Typos

config/cray.cfg

@@ -0,0 +1,67 @@
+# 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
+

etc/local.rc

@@ -10,10 +10,10 @@
 # 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

src/scf_utils/diagonalize_fock.irp.f

@@ -1,7 +1,7 @@
 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