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config/cray.cfg
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67
config/cray.cfg
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# Common flags
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##############
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#
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# -mkl=[parallel|sequential] : Use the MKL library
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# --ninja : Allow the utilisation of ninja. It is mandatory !
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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[COMMON]
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FC : ftn -dynamic -fpic
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LAPACK_LIB :
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI
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# For KNL, use:
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#IRPF90_FLAGS : --ninja --align=64 -DMPI
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# Global options
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################
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#
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# 1 : Activate
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 0 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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# Optimization flags
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####################
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#
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# -xHost : Compile a binary optimized for the current architecture
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# -O2 : O3 not better than O2.
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# -ip : Inter-procedural optimizations
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FCFLAGS : -xCORE-AVX2 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
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#
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#For KNL, use:
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#FCFLAGS : -xMIC-AVX512 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
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#
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -qopt-prefetch
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# Debugging flags
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#################
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#
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# -traceback : Activate backtrace on runtime
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# -fpe0 : All floating point exaceptions
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# -C : Checks uninitialized variables, array subscripts, etc...
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# -g : Extra debugging information
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# -xSSE2 : Valgrind needs a very simple x86 executable
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#
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[DEBUG]
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FC : -g -traceback
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FCFLAGS : -xCORE-AVX2 -C -fpe0 -traceback
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# OpenMP flags
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#################
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#
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[OPENMP]
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FC : -qopenmp
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IRPF90_FLAGS : --openmp
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@ -10,10 +10,10 @@
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# export QP_NTHREADS_PT2=32
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# Number of threads for MKL
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# exort MKL_NUM_THREADS=16
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# export MKL_NUM_THREADS=16
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# Number of threads for OpenMP
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# exort OMP_NUM_THREADS=16
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# export OMP_NUM_THREADS=16
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# Name of the network interface to be chosen
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# export QP_NIC=ib0
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@ -1,7 +1,7 @@
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BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Eigenvector of the Fock matrix in the MO basis obtained with level shift.
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! Eigenvectors of the Fock matrix in the MO basis obtained with level shift.
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END_DOC
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integer :: i,j
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