diff --git a/README.md b/README.md index eebb67dd..a11c5713 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,10 @@ +## IMPORTANT + +If you have problems upgrading to the current version, consider re-installing everything from scratch including the OCaml compiler. +To do this, you will have to remove the `quantum_package` directory **and** the `$HOME/.opam` directory as well. + + + ![QP](https://raw.githubusercontent.com/LCPQ/quantum_package/master/data/qp.png) [![Build Status](https://travis-ci.org/LCPQ/quantum_package.svg?branch=master)](https://travis-ci.org/LCPQ/quantum_package) [![Gitter](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge) diff --git a/config/gfortran.cfg b/config/gfortran.cfg index 0cf3af61..2256ccf4 100644 --- a/config/gfortran.cfg +++ b/config/gfortran.cfg @@ -11,7 +11,7 @@ # [COMMON] FC : gfortran -ffree-line-length-none -I . -LAPACK_LIB : -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_gf_lp64.a ${MKLROOT}/lib/intel64/libmkl_gnu_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lgomp -lpthread -lm -ldl +LAPACK_LIB : -lblas -llapack IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 diff --git a/ocaml/qp_find_pi_space.ml b/ocaml/qp_find_pi_space.ml index 86c1401f..0f5f7365 100644 --- a/ocaml/qp_find_pi_space.ml +++ b/ocaml/qp_find_pi_space.ml @@ -49,7 +49,7 @@ let run ?(sym="None") ezfio_filename = in let result = Array.init ~f:(fun mo_i -> - (mo_i, + (mo_i+1, compute_weight mo_i x_indices, compute_weight mo_i y_indices, compute_weight mo_i z_indices) ) m