QuickStart -

Install dependencies

  • We use Intel Compiler and MKL library for our matrix operations.

intel-oneapi-mkl-devel and intel-oneapi-compiler-dpcpp-cpp are these two packages for this purpose. GCC and Clang also works fine but we anyway need MKL for lapack. If you prefer not to use MKL then comment MKL #include part in the qmatrix.hpp file and uncomment the lapacke part.

  • We use HDF5 (libhdf5-dev) for our to read and write data. We can also fully save the NRG iteration state into a hdf5 file and load the NRG state to continue the caculation. This usefull for during the calculation of the static and dynamic quantities.

  • To generate the documentation we need few more python packages. Install these packages if you want to generate the documentation.

    • sphinx-doc doxygen graphviz

    • sphinx-rtd-theme breathe sphinx-sitemap sphinx exhale

Ubuntu/Debian based Linux OS

Here is a list commands for to install the dependencies.

sudo apt-get update
sudo apt-get install sphinx-doc doxygen graphviz libhdf5-dev --yes
pip3 install sphinx-rtd-theme breathe sphinx-sitemap sphinx exhale
wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB \ | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
sudo apt update
sudo apt install intel-oneapi-mkl-devel intel-oneapi-compiler-dpcpp-cpp --yes
source  /opt/intel/oneapi/setvars.sh # We should add this line to the end of our ~/.bashrc line

Other Linux OS

We can use the currect package manager for to configure the repository for intel-mkl. https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-download.html

We can use pip3 to install python Packages.

How to Build a Model

Clone the nrgplusplus repo.

  • [optional] Create a new folder. mkdir test_nrg; cd test_nrg

  • Clone the repo. git clone https://github.com/srbhp/nrgplusplus.git

Examples

examples directory contains examples of different Models.

  • Copy a folder here from examples to start woking on a specific model.

  • Edit CMakeLists.txt to add the model folder.

    for example add_subdirectory(ExampleModel) to the end of the CMakeLists.txt file.

  • build the project by invoking make.

    • create a build directory and invoke cmake from there

    • mkdir build ; cd build ; cmake .. ; make

    • if we manage to compile the project, then the executable will be in the build/ExampleModel/ directory.