LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-06-02 11:25:18 +02:00
Code Releases Activity

Merge branch 'qmckl' into 'qmckl'

Browse Source 
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
commit 457a483416
3 changed files with 149 additions and 1180 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
make.config.ifort
View File

@ -3,7 +3,7 @@
## ALIGNMENT ## ALIGNMENT
#CPU_TYPE="-xCORE-AVX2" # [ Host | CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ] #CPU_TYPE="-xCORE-AVX2" # [ Host | CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ]
CPU_TYPE="-xHost" CPU_TYPE="-xHost"
# Array alignment (Bytes) # Array alignment (Bytes)
ALIGN="32" ALIGN="32"
@ -11,7 +11,7 @@ ALIGN="32"
## FORTRAN compiler ## FORTRAN compiler
FC="ifort" FC="ifort"
FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE} -qopenmp-simd" #-traceback FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE} -qopenmp-simd" #-traceback
LIB="-mkl=sequential" LIB="-mkl=sequential -lqmckl"
## IRPF90 ## IRPF90
IRPF90="${QMCCHEM_PATH}/bin/irpf90" IRPF90="${QMCCHEM_PATH}/bin/irpf90"

1323
src/det.irp.f
View File

File diff suppressed because it is too large Load Diff

2
src/qmckl

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