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Bug Fix : Adjugate4 #56

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merged 6 commits into from
Jan 12, 2022
Merged

Bug Fix : Adjugate4 #56

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d9cfebb
Added chameleon support.
v1j4y Dec 6, 2021
685699a
Merge branch 'TREX-CoE:master' into master
v1j4y Jan 4, 2022
7ee0b74
Merge branch 'TREX-CoE:master' into master
v1j4y Jan 11, 2022
c9b36e5
Fixed bug in adjugate4.
v1j4y Jan 12, 2022
5405c35
Better call to adjugate function.
v1j4y Jan 12, 2022
86ca83d
Removed debug print.
v1j4y Jan 12, 2022
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47 changes: 47 additions & 0 deletions configure.ac
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Original file line number Diff line number Diff line change
Expand Up @@ -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])],
Expand Down Expand Up @@ -281,6 +327,7 @@ FC..............: ${FC}
FCLAGS..........: ${FCFLAGS}
LDFLAGS:........: ${LDFLAGS}
LIBS............: ${LIBS}
USE CHAMELEON...: ${with_chameleon}

Package features:
${ARGS}
Expand Down
3 changes: 1 addition & 2 deletions org/qmckl_blas.org
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Expand Up @@ -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)
Expand Down
2 changes: 1 addition & 1 deletion org/qmckl_determinant.org
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Expand Up @@ -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)

Expand Down
14 changes: 0 additions & 14 deletions org/qmckl_local_energy.org
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Expand Up @@ -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
Expand Down