diff --git a/config/ifort_xHost.cfg b/config/ifort_xHost.cfg new file mode 100644 index 00000000..5d952e54 --- /dev/null +++ b/config/ifort_xHost.cfg @@ -0,0 +1,63 @@ +# 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 : ifort -fpic +LAPACK_LIB : -mkl=parallel +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=64 + +# 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] +FC : -traceback +FCFLAGS : -xHost -O2 -ip -ftz -g + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -xSSE4.2 -O2 -ip -ftz + +# 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 : -xSSE2 -C -fpe0 -implicitnone + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + diff --git a/src/tools/print_energy.irp.f b/src/tools/print_energy.irp.f index f78dffc8..53fea44e 100644 --- a/src/tools/print_energy.irp.f +++ b/src/tools/print_energy.irp.f @@ -14,6 +14,9 @@ end subroutine run implicit none + BEGIN_DOC +! E = \sum_{ij} c_i c_j H_{ij} / \sum{i} c_i^2 + END_DOC integer :: i,j double precision :: i_H_psi_array(N_states) double precision :: E(N_states)