diff --git a/README.md b/README.md index 8382022b0b0069248aa3dcae3d4cfb9732ddc9a4..7a3abbee3a891250a72105bf39634772d1538cc4 100644 --- a/README.md +++ b/README.md @@ -3,15 +3,16 @@ This is python code of generating MP2, MP3, and MP4 correlation energy density based on **one boby decomposition scheme** (https://doi.org/10.1002/qua.22017) Requirement of python packages: -```shell -numpy, scipy, h5py, torch, quadpy, itertools, mmap, tqdm +```python +numpy, scipy, h5py, (py)torch, quadpy, itertools, mmap, tqdm ``` Optional of python packages: -```shell -pycuda, skcuda # if you use GPU for preparing Ajb +```python +pycuda, skcuda # if you use GPU for calculating Ajb +(py)torch-gpu # if you use GPU for calculating t(n) ``` Requirement of external packages to run example files: -```shell +```python psi4 # to generate wavefunction and FCIDUMP file molden2aim # to convert molden format to .WFN ```