Copyright (C) 2023-2025 Yongheng Li davy_li96@163.com

Copyright (C) 2019-2023 Changpeng Lin changpeng.lin@epfl.ch

Copyright (C) 2019-2025 Bin Wei binwei@hpu.edu.cn

Copyright (C) 2019-2025 Jiawang Hong hongjw@bit.edu.cn

The Dysurf program is mainly written in Fortran 90 and use some Fortran 2003 extensions. In this distribution, it contains four subdirectories:

• /src/src_intel: Fortran source codes of Dysurf program, this is the Intel compiler version. It is intended to be built with ifx and Intel MPI.

• /src/src_gfortran: Fortran source codes of Dysurf program, this is gfortran openblas version.

Choose any version that matches your local system environment.

The currently validated build paths are:

mpif90 and mpirun should be available:

cd your_own_path/Dysurf/src/src_gfortran
make mpi

Then examples can be run with commands such as:

mpirun -np 1 ./dysurf input.txt

If you use a dedicated environment, activate it first:

source your_conda_path/etc/profile.d/conda.sh
conda activate your_env_name

Then, One workable installation route is:

conda install -c https://software.repos.intel.com/python/conda/ -c conda-forge impi-devel
conda install -c https://software.repos.intel.com/python/conda/ -c conda-forge ifx_linux-64

Then build the Intel version:

cd your_own_path/Dysurf/src/src_intel
make mpi

This now builds:

• dysurf
• validate_psf2d_parametrization

Notes:

• The current src/src_intel Makefile is configured to use mpiifx when make mpi is called.
• If MKL is not present in the active environment, the Intel build currently falls back to system lapack/openblas for linking.
• When running Intel-built executables, use the matching Intel MPI launcher from the same environment.
• Do not mix Intel MPI libraries with a system OpenMPI mpirun.

/docs: a user manual for description of running a calculation. In /docs/Dysurf_online_version_manual are manual for using Dysurf online version.

/examples: examples of running Dysurf program with input files and results

/tools: some python scripts to do preprocessing and plot results

Alternatively, try our web interface (http://36.138.185.163:5000/) to bypass compilation problems. The tutorial for using the Dysurf online version can be found in ./docs/Dysurf_online_version_manual, with corresponding examples located in examples/CsI/Dysurf_online_version.

Note

Large-scale computations (e.g., high-density q-point sampling or extensive q-space exploration) should not be executed on the web interface.

For computationally intensive tasks, please compile the source code and perform calculations on your local machine.

If you find this code useful, we would appreciate a citation to: XXX (To be published)

Hope you enjoy this program. Please do not hesitate to contact us if any problem rises.