNMX = D( J )
                     D( J ) = D( J-1 )
                     D( J-1 ) = DMNMX
                  ELSE
                     GO TO 30
                  END IF
   20          CONTINUE
   30       CONTINUE
*
         ELSE
*
*           Sort into increasing order
*
            DO 50 I = START + 1, ENDD
               DO 40 J = I, START + 1, -1
                  IF( D( J ).LT.D( J-1 ) ) THEN
                     DMNMX = D( J )
                     D( J ) = D( J-1 )
                     D( J-1 ) = DMNMX
                  ELSE
                     GO TO 50
                  END IF
   40          CONTINUE
   50       CONTINUE
*
         END IF
*
      ELSE IF( ENDD-START.GT.SELECT ) THEN
*
*        Partition D( START:ENDD ) and stack parts, largest one first
*
*        Choose partition entry as median of 3
*
         D1 = D( START )
         D2 = D( ENDD )
         I = ( START+ENDD ) / 2
         D3 = D( I )
         IF( D1.LT.D2 ) THEN
            IF( D3.LT.D1 ) THEN
               DMNMX = D1
            ELSE IF( D3.LT.D2 ) THEN
               DMNMX = D3
            ELSE
               DMNMX = D2
            END IF
         ELSE
            IF( D3.LT.D2 ) THEN
               DMNMX = D2
            ELSE IF( D3.LT.D1 ) THEN
               DMNMX = D3
            ELSE
               DMNMX = D1
            END IF
         END IF
*
         IF( DIR.EQ.0 ) THEN
*
*           Sort into decreasing order
*
            I = START - 1
            J = ENDD + 1
   60       CONTINUE
   70       CONTINUE
            J = J - 1
            IF( D( J ).LT.DMNMX )
     $         GO TO 70
   80       CONTINUE
            I = I + 1
            IF( D( I ).GT.DMNMX )
     $         GO TO 80
            IF( I.LT.J ) THEN
               TMP = D( I )
               D( I ) = D( J )
               D( J ) = TMP
               GO TO 60
            END IF
            IF( J-START.GT.ENDD-J-1 ) THEN
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = START
               STACK( 2, STKPNT ) = J
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = J + 1
               STACK( 2, STKPNT ) = ENDD
            ELSE
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = J + 1
               STACK( 2, STKPNT ) = ENDD
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = START
               STACK( 2, STKPNT ) = J
            END IF
         ELSE
*
*           Sort into increasing order
*
            I = START - 1
            J = ENDD + 1
   90       CONTINUE
  100       CONTINUE
            J = J - 1
            IF( D( J ).GT.DMNMX )
     $         GO TO 100
  110       CONTINUE
            I = I + 1
            IF( D( I ).LT.DMNMX )
     $         GO TO 110
            IF( I.LT.J ) THEN
               TMP = D( I )
               D( I ) = D( J )
               D( J ) = TMP
               GO TO 90
            END IF
            IF( J-START.GT.ENDD-J-1 ) THEN
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = START
               STACK( 2, STKPNT ) = J
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = J + 1
               STACK( 2, STKPNT ) = ENDD
            ELSE
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = J + 1
               STACK( 2, STKPNT ) = ENDD
               STKPNT = STKPNT + 1
               STACK( 1, STKPNT ) = START
               STACK( 2, STKPNT ) = J
            END IF
         END IF
      END IF
      IF( STKPNT.GT.0 )
     $   GO TO 10
      RETURN
*
*     End of DLASRT
*
      END
      SUBROUTINE DLASSQ( N, X, INCX, SCALE, SUMSQ )
*
*  -- 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 ..
      INTEGER            INCX, N
      DOUBLE PRECISION   SCALE, SUMSQ
*     ..
*     .. Array Arguments ..
      DOUBLE PRECISION   X( * )
*     ..
*
*  Purpose
*  =======
*
*  DLASSQ  returns the values  scl  and  smsq  such that
*
*     ( scl**2 )*smsq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq,
*
*  where  x( i ) = X( 1 + ( i - 1 )*INCX ). The value of  sumsq  is
*  assumed to be non-negative and  scl  returns the value
*
*     scl = max( scale, abs( x( i ) ) ).
*
*  scale and sumsq must be supplied in SCALE and SUMSQ and
*  scl and smsq are overwritten on SCALE and SUMSQ respectively.
*
*  The routine makes only one pass through the vector x.
*
*  Arguments
*  =========
*
*  N       (input) INTEGER
*