Dear all,
after the removal of eselect-alternatives, and all the corresponding
reorganisation of linear algebra libraries in the science overlay I have serious
problems compiling programs that I use.
I'm afraid I may not be entitled to your help and advice since I dropped from
contributing to the overlay. I used to maintain the sci-physics/abinit ebuild,
and few others I had added over time, but after one particularly long pause in
my updating those ebuilds I found that I had lost access to the overlay. I have
a vague impression that there were some changes in the ways the overlay is
managed and contributions submitted but I have not yet even actually tried to
find the relevant documentation, and study it. Besides I was reluctant to ask
for the access to contributing until I had solved my problems with the abinit
ebuild that I haven't solved yet, so I've kept updating my handful of ebuilds
that I more or less use in my personal overlay only. And now, after the recent
changes in the overlay, they're broken completely — even my updated versions,
let alone those I left in the overlay, unless somebody took over maintaining
them —, and I'm at a loss how to repair them.
Currently I use in my work mainly sci-chemistry/nwchem, now at the 7.0.0
version. It uses blas and lapack, and prefers compilation with 64 bit integers
(ILP64) data model, although an utility to convert it for LP64 model with 32 bit
integers is provided. I'm attaching my ebuild that I've finally used to install
and start using the new NWChem version. I'm also adding all the patches the
ebuild references in case you wanted to test the ebuild. I'm affraid the way I
made it use the ILP64 version of sci-libs/openblas-0.3.10 is rather ugly, and
some more elegant, more general, more systematic way should be available. Is
there anything like that? Does anybody at least plan to introduce anything like
that? Is there any documentation I should read that would guide me in updating
my ebuilds in line with the recent overlay development, and possibly to try and
contribute them to the overlay?
All the best
Honza Macháček
# Copyright 1999-2019 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=5
PYTHON_COMPAT=( python2_7 python3_5 python3_6 python3_7 python3_8 python3_9 )
inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
DATE="2020-02-26"
TAG="2c9a1c7c"
DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page";
SRC_SITE="https://github.com/nwchemgit/nwchem/releases/download";
SRC_URI="${SRC_SITE}/v${PV%_p*}-release/${PN}-${PV%_p*}-release.revision-${TAG}-src.${DATE}.tar.bz2"
LICENSE="ECL-2.0"
SLOT="0"
KEYWORDS="~x86 ~amd64"
IUSE="blas cuda doc examples infiniband -int64 lapack mrcc nwchem-tests openmp
python scalapack"
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
scalapack? ( !int64 )
lapack? ( blas )
scalapack? ( blas )"
RDEPEND="
sys-fs/sysfsutils
blas? ( virtual/blas )
lapack? ( virtual/lapack )
scalapack? ( virtual/scalapack )
cuda? ( dev-util/nvidia-cuda-sdk )
int64? (
blas? ( sci-libs/openblas[index-64bit] )
lapack? ( sci-libs/openblas[index-64bit] )
)
python? ( ${PYTHON_DEPS} )"
DEPEND="${RDEPEND}
virtual/pkgconfig
app-shells/tcsh
virtual/mpi[fortran]
infiniband? ( || (
sys-cluster/openmpi[fortran,openmpi_fabrics_ofed]
sys-cluster/mvapich2[fortran]
) )
doc? (
dev-texlive/texlive-latex
dev-tex/latex2html )"
LONG_S="${WORKDIR}/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
S="${WORKDIR}/${PN}-${PV%_p*}"
pkg_setup() {
# fortran-2.eclass does not handle mpi wrappers
export FC="mpifort"
export F77="mpifort"
export CC="mpicc"
export CXX="mpic++"
use openmp && FORTRAN_NEED_OPENMP=1
fortran-2_pkg_setup
if use openmp; then
# based on _fortran-has-openmp() of fortran-2.eclass
local openmp=""
local fcode=ebuild-openmp-flags.f
local _fc=$(tc-getFC)
pushd "${T}"
cat <<- EOF > "${fcode}"
1 call omp_get_num_threads
2 end
EOF
for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
"${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
done
rm -f "${fcode}.*"
popd
export FC="${FC} ${openmp}"
export F77="${F77} ${openmp}"
export CC="${CC} ${openmp}"
export CXX="${CXX} ${openmp}"
fi
use python && python-single-r1_pkg_setup
}
src_prepare() {
# for p in ${PATCH_LIST[@]}
# do epatch "${WORKDIR}"/"${p}.patch"
# done
epatch "${FILESDIR}"/"${PN}"-6.1.1-nwchemrc.patch
epatch "${FILESDIR}"/"${PN}"-6.6-unique_tags.patch
epatch "${FILESDIR}"/"${PN}"-6.8-lucia_keywords_number.patch
epatch "${FILESDIR}"/"${PN}"-6.8-lucia_jacobi.patch
epatch "${FILESDIR}"/"${PN}"-6.8-diana_ftell.patch
epatch "${FILESDIR}"/"${PN}"-6.8-uccsdt_dummy_dim.patch
epatch "${FILESDIR}"/"${PN}"-6.8-lucia_baserou_dimensions.patch
use doc && epatch "${FILESDIR}"/"${PN}"-6.3-r1-html_doc.patch
sed \
-e
"s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g"
\
-i src/basis/MakeFile src/basis/GNUmakefile || die
sed \
-e
"s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g"
\
-i src/nwpw/libraryps/GNUmakefile || die
sed \
-e
"s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \
-i src/GNUmakefile src/MakeFile || die
einfo $(mpifort --showme:command)
if [[ $(mpifort --showme:command) == *gfortran ]]; then
einfo Changing src/config/makefile.h
sed \
-e "s%ifneq (\$(FC),gfortran)%ifeq (,\$(findstring
gfortran,\$(shell mpifort --showme:command)))%g" \
-e "s%ifeq (\$(FC),gfortran)%ifneq (,\$(findstring
gfortran,\$(shell mpifort --showme:command)))%g" \
-i src/config/makefile.h || die
fi
}
src_compile() {
export NWCHEM_LONG_PATHS=Y
use openmp && export USE_OPENMP=1
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
#export MPI_LOC="${EPREFIX}"/usr
#export MPI_INCLUDE=$MPI_LOC/include
#export MPI_LIB=$MPI_LOC/$(get_libdir)
#export LIBMPI="$(mpif90 -showme:link)"
unset MPI_LOC
unset MPI_INCLUDE
unset MPI_LIB
unset LIBMPI
if use infiniband; then
export ARMCI_NETWORK=OPENIB
export MSG_COMMS=MPI
export IB_INCLUDE="-I${MPI_INCLUDE}"
export IB_LIB="-L${MPI_LIB}"
else
unset ARMCI_NETWORK
fi
if [ "$ARCH" = "amd64" ]; then
export NWCHEM_TARGET=LINUX64
elif [ "$ARCH" = "ia64" ]; then
export NWCHEM_TARGET=LINUX64
elif [ "$ARCH" = "x86" ]; then
export NWCHEM_TARGET=LINUX
elif [ "$ARCH" = "ppc" ]; then
export NWCHEM_TARGET=LINUX
else
die "Unknown architecture"
fi
if use python ; then
if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then
export USE_PYTHON64=yes
fi
export PYTHONHOME=/usr
export PYTHONVERSION=$(eselect python show --python2 |awk
-Fpython '{ print $2 }')
export PYTHONPATH="./:${S}/contrib/python/"
export NWCHEM_MODULES="pnnl uccsdt lucia rimp2_grad nwxc rdmft
argos diana smd leps"
else
export NWCHEM_MODULES="all uccsdt lucia rimp2_grad nwxc rdmft
argos diana smd leps"
fi
use mrcc && export MRCC_METHODS="TRUE" # Multi Reference Coupled
Clusters
export CCSDTQ="TRUE" # Coupled Clusters Singlets +
Dublets + Triplets + Quadruplets
export CCSDTLR="TRUE" # CCSDT (and CCSDTQ?) Linear
Response
export EACCSD="TRUE" # Electron Affinities at the
CCSD level
export IPCCSD="TRUE" # Ionisation Potentials at the
CCSD level
unset BLAS_LIB
unset LAPACK_LIB
unset SCALAPACK_LIB
local linalglibs=""
local blaspkg="blas"
local lapackpkg="lapack"
if use int64; then
unset BLASOPT
if use blas; then
export BLAS_LIB="$($(tc-getPKG_CONFIG) --libs-only-L
openblas) -lopenblas64"
export BLASOPT="${BLASLIB}"
fi
if use lapack; then
export LAPACK_LIB="$($(tc-getPKG_CONFIG) --libs-only-L
openblas) -lopenblas64"
export BLASOPT="${LAPACKLIB}"
fi
else
if use blas; then
linalglibs="--libs ${blaspkg}"
export BLAS_LIB="$($(tc-getPKG_CONFIG) ${linalglibs})"
fi
if use lapack; then
linalglibs+=" --libs ${lapackpkg}"
export LAPACK_LIB="$($(tc-getPKG_CONFIG) --libs
${lapackpkg})"
fi
if use scalapack; then
linalglibs+=" --libs scalapack"
export SCALAPACK_LIB="$($(tc-getPKG_CONFIG) --libs
scalapack)"
fi
if [ no"$linalglibs" = no ]; then
unset BLASOPT
else
export BLASOPT="$($(tc-getPKG_CONFIG) ${linalglibs})"
fi
fi
if use cuda; then
export TCE_CUDA=Y
export CUDA_PATH=/opt/cuda
export CUDA=${CUDA_PATH}/bin/nvcc
export CUDA_FLAGS="-arch=compute_20 -code=sm_20,compute_20"
export CUDA_INCLUDE="-I${CUDA_PATH}/include"
export CUDA_LIBS="-L${CUDA_PATH}/$(get_libdir) -lcublas -lcufft
-lcudart -lcuda -lstdc++"
fi
export LARGE_FILES="TRUE"
cd src
if use blas && [ "$NWCHEM_TARGET" = "LINUX64" ]; then
if use int64; then
export BLAS_SIZE=8
export LAPACK_SIZE=8
export SCALAPACK_SIZE=8
else
emake \
DIAG=PAR \
FC="$(tc-getFC)" \
CC="$(tc-getCC)" \
CXX="$(tc-getCXX)" \
NWCHEM_TOP="${S}" \
clean
emake \
DIAG=PAR \
FC="$(tc-getFC)" \
CC="$(tc-getCC)" \
CXX="$(tc-getCXX)" \
NWCHEM_TOP="${S}" \
64_to_32
export BLAS_SIZE=4
export LAPACK_SIZE=4
export SCALAPACK_SIZE=4
export USE_64TO32=y
fi
fi
emake \
DIAG=PAR \
FC="$(tc-getFC)" \
CC="$(tc-getCC)" \
CXX="$(tc-getCXX)" \
NWCHEM_TOP="${S}" \
NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \
nwchem_config
emake \
DIAG=PAR \
FC="$(tc-getFC)" \
F77="$(tc-getF77)" \
CC="$(tc-getCC)" \
CXX="$(tc-getCXX)" \
NWCHEM_TOP="${S}" \
NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"
if use doc; then
cd "${S}"/doc
export VARTEXFONTS="${T}/fonts"
emake \
DIAG=PAR \
NWCHEM_TOP="${S}" \
pdf html
fi
}
src_install() {
dobin bin/${NWCHEM_TARGET}/nwchem
insinto /usr/share/NWChem/basis/
doins -r src/basis/libraries src/data
insinto /usr/share/NWChem/nwpw
doins -r src/nwpw/libraryps
insinto /etc
doins nwchemrc
use examples && \
insinto /usr/share/NWChem/ && \
doins -r examples
use nwchem-tests && \
insinto /usr/share/NWChem && \
doins -r QA/tests
use doc && \
insinto /usr/share/doc/"${P}" && \
doins -r doc/nwahtml && \
doins -r web
}
pkg_postinst() {
echo
elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
elog "or copy it in order to tell NWChem the right position of the"
elog "basis library and other necessary data."
echo
}
--- nwchemrc 2011-12-04 11:29:37.000000000 +0100
+++ nwchemrc 2011-12-04 11:29:26.000000000 +0100
@@ -0,0 +1,10 @@
+nwchem_basis_library /usr/share/NWChem/basis/libraries/
+nwchem_nwpw_library /usr/share/NWChem/nwpw/libraryps/
+ffield amber
+amber_1 /usr/share/NWChem/data/amber_s/
+amber_2 /usr/share/NWChem/data/amber_q/
+amber_3 /usr/share/NWChem/data/amber_x/
+amber_4 /usr/share/NWChem/data/amber_u/
+spce /usr/share/NWChem/data/solvents/spce.rst
+charmm_s /usr/share/NWChem/data/charmm_s/
+charmm_x /usr/share/NWChem/data/charmm_x/
diff -Naurp nwchem-6.6.orig/src/util/nwc_const.fh nwchem-6.6/src/util/nwc_const.fh
--- nwchem-6.6.orig/src/util/nwc_const.fh 2015-10-01 17:33:14.000000000 +0000
+++ nwchem-6.6/src/util/nwc_const.fh 2015-11-26 10:53:46.386110924 +0000
@@ -62,7 +62,7 @@
* Maximum number of unique tags
*
integer nw_max_unq_tags
- parameter (nw_max_unq_tags = 40)
+ parameter (nw_max_unq_tags = nw_max_atom)
*------------------------------------------------------------------------------
* Maximum number of general contractions in a shell
*
diff -Naurp nwchem-6.8.orig/src/diana/dia_rdfram.F nwchem-6.8/src/diana/dia_rdfram.F
--- nwchem-6.8.orig/src/diana/dia_rdfram.F 2017-12-14 21:36:27.000000000 +0000
+++ nwchem-6.8/src/diana/dia_rdfram.F 2018-04-04 10:53:21.607618180 +0000
@@ -10,8 +10,8 @@ c
#include "util.fh"
c
real*8 x(msa,3),w(mwm,mwa,3),t(6)
- integer ftell
- external ftell
+c integer ftell
+c external ftell
c
integer i,j,k,lq
character*255 fname
@@ -397,8 +397,8 @@ c
#include "msgids.fh"
#include "util.fh"
c
- integer ftell
- external ftell
+c integer ftell
+c external ftell
real*8 x(msa,3),w(mwm,mwa,3),t(6)
integer i,j,k
real*8 timp
diff -Naurp nwchem-6.8.orig/src/diana/dia_rdhdr.F nwchem-6.8/src/diana/dia_rdhdr.F
--- nwchem-6.8.orig/src/diana/dia_rdhdr.F 2017-12-14 21:36:27.000000000 +0000
+++ nwchem-6.8/src/diana/dia_rdhdr.F 2018-04-04 10:53:52.974790539 +0000
@@ -7,8 +7,8 @@ c
#include "dia_common.fh"
#include "mafdecls.fh"
c
- integer ftell
- external ftell
+c integer ftell
+c external ftell
c
character*16 sgmnam(msa)
character*255 fname
@@ -148,8 +148,8 @@ c
c
#include "dia_common.fh"
c
- integer ftell
- external ftell
+c integer ftell
+c external ftell
c
character*5 string
c
diff -Naurp nwchem-6.8.1_orig/src/lucia/baserou.F nwchem-6.8.1/src/lucia/baserou.F
--- nwchem-6.8.1_orig/src/lucia/baserou.F 2018-06-14 22:12:00.000000000 +0000
+++ nwchem-6.8.1/src/lucia/baserou.F 2019-03-13 16:43:15.742792702 +0000
@@ -2842,7 +2842,7 @@ C
REAL*8 FUNCTION INPROD(A,B,NDIM)
C CALCULATE SCALAR PRODUCT BETWEEN TO VECTORS A,B
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- DIMENSION A(2),B(2)
+ DIMENSION A(1),B(1)
C
INPROD=0.0D0
DO 100 I=1,NDIM
@@ -3387,7 +3387,7 @@ C
END
SUBROUTINE MATVCB(MATRIX,VECIN,VECOUT,MATDIM,NDIM,ITRNSP)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
- DOUBLE PRECISION MATRIX(MATDIM,MATDIM),VECIN(2),VECOUT(2)
+ DOUBLE PRECISION MATRIX(MATDIM,MATDIM),VECIN(1),VECOUT(1)
C
C VECOUT=MATRIX*VECIN FOR ITRNSP=0
C VECOUT=MATRIX(TRANSPOSED)*VECIN FOR ITRNSP .NE. 0
@@ -6031,7 +6031,7 @@ C
C VECTOR (*) = VALUE
C
IMPLICIT REAL*8 (A-H,O-Z)
- DIMENSION VECTOR(2)
+ DIMENSION VECTOR(1)
INCLUDE 'rou_stat.inc'
C COMMON/ROU_STAT/NCALL_SCALVE,NCALL_SETVEC,NCALL_COPVEC,
C & NCALL_MATCG,NCALL_MATCAS,NCALL_ADD_SKAIIB,
diff -Naurp nwchem-6.8.orig/src/lucia/lucia_gtbce.F nwchem-6.8/src/lucia/lucia_gtbce.F
--- nwchem-6.8.orig/src/lucia/lucia_gtbce.F 2017-12-14 21:36:27.000000000 +0000
+++ nwchem-6.8/src/lucia/lucia_gtbce.F 2018-04-04 10:45:21.645553290 +0000
@@ -4562,7 +4562,7 @@ c end if
if (irt.eq.0) then
iway = -1 ! symmetrize on the way
call tripak(hessi,work(ktria),iway,n_cc_amp,n_cc_amp)
- call jacobi(work(ktria),hessi,n_cc_amp,n_cc_amp)
+ call luc_jacobi(work(ktria),hessi,n_cc_amp,n_cc_amp)
call copdia(work(ktria),work(keig),n_cc_amp,1)
stop 'test purpose route only'
else if(irt.eq.1) then
@@ -4686,7 +4686,7 @@ c if (istmode.eq.2) nread = iirec
if (irt.eq.0) then
iway = -1 ! symmetrize on the way
call tripak(xsmat,work(ktria),iway,nsmat,nsmat)
- call jacobi(work(ktria),xsmat,nsmat,nsmat)
+ call luc_jacobi(work(ktria),xsmat,nsmat,nsmat)
call copdia(work(ktria),work(keig),nsmat,1)
stop 'test purpose route only'
else if(irt.eq.1) then
diff -Naurp nwchem-6.8.orig/src/lucia/lucia_ic.F nwchem-6.8/src/lucia/lucia_ic.F
--- nwchem-6.8.orig/src/lucia/lucia_ic.F 2017-12-14 21:36:27.000000000 +0000
+++ nwchem-6.8/src/lucia/lucia_ic.F 2018-04-04 10:43:45.669088470 +0000
@@ -889,8 +889,8 @@ C DIAG_SYM_MAT(A,X,SCR,NDIM,ISYM)
CALL SETVEC(WORK(KLSCR1),ZERO,NNONSING*NNONSING)
CALL SETDIA(WORK(KLSCR1),ONE,NNONSING,0)
C SETDIA(MATRIX,VALUE,NDIM,IPACK)
- CALL JACOBI(WORK(KLHMAT),WORK(KLSCR1),NNONSING,NNONSING)
-C JACOBI(F,V,NB,NMAX)
+ CALL LUC_JACOBI(WORK(KLHMAT),WORK(KLSCR1),NNONSING,NNONSING)
+C LUC_JACOBI(F,V,NB,NMAX)
CALL COPDIA(WORK(KLHMAT),WORK(KLSCR2),NNONSING,1)
END IF
@@ -2945,12 +2945,12 @@ C STOP ' Enforced stop after TRANMA_
CALL SETVEC(WORK(KLXMAT),ZERO,NNONSING*NNONSING)
CALL SETDIA(WORK(KLXMAT),ONE,NNONSING,0)
C SETDIA(MATRIX,VALUE,NDIM,IPACK)
- CALL JACOBI(WORK(KLSHMAT),WORK(KLXMAT),NNONSING,NNONSING)
-C JACOBI(F,V,NB,NMAX)
+ CALL LUC_JACOBI(WORK(KLSHMAT),WORK(KLXMAT),NNONSING,NNONSING)
+C LUC_JACOBI(F,V,NB,NMAX)
CALL COPDIA(WORK(KLSHMAT),WORK(KLVCC1),NNONSING,1)
- WRITE(6,*) ' Diagonalize JACOBI was used '
+ WRITE(6,*) ' Diagonalize LUC_JACOBI was used '
WRITE(6,*) ' This does not order eigenvalues so STOP '
- STOP ' Will not proceed after call to JACOBI '
+ STOP ' Will not proceed after call to LUC_JACOBI '
END IF
*
WRITE(6,*) ' Ecore in ICCI_COMPLETE.. ', ECORE
@@ -3011,7 +3011,7 @@ C REF_CCV_CAAB_SP(VEC_CAAB,VE
CALL MEMMAN(IDUM,IDUM,'FLUSM ',IDUM,'IC_CMP ')
RETURN
END
- SUBROUTINE JACOBI(F,V,NB,NMAX) 00015000
+ SUBROUTINE LUC_JACOBI(F,V,NB,NMAX) 00015000
IMPLICIT REAL*8 (A-H,O-Z)
DIMENSION F(*),V(NMAX,NB) 00016000
C 00017000
diff -Naurp nwchem-6.8.orig/src/lucia/lucia.F nwchem-6.8/src/lucia/lucia.F
--- nwchem-6.8.orig/src/lucia/lucia.F 2017-12-14 21:36:27.000000000 +0000
+++ nwchem-6.8/src/lucia/lucia.F 2018-04-04 08:04:03.725946266 +0000
@@ -15670,7 +15670,7 @@ CNW CALL WRTMAT(SV,1,LEN_S,1,LEN_S
CHARACTER*10 CARDX
COMMON/CTITLE/ TITLEC(3)
CHARACTER*6 KEYWOR
- PARAMETER(MXPKW = 203)
+ PARAMETER(MXPKW = 202)
DIMENSION KEYWOR(MXPKW)
DIMENSION ISETKW(MXPKW)
*. Local scratch for decoding multi-item lines, atmost 32 items per line
diff -Naurp nwchem-6.8.1_orig/src/uccsdt/moints_shpair.F nwchem-6.8.1/src/uccsdt/moints_shpair.F
--- nwchem-6.8.1_orig/src/uccsdt/moints_shpair.F 2018-06-14 22:12:04.000000000 +0000
+++ nwchem-6.8.1/src/uccsdt/moints_shpair.F 2019-03-12 17:06:33.425868905 +0000
@@ -261,7 +261,7 @@ c
integer adim, bdim, cdim, idim, kdim, vdim, udim
integer l_wivu, l_wkvu, l_work, l_buf, l_tmp, l_res
integer k_wivu, k_wkvu, k_work, k_buf, k_tmp, k_res
- integer lenwork, lenbuf, dummy(3)
+ integer lenwork, lenbuf, dummy(3), dummy_sym(2,0:7)
integer me, next, nproc, count, maxdim, maxsh, shmaxbf
integer shlist(2,nw_max_shells_small), nshblock, need
double precision ga_need, ma_need
@@ -949,7 +949,7 @@ c
$ call pstat_on(ps_mo_fin_11)
c
call moints_triples_final(
- $ .true., dummy,
+ $ .true., dummy_sym,
$ nablock, ablock, asuper(1), asuper(2),
$ noblock(spini), oblock(1,1,spini), ilo, ihi,
$ nbblock, bblock, bsuper(1), bsuper(2),
@@ -962,7 +962,7 @@ c
$ listinfo(6,list), listinfo(7,list), listinfo(8,list),
$ listinfo(5,list), '<13|24>')
call moints_triples_final(
- $ .true., dummy,
+ $ .true., dummy_sym,
$ nablock, ablock, asuper(1), asuper(2),
$ noblock(spini), oblock(1,1,spini), ilo, ihi,
$ nbblock, bblock, bsuper(1), bsuper(2),
@@ -986,7 +986,7 @@ c
$ call pstat_on(ps_mo_fin_12)
c
call moints_triples_final(
- $ .true., dummy,
+ $ .true., dummy_sym,
$ nablock, ablock, asuper(1), asuper(2),
$ noblock(spini), oblock(1,1,spini), ilo, ihi,
$ ncblock, cblock, csuper(1), csuper(2),
@@ -999,7 +999,7 @@ c
$ listinfo(6,list), listinfo(7,list), listinfo(8,list),
$ listinfo(5,list), '<13|24>')
if (asuper_spin .eq. csuper_spin) call moints_triples_final(
- $ .true., dummy,
+ $ .true., dummy_sym,
$ nablock, ablock, asuper(1), asuper(2),
$ noblock(spini), oblock(1,1,spini), ilo, ihi,
$ ncblock, cblock, csuper(1), csuper(2),
@@ -1023,7 +1023,7 @@ c
$ call pstat_on(ps_mo_fin_13)
c
call moints_triples_final(
- $ .true., dummy,
+ $ .true., dummy_sym,
$ nbblock, bblock, bsuper(1), bsuper(2),
$ noblock(spini), oblock(1,1,spini), ilo, ihi,
$ ncblock, cblock, csuper(1), csuper(2),
@@ -1036,7 +1036,7 @@ c
$ listinfo(6,list), listinfo(7,list), listinfo(8,list),
$ listinfo(5,list), '<13|24>')
if (asuper_spin .eq. csuper_spin) call moints_triples_final(
- $ .true., dummy,
+ $ .true., dummy_sym,
$ nbblock, bblock, bsuper(1), bsuper(2),
$ noblock(spini), oblock(1,1,spini), ilo, ihi,
$ ncblock, cblock, csuper(1), csuper(2),
