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Sample Installation Guide:

The installation guide has been prepared by Valay Agarawal for supercomputers in the University of Chicago and has been added here for support.

##Notes of pDMET installation:

Last Edited: 20th Dec, 2021 This document is likely to change, please make sure that it is an updated version.

What does this document do?

This document will help in installing pDMET in RCC3.

Setting up the background, installation requirements. The following steps are required for installation.

  1. Get the yml file for setting up the environment
  2. Get the bachrc file
  3. Load required modules: python, intel, gcc, mkl using the commant 
    module load module-name
  4. Execute the bash file using 
    source .bashrc

Installations

The following text is essentially what is discussed on the wannier90, pywannier and pdmet packages, but in an order that can be easy to understand.

  1. Prepare a directory in which you wish to install pdmet.

    mkdir Apps

  2. Install PySCF using the README file prepared by Matthew R. Hermes, Paul Calio, and Matthew Hennefarth. You only need to install PySCF, and other softwares are not required. Note that the PySCF installation has a bit different yml and bashrc files, but the linked yml and bashrc should be a superset of it, and hence should run without a problem.

  3. Download wannier90 from http://www.wannier.org/download/ (it is a gzipped.tar file) Place the download in the Apps folder. You can use WinSCP for drag and drop type transfer. Unzip the file using

    tar -xf wannier90-xxx.tar.gz

    Note: In the file name wannier90-xxx.tar.gz, xxx means the version of it. On 20th Dec, 2021 it is 3.1.0

  4. We will now install pyWannier90, which acts as a phython wrapper for wannier90.

    git clone https://github.com/hungpham2017/pyWannier90.git       #Clone package from github
cp pyWannier90/src/wannier_lib.F90 wannier90/src/wannier_lib.F90  # Replace

    Create make.inc file, which is linked here. Complie wannier90-xxx

    make
make lib

    If you get stuck in make, please use the command make clean instead of make

    Change the path of libwannier90 in pyWannier/src/pywannier90.py file to '/home/user/Apps/pyWannier90/src'. Specifically, change the variable labelled as W90LIB Test libwannier90 library:

    python -c "import libwannier90" #Should return nothing if the compilation was successful

  5. Once completed, we will now proceed to installation of pDMET.

    git clone https://github.com/hungpham2017/pDMET.git    #Clone package from github, use the code fromt he dev branch (20th Dec 2021)
cd pDMET/pdmet/lib
rmdir -rf build
mkdir build
cd build

    Get the CMakeLists.txt file linked with the installation, and copy here. (You can again use WinSCP)

    export MKLROOT=/software/intel/parallel_studio_xe_2020_update1/mkl/ 
export LD_LIBRARY_PATH=$MKLROOT/lib:$LD_LIBRARY_PATH
cmake -DBLA_VENDOR=Intel10_64lp_seq .. 
make

  6. You can also install mcu package for visualization of orbitals.

    git clone https://github.com/hungpham2017/mcu.git

This should conclude the installation. To check:

import python
import pyscf
import pdmet
from pdmet import pdmet
import pyWannier90

If these messages do not give any output, then your installation should be successful!