LCPQ/qmcchem
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build.ninja in ocaml

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Anthony Scemama 2015-12-20 01:21:51 +01:00
parent deb83a98bd
commit 0bacfffb32
3 changed files with 3 additions and 11 deletions
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6
ocaml/_tags
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@ -1,6 +0,0 @@
true: package(core,sexplib.syntax,cryptokit,str,ZMQ)
true: thread
true:rpath
#true: static

2
scripts/compile_irpf90.sh
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@ -29,7 +29,7 @@ then
LIB="${LIB} ${QMCCHEM_PATH}/lib/libezfio_irp.a ${QMCCHEM_PATH}/lib/libf77zmq.a ${QMCCHEM_PATH}/lib/libzmq.a -lstdc++ -lrt" LIB="${LIB} ${QMCCHEM_PATH}/lib/libezfio_irp.a ${QMCCHEM_PATH}/lib/libf77zmq.a ${QMCCHEM_PATH}/lib/libzmq.a -lstdc++ -lrt"
SRC="${SRC} ZMQ/f77_zmq_module.f90" SRC="${SRC} ZMQ/f77_zmq_module.f90"
OBJ="${OBJ} IRPF90_temp/ZMQ/f77_zmq_module.o" OBJ="${OBJ} IRPF90_temp/ZMQ/f77_zmq_module.o"
INCLUDES="${INCLUDES} -I AO -I SAMPLING -I TOOLS -I JASTROW -I TESTING -I MAIN -I PROPERTIES -I ZMQ" INCLUDES="${INCLUDES} -I AO -I SAMPLING -I TOOLS -I JASTROW -I MAIN -I PROPERTIES -I ZMQ"
IRPF90_FLAGS="${IRPF90_FLAGS} --ninja" IRPF90_FLAGS="${IRPF90_FLAGS} --ninja"
# Check IRPF90 version # Check IRPF90 version

6
src/det.irp.f
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@ -853,9 +853,8 @@ END_PROVIDER
! Avoid NaN ! Avoid NaN
if (ddet /= 0.d0) then if (ddet /= 0.d0) then
n_updated_det += 1.d0 continue
else else
n_inverted_det += 1.d0
do j=1,mo_closed_num do j=1,mo_closed_num
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(100) !DIR$ LOOP COUNT(100)
@ -964,9 +963,8 @@ END_PROVIDER
! Avoid NaN ! Avoid NaN
if (ddet /= 0.d0) then if (ddet /= 0.d0) then
n_updated_det += 1.d0 continue
else else
n_inverted_det += 1.d0
do j=1,mo_closed_num do j=1,mo_closed_num
!DIR$ VECTOR UNALIGNED !DIR$ VECTOR UNALIGNED
!DIR$ LOOP COUNT (100) !DIR$ LOOP COUNT (100)