c LAMMPS 2001 - Molecular Dynamics Simulator c Sandia National Laboratories, www.cs.sandia.gov/~sjplimp/lammps.html c Steve Plimpton, sjplimp@sandia.gov c c Copyright (1998-2001) Sandia Corporation. Under the terms of Contract c DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains c certain rights in this software. This software is distributed under c the GNU General Public License. c c See the README file in the top-level LAMMPS directory. c ------------------------------------------------------------------------- c LAPACK routines used by optimization routines c ------------------------------------------------------------------------- c constant times a vector plus a vector. c uses unrolled loops for increments equal to one. c jack dongarra, linpack, 3/11/78. c modified 12/3/93, array(1) declarations changed to array(*) subroutine daxpy(n,da,dx,incx,dy,incy) implicit none double precision dx(*),dy(*),da integer i,incx,incy,ix,iy,m,mp1,n c if(n.le.0)return if (da .eq. 0.0d0) return if(incx.eq.1.and.incy.eq.1)go to 20 c c code for unequal increments or equal increments c not equal to 1 c ix = 1 iy = 1 if(incx.lt.0)ix = (-n+1)*incx + 1 if(incy.lt.0)iy = (-n+1)*incy + 1 do 10 i = 1,n dy(iy) = dy(iy) + da*dx(ix) ix = ix + incx iy = iy + incy 10 continue return c c code for both increments equal to 1 c c c clean-up loop c 20 m = mod(n,4) if( m .eq. 0 ) go to 40 do 30 i = 1,m dy(i) = dy(i) + da*dx(i) 30 continue if( n .lt. 4 ) return 40 mp1 = m + 1 do 50 i = mp1,n,4 dy(i) = dy(i) + da*dx(i) dy(i + 1) = dy(i + 1) + da*dx(i + 1) dy(i + 2) = dy(i + 2) + da*dx(i + 2) dy(i + 3) = dy(i + 3) + da*dx(i + 3) 50 continue return end c ------------------------------------------------------------------------- c copies a vector, x, to a vector, y. c uses unrolled loops for increments equal to one. c jack dongarra, linpack, 3/11/78. c modified 12/3/93, array(1) declarations changed to array(*) subroutine dcopy(n,dx,incx,dy,incy) implicit none double precision dx(*),dy(*) integer i,incx,incy,ix,iy,m,mp1,n c if(n.le.0)return if(incx.eq.1.and.incy.eq.1)go to 20 c c code for unequal increments or equal increments c not equal to 1 c ix = 1 iy = 1 if(incx.lt.0)ix = (-n+1)*incx + 1 if(incy.lt.0)iy = (-n+1)*incy + 1 do 10 i = 1,n dy(iy) = dx(ix) ix = ix + incx iy = iy + incy 10 continue return c c code for both increments equal to 1 c c c clean-up loop c 20 m = mod(n,7) if( m .eq. 0 ) go to 40 do 30 i = 1,m dy(i) = dx(i) 30 continue if( n .lt. 7 ) return 40 mp1 = m + 1 do 50 i = mp1,n,7 dy(i) = dx(i) dy(i + 1) = dx(i + 1) dy(i + 2) = dx(i + 2) dy(i + 3) = dx(i + 3) dy(i + 4) = dx(i + 4) dy(i + 5) = dx(i + 5) dy(i + 6) = dx(i + 6) 50 continue return end c ------------------------------------------------------------------------- c forms the dot product of two vectors. c uses unrolled loops for increments equal to one. c jack dongarra, linpack, 3/11/78. c modified 12/3/93, array(1) declarations changed to array(*) double precision function ddot(n,dx,incx,dy,incy) implicit none double precision dx(*),dy(*),dtemp integer i,incx,incy,ix,iy,m,mp1,n c ddot = 0.0d0 dtemp = 0.0d0 if(n.le.0)return if(incx.eq.1.and.incy.eq.1)go to 20 c c code for unequal increments or equal increments c not equal to 1 c ix = 1 iy = 1 if(incx.lt.0)ix = (-n+1)*incx + 1 if(incy.lt.0)iy = (-n+1)*incy + 1 do 10 i = 1,n dtemp = dtemp + dx(ix)*dy(iy) ix = ix + incx iy = iy + incy 10 continue ddot = dtemp return c c code for both increments equal to 1 c c c clean-up loop c 20 m = mod(n,5) if( m .eq. 0 ) go to 40 do 30 i = 1,m dtemp = dtemp + dx(i)*dy(i) 30 continue if( n .lt. 5 ) go to 60 40 mp1 = m + 1 do 50 i = mp1,n,5 dtemp = dtemp + dx(i)*dy(i) + dx(i + 1)*dy(i + 1) + * dx(i + 2)*dy(i + 2) + dx(i + 3)*dy(i + 3) + dx(i + 4)*dy(i + 4) 50 continue 60 ddot = dtemp return end c ------------------------------------------------------------------------- * DNRM2 returns the euclidean norm of a vector via the function * name, so that DNRM2 := sqrt( x'*x ) * -- This version written on 25-October-1982. * Modified on 14-October-1993 to inline the call to DLASSQ. * Sven Hammarling, Nag Ltd. DOUBLE PRECISION FUNCTION DNRM2 ( N, X, INCX ) implicit none * .. Scalar Arguments .. INTEGER INCX, N * .. Array Arguments .. DOUBLE PRECISION X( * ) * .. Parameters .. DOUBLE PRECISION ONE , ZERO PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) * .. Local Scalars .. INTEGER IX DOUBLE PRECISION ABSXI, NORM, SCALE, SSQ * .. Intrinsic Functions .. INTRINSIC ABS, SQRT * .. * .. Executable Statements .. IF( N.LT.1 .OR. INCX.LT.1 )THEN NORM = ZERO ELSE IF( N.EQ.1 )THEN NORM = ABS( X( 1 ) ) ELSE SCALE = ZERO SSQ = ONE * The following loop is equivalent to this call to the LAPACK * auxiliary routine: * CALL DLASSQ( N, X, INCX, SCALE, SSQ ) * DO 10, IX = 1, 1 + ( N - 1 )*INCX, INCX IF( X( IX ).NE.ZERO )THEN ABSXI = ABS( X( IX ) ) IF( SCALE.LT.ABSXI )THEN SSQ = ONE + SSQ*( SCALE/ABSXI )**2 SCALE = ABSXI ELSE SSQ = SSQ + ( ABSXI/SCALE )**2 END IF END IF 10 CONTINUE NORM = SCALE * SQRT( SSQ ) END IF * DNRM2 = NORM RETURN * * End of DNRM2. * END c ------------------------------------------------------------------------- c scales a vector by a constant. c uses unrolled loops for increment equal to one. c jack dongarra, linpack, 3/11/78. c modified 3/93 to return if incx .le. 0. c modified 12/3/93, array(1) declarations changed to array(*) subroutine dscal(n,da,dx,incx) implicit none double precision da,dx(*) integer i,incx,m,mp1,n,nincx c if( n.le.0 .or. incx.le.0 )return if(incx.eq.1)go to 20 c c code for increment not equal to 1 c nincx = n*incx do 10 i = 1,nincx,incx dx(i) = da*dx(i) 10 continue return c c code for increment equal to 1 c c c clean-up loop c 20 m = mod(n,5) if( m .eq. 0 ) go to 40 do 30 i = 1,m dx(i) = da*dx(i) 30 continue if( n .lt. 5 ) return 40 mp1 = m + 1 do 50 i = mp1,n,5 dx(i) = da*dx(i) dx(i + 1) = da*dx(i + 1) dx(i + 2) = da*dx(i + 2) dx(i + 3) = da*dx(i + 3) dx(i + 4) = da*dx(i + 4) 50 continue return end