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qmcchem
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Merge branch 'qmckl' into 'qmckl' 

Integrate QMCkl/SM-Woodbury in to QMC-Chem

See merge request scemama/qmcchem!4
This commit is contained in:
François Coppens 2021-10-29 14:24:05 +00:00
parent 64b5ae3fb1 e848922a56
commit 457a483416
3 changed files with 149 additions and 1180 deletions
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4
make.config.ifort
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@ -3,7 +3,7 @@
## ALIGNMENT
#CPU_TYPE="-xCORE-AVX2" # [ Host | CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ]
CPU_TYPE="-xHost"
CPU_TYPE="-xHost"
# Array alignment (Bytes)
ALIGN="32"
@ -11,7 +11,7 @@ ALIGN="32"
## FORTRAN compiler
FC="ifort"
FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE} -qopenmp-simd" #-traceback
LIB="-mkl=sequential"
LIB="-mkl=sequential -lqmckl"
## IRPF90
IRPF90="${QMCCHEM_PATH}/bin/irpf90"

1323
src/det.irp.f
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2
src/qmckl

@ -1 +1 @@
Subproject commit 8535e3c0b5a4f4194ca0400b348774c3cc7c74d0
Subproject commit befb90e611b5ab96140497503dcc8ded3119d211