diff --git a/configure.ac b/configure.ac index b7bffe7..52bfdac 100644 --- a/configure.ac +++ b/configure.ac @@ -106,6 +106,52 @@ AC_CHECK_LIB([pthread], [pthread_create]) # CFLAGS="${CFLAGS} ${OPENMP_CFLAGS}" #fi +# CHAMELEON +AC_ARG_WITH(chameleon, + AS_HELP_STRING([--without-chameleon], + [Do not use Chameleon. Default: auto-detect]), [ +case "$with_chameleon" in + no) + : ;; + yes) + PKG_CHECK_MODULES([LIBCHAMELEON],[chameleon >= 1.0.0], + [PKG_CFLAGS="$PKG_CFLAGS $LIBCHAMELEON_CFLAGS" + PKG_LIBS="$PKG_LIBS $LIBCHAMELEON_LIBS"] + ,[ + + ## something went wrong. + ## try to find the package without pkg-config + + ## check that the library is actually new enough. + ## by testing for a 1.0.0+ function which we use + AC_CHECK_LIB(chameleon,CHAMELEON_finalize,[LIBCHAMELEON_LIBS="-lchameleon"]) + ]) + AH_TEMPLATE(HAVE_CHAMELEON,[Chameleon support is available]) + ;; + *) + if test ! -d "$withval" ; then + AC_MSG_ERROR([--with-chameleon path does not point to a directory]) + fi + LIBCHAMELEON_LIBS="-L$with_chameleon/lib -lchameleon -lchameleon_starpu -lhqr -lcoreblas" + LIBCHAMELEON_CFLAGS="-I$with_chameleon/include $CFLAGS" + LIBCHAMELEON_CPPFLAGS="-I$with_chameleon/include $CPPFLAGS" + esac +]) + +if test "x$LIBCHAMELEON_LIBS" != "x" ; then + LIBS="$LIBS $LIBCHAMELEON_LIBS" + CFLAGS="$CFLAGS $LIBCHAMELEON_CFLAGS" + CPPFLAGS="$CPPFLAGS $LIBCHAMELEON_CPPFLAGS" + AC_CHECK_HEADERS([chameleon.h], [], [AC_MSG_ERROR("chamelon.h not found")]) + AC_DEFINE_UNQUOTED([HAVE_CHAMELEON],1,[CHAMELEON support is available]) +fi + +#AS_IF([test "x$with_chameleon" != "xno"], [ +#]) + +AC_MSG_NOTICE([CHAMELEON library support: ${with_CHAMELEON:=auto} ${LIBCHAMELEON_PATH} ${LIBCHAMELEON_LIBS}]) + + # TREXIO AC_ARG_WITH(trexio, [AS_HELP_STRING([--without-trexio],[disable support for TREXIO])], @@ -281,6 +327,7 @@ FC..............: ${FC} FCLAGS..........: ${FCFLAGS} LDFLAGS:........: ${LDFLAGS} LIBS............: ${LIBS} +USE CHAMELEON...: ${with_chameleon} Package features: ${ARGS} diff --git a/org/qmckl_blas.org b/org/qmckl_blas.org index a424082..d3fd275 100644 --- a/org/qmckl_blas.org +++ b/org/qmckl_blas.org @@ -443,8 +443,7 @@ subroutine adjugate4(a,LDA,B,LDB,na,det_l) double precision :: C(4,4) - call cofactor4(A,LDA,B,4_8,na,det_l) - + call cofactor4(A,LDA,C,4_8,na,det_l) B(1,1) = C(1,1) B(1,2) = C(2,1) B(1,3) = C(3,1) diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index 12cebf0..90b8c3e 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -1828,7 +1828,7 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, & res = qmckl_adjugate(context, & alpha_num, matA, LDA, & - det_adj_matrix_alpha(1, 1, iwalk, idet), & + det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet), & int(size(det_adj_matrix_alpha,1),8), & det_l) diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index c3c2605..c57e17a 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -438,34 +438,20 @@ integer function qmckl_compute_kinetic_energy_f(context, walk_num, & do idet = 1, det_num_alpha do iwalk = 1, walk_num ! Alpha part - tmp_e = 0.0d0 do imo = 1, alpha_num do ielec = 1, alpha_num mo_id = mo_index_alpha(imo, iwalk, idet) e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * & mo_vgl(mo_id, ielec, 5) - !print *,"det alpha = ",det_inv_matrix_alpha(imo,ielec,iwalk,idet) - !print *,mo_vgl(mo_id,ielec,5) - !!print *," det val = ",det_value_alpha(iwalk,idet) - !tmp_e = tmp_e - 0.5d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * & - ! mo_vgl(mo_id, ielec, 5) end do - !print *,"e_kin = ",tmp_e end do ! Beta part - tmp_e = 0.0d0 do imo = 1, beta_num do ielec = 1, beta_num mo_id = mo_index_beta(imo, iwalk, idet) e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * & mo_vgl(mo_id, alpha_num + ielec, 5) - !print *,"det beta = ",det_inv_matrix_beta(imo,ielec,iwalk,idet) - !print *,mo_vgl(mo_id,alpha_num+ielec,5) - !!print *," det val = ",det_value_alpha(iwalk,idet) - !tmp_e = tmp_e - 0.5d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * & - ! mo_vgl(mo_id, alpha_num + ielec, 5) end do - !print *,"e_kin = ",tmp_e end do end do end do