Loading cmake/CMakeLists.txt +1 −1 Original line number Diff line number Diff line Loading @@ -203,7 +203,7 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) find_package(LAPACK) if(NOT LAPACK_FOUND) enable_language(Fortran) file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f) file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.[fF]) add_library(linalg STATIC ${LAPACK_SOURCES}) set(LAPACK_LIBRARIES linalg) endif() Loading lib/linalg/dasum.f +31 −11 Original line number Diff line number Diff line Loading @@ -26,6 +26,26 @@ *> DASUM takes the sum of the absolute values. *> \endverbatim * * Arguments: * ========== * *> \param[in] N *> \verbatim *> N is INTEGER *> number of elements in input vector(s) *> \endverbatim *> *> \param[in] DX *> \verbatim *> DX is DOUBLE PRECISION array, dimension ( 1 + ( N - 1 )*abs( INCX ) ) *> \endverbatim *> *> \param[in] INCX *> \verbatim *> INCX is INTEGER *> storage spacing between elements of DX *> \endverbatim * * Authors: * ======== * Loading @@ -34,7 +54,7 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * *> \date November 2011 *> \date December 2016 * *> \ingroup double_blas_level1 * Loading @@ -51,10 +71,10 @@ * ===================================================================== DOUBLE PRECISION FUNCTION DASUM(N,DX,INCX) * * -- Reference BLAS level1 routine (version 3.4.0) -- * -- Reference BLAS level1 routine (version 3.7.0) -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- * November 2011 * December 2016 * * .. Scalar Arguments .. INTEGER INCX,N Loading lib/linalg/daxpy.f +48 −11 Original line number Diff line number Diff line Loading @@ -28,6 +28,43 @@ *> uses unrolled loops for increments equal to one. *> \endverbatim * * Arguments: * ========== * *> \param[in] N *> \verbatim *> N is INTEGER *> number of elements in input vector(s) *> \endverbatim *> *> \param[in] DA *> \verbatim *> DA is DOUBLE PRECISION *> On entry, DA specifies the scalar alpha. *> \endverbatim *> *> \param[in] DX *> \verbatim *> DX is DOUBLE PRECISION array, dimension ( 1 + ( N - 1 )*abs( INCX ) ) *> \endverbatim *> *> \param[in] INCX *> \verbatim *> INCX is INTEGER *> storage spacing between elements of DX *> \endverbatim *> *> \param[in,out] DY *> \verbatim *> DY is DOUBLE PRECISION array, dimension ( 1 + ( N - 1 )*abs( INCY ) ) *> \endverbatim *> *> \param[in] INCY *> \verbatim *> INCY is INTEGER *> storage spacing between elements of DY *> \endverbatim * * Authors: * ======== * Loading @@ -36,7 +73,7 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * *> \date November 2011 *> \date December 2016 * *> \ingroup double_blas_level1 * Loading @@ -52,10 +89,10 @@ * ===================================================================== SUBROUTINE DAXPY(N,DA,DX,INCX,DY,INCY) * * -- Reference BLAS level1 routine (version 3.4.0) -- * -- Reference BLAS level1 routine (version 3.7.0) -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- * November 2011 * December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION DA Loading lib/linalg/dbdsqr.f +48 −31 Original line number Diff line number Diff line Loading @@ -212,6 +212,17 @@ *> algorithm through its inner loop. The algorithms stops *> (and so fails to converge) if the number of passes *> through the inner loop exceeds MAXITR*N**2. *> *> \endverbatim * *> \par Note: * =========== *> *> \verbatim *> Bug report from Cezary Dendek. *> On March 23rd 2017, the INTEGER variable MAXIT = MAXITR*N**2 is *> removed since it can overflow pretty easily (for N larger or equal *> than 18,919). We instead use MAXITDIVN = MAXITR*N. *> \endverbatim * * Authors: Loading @@ -222,7 +233,7 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * *> \date November 2011 *> \date June 2017 * *> \ingroup auxOTHERcomputational * Loading @@ -230,10 +241,10 @@ SUBROUTINE DBDSQR( UPLO, N, NCVT, NRU, NCC, D, E, VT, LDVT, U, $ LDU, C, LDC, WORK, INFO ) * * -- LAPACK computational routine (version 3.4.0) -- * -- LAPACK computational routine (version 3.7.1) -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- * November 2011 * June 2017 * * .. Scalar Arguments .. CHARACTER UPLO Loading Loading @@ -266,8 +277,8 @@ * .. * .. Local Scalars .. LOGICAL LOWER, ROTATE INTEGER I, IDIR, ISUB, ITER, J, LL, LLL, M, MAXIT, NM1, $ NM12, NM13, OLDLL, OLDM INTEGER I, IDIR, ISUB, ITER, ITERDIVN, J, LL, LLL, M, $ MAXITDIVN, NM1, NM12, NM13, OLDLL, OLDM DOUBLE PRECISION ABSE, ABSS, COSL, COSR, CS, EPS, F, G, H, MU, $ OLDCS, OLDSN, R, SHIFT, SIGMN, SIGMX, SINL, $ SINR, SLL, SMAX, SMIN, SMINL, SMINOA, Loading Loading @@ -400,20 +411,21 @@ 40 CONTINUE 50 CONTINUE SMINOA = SMINOA / SQRT( DBLE( N ) ) THRESH = MAX( TOL*SMINOA, MAXITR*N*N*UNFL ) THRESH = MAX( TOL*SMINOA, MAXITR*(N*(N*UNFL)) ) ELSE * * Absolute accuracy desired * THRESH = MAX( ABS( TOL )*SMAX, MAXITR*N*N*UNFL ) THRESH = MAX( ABS( TOL )*SMAX, MAXITR*(N*(N*UNFL)) ) END IF * * Prepare for main iteration loop for the singular values * (MAXIT is the maximum number of passes through the inner * loop permitted before nonconvergence signalled.) * MAXIT = MAXITR*N*N ITER = 0 MAXITDIVN = MAXITR*N ITERDIVN = 0 ITER = -1 OLDLL = -1 OLDM = -1 * Loading @@ -429,8 +441,13 @@ * IF( M.LE.1 ) $ GO TO 160 IF( ITER.GT.MAXIT ) * IF( ITER.GE.N ) THEN ITER = ITER - N ITERDIVN = ITERDIVN + 1 IF( ITERDIVN.GE.MAXITDIVN ) $ GO TO 200 END IF * * Find diagonal block of matrix to work on * Loading lib/linalg/dcabs1.f +20 −12 Original line number Diff line number Diff line Loading @@ -21,7 +21,15 @@ *> *> \verbatim *> *> DCABS1 computes absolute value of a double complex number *> DCABS1 computes |Re(.)| + |Im(.)| of a double complex number *> \endverbatim * * Arguments: * ========== * *> \param[in] Z *> \verbatim *> Z is COMPLEX*16 *> \endverbatim * * Authors: Loading @@ -32,17 +40,17 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * *> \date November 2011 *> \date December 2016 * *> \ingroup double_blas_level1 * * ===================================================================== DOUBLE PRECISION FUNCTION DCABS1(Z) * * -- Reference BLAS level1 routine (version 3.4.0) -- * -- Reference BLAS level1 routine (version 3.7.0) -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- * November 2011 * December 2016 * * .. Scalar Arguments .. COMPLEX*16 Z Loading Loading
cmake/CMakeLists.txt +1 −1 Original line number Diff line number Diff line Loading @@ -203,7 +203,7 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) find_package(LAPACK) if(NOT LAPACK_FOUND) enable_language(Fortran) file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f) file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.[fF]) add_library(linalg STATIC ${LAPACK_SOURCES}) set(LAPACK_LIBRARIES linalg) endif() Loading
lib/linalg/dasum.f +31 −11 Original line number Diff line number Diff line Loading @@ -26,6 +26,26 @@ *> DASUM takes the sum of the absolute values. *> \endverbatim * * Arguments: * ========== * *> \param[in] N *> \verbatim *> N is INTEGER *> number of elements in input vector(s) *> \endverbatim *> *> \param[in] DX *> \verbatim *> DX is DOUBLE PRECISION array, dimension ( 1 + ( N - 1 )*abs( INCX ) ) *> \endverbatim *> *> \param[in] INCX *> \verbatim *> INCX is INTEGER *> storage spacing between elements of DX *> \endverbatim * * Authors: * ======== * Loading @@ -34,7 +54,7 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * *> \date November 2011 *> \date December 2016 * *> \ingroup double_blas_level1 * Loading @@ -51,10 +71,10 @@ * ===================================================================== DOUBLE PRECISION FUNCTION DASUM(N,DX,INCX) * * -- Reference BLAS level1 routine (version 3.4.0) -- * -- Reference BLAS level1 routine (version 3.7.0) -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- * November 2011 * December 2016 * * .. Scalar Arguments .. INTEGER INCX,N Loading
lib/linalg/daxpy.f +48 −11 Original line number Diff line number Diff line Loading @@ -28,6 +28,43 @@ *> uses unrolled loops for increments equal to one. *> \endverbatim * * Arguments: * ========== * *> \param[in] N *> \verbatim *> N is INTEGER *> number of elements in input vector(s) *> \endverbatim *> *> \param[in] DA *> \verbatim *> DA is DOUBLE PRECISION *> On entry, DA specifies the scalar alpha. *> \endverbatim *> *> \param[in] DX *> \verbatim *> DX is DOUBLE PRECISION array, dimension ( 1 + ( N - 1 )*abs( INCX ) ) *> \endverbatim *> *> \param[in] INCX *> \verbatim *> INCX is INTEGER *> storage spacing between elements of DX *> \endverbatim *> *> \param[in,out] DY *> \verbatim *> DY is DOUBLE PRECISION array, dimension ( 1 + ( N - 1 )*abs( INCY ) ) *> \endverbatim *> *> \param[in] INCY *> \verbatim *> INCY is INTEGER *> storage spacing between elements of DY *> \endverbatim * * Authors: * ======== * Loading @@ -36,7 +73,7 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * *> \date November 2011 *> \date December 2016 * *> \ingroup double_blas_level1 * Loading @@ -52,10 +89,10 @@ * ===================================================================== SUBROUTINE DAXPY(N,DA,DX,INCX,DY,INCY) * * -- Reference BLAS level1 routine (version 3.4.0) -- * -- Reference BLAS level1 routine (version 3.7.0) -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- * November 2011 * December 2016 * * .. Scalar Arguments .. DOUBLE PRECISION DA Loading
lib/linalg/dbdsqr.f +48 −31 Original line number Diff line number Diff line Loading @@ -212,6 +212,17 @@ *> algorithm through its inner loop. The algorithms stops *> (and so fails to converge) if the number of passes *> through the inner loop exceeds MAXITR*N**2. *> *> \endverbatim * *> \par Note: * =========== *> *> \verbatim *> Bug report from Cezary Dendek. *> On March 23rd 2017, the INTEGER variable MAXIT = MAXITR*N**2 is *> removed since it can overflow pretty easily (for N larger or equal *> than 18,919). We instead use MAXITDIVN = MAXITR*N. *> \endverbatim * * Authors: Loading @@ -222,7 +233,7 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * *> \date November 2011 *> \date June 2017 * *> \ingroup auxOTHERcomputational * Loading @@ -230,10 +241,10 @@ SUBROUTINE DBDSQR( UPLO, N, NCVT, NRU, NCC, D, E, VT, LDVT, U, $ LDU, C, LDC, WORK, INFO ) * * -- LAPACK computational routine (version 3.4.0) -- * -- LAPACK computational routine (version 3.7.1) -- * -- LAPACK is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- * November 2011 * June 2017 * * .. Scalar Arguments .. CHARACTER UPLO Loading Loading @@ -266,8 +277,8 @@ * .. * .. Local Scalars .. LOGICAL LOWER, ROTATE INTEGER I, IDIR, ISUB, ITER, J, LL, LLL, M, MAXIT, NM1, $ NM12, NM13, OLDLL, OLDM INTEGER I, IDIR, ISUB, ITER, ITERDIVN, J, LL, LLL, M, $ MAXITDIVN, NM1, NM12, NM13, OLDLL, OLDM DOUBLE PRECISION ABSE, ABSS, COSL, COSR, CS, EPS, F, G, H, MU, $ OLDCS, OLDSN, R, SHIFT, SIGMN, SIGMX, SINL, $ SINR, SLL, SMAX, SMIN, SMINL, SMINOA, Loading Loading @@ -400,20 +411,21 @@ 40 CONTINUE 50 CONTINUE SMINOA = SMINOA / SQRT( DBLE( N ) ) THRESH = MAX( TOL*SMINOA, MAXITR*N*N*UNFL ) THRESH = MAX( TOL*SMINOA, MAXITR*(N*(N*UNFL)) ) ELSE * * Absolute accuracy desired * THRESH = MAX( ABS( TOL )*SMAX, MAXITR*N*N*UNFL ) THRESH = MAX( ABS( TOL )*SMAX, MAXITR*(N*(N*UNFL)) ) END IF * * Prepare for main iteration loop for the singular values * (MAXIT is the maximum number of passes through the inner * loop permitted before nonconvergence signalled.) * MAXIT = MAXITR*N*N ITER = 0 MAXITDIVN = MAXITR*N ITERDIVN = 0 ITER = -1 OLDLL = -1 OLDM = -1 * Loading @@ -429,8 +441,13 @@ * IF( M.LE.1 ) $ GO TO 160 IF( ITER.GT.MAXIT ) * IF( ITER.GE.N ) THEN ITER = ITER - N ITERDIVN = ITERDIVN + 1 IF( ITERDIVN.GE.MAXITDIVN ) $ GO TO 200 END IF * * Find diagonal block of matrix to work on * Loading
lib/linalg/dcabs1.f +20 −12 Original line number Diff line number Diff line Loading @@ -21,7 +21,15 @@ *> *> \verbatim *> *> DCABS1 computes absolute value of a double complex number *> DCABS1 computes |Re(.)| + |Im(.)| of a double complex number *> \endverbatim * * Arguments: * ========== * *> \param[in] Z *> \verbatim *> Z is COMPLEX*16 *> \endverbatim * * Authors: Loading @@ -32,17 +40,17 @@ *> \author Univ. of Colorado Denver *> \author NAG Ltd. * *> \date November 2011 *> \date December 2016 * *> \ingroup double_blas_level1 * * ===================================================================== DOUBLE PRECISION FUNCTION DCABS1(Z) * * -- Reference BLAS level1 routine (version 3.4.0) -- * -- Reference BLAS level1 routine (version 3.7.0) -- * -- Reference BLAS is a software package provided by Univ. of Tennessee, -- * -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..-- * November 2011 * December 2016 * * .. Scalar Arguments .. COMPLEX*16 Z Loading
