README

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)

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
 

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