LCPQ/quantum_package
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Anthony Scemama 2017-09-20 12:48:37 +02:00
parent f3501a2eda
commit 9776667a3a
3 changed files with 9 additions and 2 deletions
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7
README.md
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@ -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)

2
config/gfortran.cfg
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@ -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

2
ocaml/qp_find_pi_space.ml
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@ -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