pdsteqr.f

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

*     .. Executable Statements ..
*
      PDLAMC3 = A + B
*
      RETURN
*
*     End of DLAMC3
*
      END
*
************************************************************************
*
      SUBROUTINE PDLAMC4( EMIN, START, BASE )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      INTEGER            BASE, EMIN
      DOUBLE PRECISION   START
*     ..
*
*  Purpose
*  =======
*
*  DLAMC4 is a service routine for DLAMC2.
*
*  Arguments
*  =========
*
*  EMIN    (output) EMIN
*          The minimum exponent before (gradual) underflow, computed by
*          setting A = START and dividing by BASE until the previous A
*          can not be recovered.
*
*  START   (input) DOUBLE PRECISION
*          The starting point for determining EMIN.
*
*  BASE    (input) INTEGER
*          The base of the machine.
*
* =====================================================================
*
*     .. Local Scalars ..
      INTEGER            I
      DOUBLE PRECISION   A, B1, B2, C1, C2, D1, D2, ONE, RBASE, ZERO
*     ..
*     .. External Functions ..
      DOUBLE PRECISION   PDLAMC3
      EXTERNAL           PDLAMC3
*     ..
*     .. Executable Statements ..
*
      A = START
      ONE = 1
      RBASE = ONE / BASE
      ZERO = 0
      EMIN = 1
      B1 = PDLAMC3( A*RBASE, ZERO )
      C1 = A
      C2 = A
      D1 = A
      D2 = A
*+    WHILE( ( C1.EQ.A ).AND.( C2.EQ.A ).AND.
*    $       ( D1.EQ.A ).AND.( D2.EQ.A )      )LOOP
   10 CONTINUE
      IF( ( C1.EQ.A ) .AND. ( C2.EQ.A ) .AND. ( D1.EQ.A ) .AND.
     $    ( D2.EQ.A ) ) THEN
         EMIN = EMIN - 1
         A = B1
         B1 = PDLAMC3( A / BASE, ZERO )
         C1 = PDLAMC3( B1*BASE, ZERO )
         D1 = ZERO
         DO 20 I = 1, BASE
            D1 = D1 + B1
   20    CONTINUE
         B2 = PDLAMC3( A*RBASE, ZERO )
         C2 = PDLAMC3( B2 / RBASE, ZERO )
         D2 = ZERO
         DO 30 I = 1, BASE
            D2 = D2 + B2
   30    CONTINUE
         GO TO 10
      END IF
*+    END WHILE
*
      RETURN
*
*     End of DLAMC4
*
      END
*
************************************************************************
*
      SUBROUTINE PDLAMC5( BETA, P, EMIN, IEEE, EMAX, RMAX )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
*     Courant Institute, Argonne National Lab, and Rice University
*     October 31, 1992
*
*     .. Scalar Arguments ..
      LOGICAL            IEEE
      INTEGER            BETA, EMAX, EMIN, P
      DOUBLE PRECISION   RMAX
*     ..
*
*  Purpose
*  =======
*
*  DLAMC5 attempts to compute RMAX, the largest machine floating-point
*  number, without overflow.  It assumes that EMAX + abs(EMIN) sum
*  approximately to a power of 2.  It will fail on machines where this
*  assumption does not hold, for example, the Cyber 205 (EMIN = -28625,
*  EMAX = 28718).  It will also fail if the value supplied for EMIN is
*  too large (i.e. too close to zero), probably with overflow.
*
*  Arguments
*  =========
*
*  BETA    (input) INTEGER
*          The base of floating-point arithmetic.
*
*  P       (input) INTEGER
*          The number of base BETA digits in the mantissa of a
*          floating-point value.
*
*  EMIN    (input) INTEGER
*          The minimum exponent before (gradual) underflow.
*
*  IEEE    (input) LOGICAL
*          A logical flag specifying whether or not the arithmetic
*          system is thought to comply with the IEEE standard.
*
*  EMAX    (output) INTEGER
*          The largest exponent before overflow
*
*  RMAX    (output) DOUBLE PRECISION
*          The largest machine floating-point number.
*
* =====================================================================
*
*     .. Parameters ..
      DOUBLE PRECISION   ZERO, ONE
      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0 )
*     ..
*     .. Local Scalars ..
      INTEGER            EXBITS, EXPSUM, I, LEXP, NBITS, TRY, UEXP
      DOUBLE PRECISION   OLDY, RECBAS, Y, Z
*     ..
*     .. External Functions ..
      DOUBLE PRECISION   PDLAMC3
      EXTERNAL           PDLAMC3
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          MOD
*     ..
*     .. Executable Statements ..
*
*     First compute LEXP and UEXP, two powers of 2 that bound
*     abs(EMIN). We then assume that EMAX + abs(EMIN) will sum
*     approximately to the bound that is closest to abs(EMIN).
*     (EMAX is the exponent of the required number RMAX).
*
      LEXP = 1
      EXBITS = 1
   10 CONTINUE
      TRY = LEXP*2
      IF( TRY.LE.( -EMIN ) ) THEN
         LEXP = TRY
         EXBITS = EXBITS + 1
         GO TO 10
      END IF
      IF( LEXP.EQ.-EMIN ) THEN
         UEXP = LEXP
      ELSE
         UEXP = TRY
         EXBITS = EXBITS + 1
      END IF
*
*     Now -LEXP is less than or equal to EMIN, and -UEXP is greater
*     than or equal to EMIN. EXBITS is the number of bits needed to
*     store the exponent.
*
      IF( ( UEXP+EMIN ).GT.( -LEXP-EMIN ) ) THEN
         EXPSUM = 2*LEXP
      ELSE
         EXPSUM = 2*UEXP
      END IF
*
*     EXPSUM is the exponent range, approximately equal to
*     EMAX - EMIN + 1 .
*
      EMAX = EXPSUM + EMIN - 1
      NBITS = 1 + EXBITS + P
*
*     NBITS is the total number of bits needed to store a
*     floating-point number.
*
      IF( ( MOD( NBITS, 2 ).EQ.1 ) .AND. ( BETA.EQ.2 ) ) THEN
*
*        Either there are an odd number of bits used to store a
*        floating-point number, which is unlikely, or some bits are
*        not used in the representation of numbers, which is possible,
*        (e.g. Cray machines) or the mantissa has an implicit bit,
*        (e.g. IEEE machines, Dec Vax machines), which is perhaps the
*        most likely. We have to assume the last alternative.
*        If this is true, then we need to reduce EMAX by one because
*        there must be some way of representing zero in an implicit-bit
*        system. On machines like Cray, we are reducing EMAX by one
*        unnecessarily.
*
         EMAX = EMAX - 1
      END IF
*
      IF( IEEE ) THEN
*
*        Assume we are on an IEEE machine which reserves one exponent
*        for infinity and NaN.
*
         EMAX = EMAX - 1
      END IF
*
*     Now create RMAX, the largest machine number, which should
*     be equal to (1.0 - BETA**(-P)) * BETA**EMAX .
*
*     First compute 1.0 - BETA**(-P), being careful that the
*     result is less than 1.0 .
*
      RECBAS = ONE / BETA
      Z = BETA - ONE
      Y = ZERO
      DO 20 I = 1, P
         Z = Z*RECBAS
         IF( Y.LT.ONE )
     $      OLDY = Y
         Y = PDLAMC3( Y, Z )
   20 CONTINUE
      IF( Y.GE.ONE )
     $   Y = OLDY
*
*     Now multiply by BETA**EMAX to get RMAX.
*
      DO 30 I = 1, EMAX
         Y = PDLAMC3( Y*BETA, ZERO )
   30 CONTINUE
*
      RMAX = Y
      RETURN
*
*     End of DLAMC5
*
      END
      DOUBLE PRECISION FUNCTION PDLANST( NORM, N, D, E )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     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            PLSAME
      EXTERNAL           PLSAME
*     ..
*     .. External Subroutines ..
      EXTERNAL           PDLASSQ
*     ..
*     .. Intrinsic Functions ..
      INTRINSIC          ABS, MAX, SQRT
*     ..
*     .. Executable Statements ..
*
      IF( N.LE.0 ) THEN
         ANORM = ZERO
      ELSE IF( PLSAME( 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( PLSAME( NORM, 'O' ) .OR. NORM.EQ.'1' .OR.
     $         PLSAME( 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( ( PLSAME( NORM, 'F' ) ) .OR. ( PLSAME( NORM, 'E'))) THEN
*
*        Find normF(A).
*
         SCALE = ZERO
         SUM = ONE
         IF( N.GT.1 ) THEN
            CALL PDLASSQ( N-1, E, 1, SCALE, SUM )
            SUM = 2*SUM
         END IF
         CALL PDLASSQ( N, D, 1, SCALE, SUM )
         ANORM = SCALE*SQRT( SUM )
      END IF
*
      PDLANST = ANORM
      RETURN
*
*     End of DLANST
*
      END
      DOUBLE PRECISION FUNCTION PDLAPY2( X, Y )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     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
         PDLAPY2 = W
      ELSE
         PDLAPY2 = W*SQRT( ONE+( Z / W )**2 )
      END IF
      RETURN
*
*     End of DLAPY2
*
      END
      SUBROUTINE PDLARTG( F, G, CS, SN, R )
*
*  -- LAPACK auxiliary routine (version 3.0) --
*     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