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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-30 10:18:07 +01:00
This commit is contained in:
Anthony Scemama 2019-02-08 09:43:56 +01:00
parent ee63bd019d
commit d82042182a
3 changed files with 70 additions and 3 deletions

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config/cray.cfg Normal file
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# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ftn -dynamic -fpic
LAPACK_LIB :
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
# For KNL, use:
#IRPF90_FLAGS : --ninja --align=64 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xCORE-AVX2 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
#
#For KNL, use:
#FCFLAGS : -xMIC-AVX512 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
#
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -qopt-prefetch
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xCORE-AVX2 -C -fpe0 -traceback
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

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# export QP_NTHREADS_PT2=32
# Number of threads for MKL
# exort MKL_NUM_THREADS=16
# export MKL_NUM_THREADS=16
# Number of threads for OpenMP
# exort OMP_NUM_THREADS=16
# export OMP_NUM_THREADS=16
# Name of the network interface to be chosen
# export QP_NIC=ib0

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BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) ]
implicit none
BEGIN_DOC
! Eigenvector of the Fock matrix in the MO basis obtained with level shift.
! Eigenvectors of the Fock matrix in the MO basis obtained with level shift.
END_DOC
integer :: i,j