Installation

Using pip

One can install block2 using pip:

  • OpenMP-only version (no MPI dependence)

    pip install block2

  • Hybrid openMP/MPI version (requiring openMPI 4.0.x)

    pip install block2-mpi

  • Binary format are prepared via pip for python 3.7, 3.8, 3.9, and 3.10 with macOS (x86 and arm64, no-MPI) or Linux (no-MPI/openMPI). If these binaries have some problems, you can use the --no-binary option of pip to force building from source (for example, pip install block2 --no-binary block2).

  • One should only install one of block2 and block2-mpi. block2-mpi covers all features in block2, but its dependence on mpi library can sometimes be difficult to deal with. Some guidance for resolving environment problems can be found in github issue #7.

  • To install the most recent development version, use:

    pip install block2==<version> --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/
pip install block2-mpi==<version> --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/

    where <version> can be some development version number like 0.5.2rc7. To force reinstalling an updated version, you may consider pip options --upgrade --force-reinstall --no-deps --no-cache-dir.

Manual Installation

Dependence: pybind11, python3, and mkl (or blas + lapack).

For distributed parallel calculation, mpi library is required.

cmake (version >= 3.0) can be used to compile C++ part of the code, as follows

mkdir build
cd build
cmake .. -DUSE_MKL=ON -DBUILD_LIB=ON -DLARGE_BOND=ON -DMPI=ON
make -j 10

Which will build the python extension library.

You may need to add the build directory to your environment

export PYTHONPATH=/path/to/block2/build:${PYTHONPATH}

Options

MKL

If -DUSE_MKL=ON is not given, blas and lapack are required. Sometimes, the blas and lapack function names can contain the extra underscore. Therefore, it is recommended to use -DUSE_MKL=OFF and -DF77UNDERSCORE=ON together to prevent this underscore problem. If this generates the undefined reference error, one should try -DUSE_MKL=OFF -DF77UNDERSCORE=OFF instead.

Use -DUSE_MKL64=ON instead of -DUSE_MKL=ON to enable using matrices with 64-bit integer type.

Serial compilation

By default, the C++ templates will be explicitly instantiated in different compilation units, so that parallel compilation is possible.

Alternatively, one can do single-file compilation using -DEXP_TMPL=NONE, then total compilation time can be saved by avoiding unnecessary template instantiation, as follows

cmake .. -DUSE_MKL=ON -DBUILD_LIB=ON -DEXP_TMPL=NONE
make -j 1

This may take 5 minutes, need 7 to 10 GB memory.

MPI version

Adding option -DMPI=ON will build MPI parallel version. The C++ compiler and MPI library must be matched. If necessary, environment variables CC, CXX, and MPIHOME can be used to explicitly set the path. For manual compilation, the MPI library can have arbitrary version (openMPI, mpich, intelmpi, etc.).

For mixed openMP/MPI, use mpirun --bind-to none -n ... or mpirun --bind-to core --map-by ppr:$NPROC:node:pe=$NOMPT ... to execute binary.

Binary build

To build unit tests and binary executable (instead of python extension), use the following

cmake .. -DUSE_MKL=ON -DBUILD_TEST=ON

TBB (Intel Threading Building Blocks)

Adding (optional) option -DTBB=ON will utilize malloc from tbbmalloc. This can improve multi-threading performance.

openMP

If gnu openMP library libgomp is not available, one can use intel openMP library.

The following will switch to intel openMP library (incompatible with -fopenmp)

cmake .. -DUSE_MKL=ON -DBUILD_LIB=ON -DOMP_LIB=INTEL

The following will use sequential mkl library

cmake .. -DUSE_MKL=ON -DBUILD_LIB=ON -DOMP_LIB=SEQ

The following will use tbb mkl library

cmake .. -DUSE_MKL=ON -DBUILD_LIB=ON -DOMP_LIB=TBB -DTBB=ON

Note

(For developers. ) For CSR sparse MKL + ThreadingTypes::Operator, if -DOMP_LIB=GNU, it is not possible to set both n_threads_mkl not equal to 1 and n_threads_op not equal to 1. In other words, nested openMP is not possible for CSR sparse matrix (generating wrong result/non-convergence). For -DOMP_LIB=SEQ, CSR sparse matrix is okay (non-nested openMP). For -DOMP_LIB=TBB, nested openMP + TBB MKL is okay.

-DTBB=ON can be combined with any -DOMP_LIB=....

Complex mode

For complex integrals / spin-orbit coupling (SOC), extra options -DUSE_COMPLEX=ON and -DUSE_SG=ON are required (and the compilation time will increase).

Maximal bond dimension

The default maximal allowed bond dimension per symmetry block is 65535. Adding option -DSMALL_BOND=ON will change this value to 255. Adding option -DLARGE_BOND=ON will change this value to 4294967295.

Release build

The release mode is controlled by CMAKE_BUILD_TYPE.

The following option will use optimization flags such as -O3 (default)

cmake .. -DCMAKE_BUILD_TYPE=Release

The following enables debug flags

cmake .. -DCMAKE_BUILD_TYPE=Debug

Installation with anaconda

An incorrectly installed mpi4py may produce this error:

undefined symbol: ompi_mpi_logical8

when you execute from mpi4py import MPI in a python interpreter.

When using anaconda, please make sure that mpi4py is linked with the same mpi library as the one used for compiling block2. We can create an anaconda virtual environment (optional):

conda create -n block2 python=3.8 anaconda
conda activate block2

Then make sure that a working mpi library is in the environment, using, for example:

module load openmpi/4.0.4
module load gcc/9.2.0

Then we should install mpi4py using this mpi library via --no-binary option of pip:

python -m pip install --no-binary :all: mpi4py

Sometimes, the above procedure may still give the undefined symbol: ompi_mpi_logical8 error. Then it is possible that the mpi4py is still linked to the mpich (version 3 or lower) library installed in anaconda. If this is the case, one should first conda uninstall mpich and then python -m pip -v install --no-binary :all: mpi4py and if the installation is successful, we can ldd $(python -c 'from mpi4py import MPI;print(MPI.__file__)') to check the linkage of the libmpi.so. Ideally it should points to the openmpi/4.0.4 library or any other version 4.0 mpi library. Alternatively, if you do not want to uninstall the mpich in anaconda, you may install block2 from source using the same mpich library.

Supported operating systems and compilers

  • Linux + gcc 9.2.0 + MKL 2021.4

  • MacOS 10.15 + Apple clang 12.0 + MKL 2021

  • MacOS 10.15 + icpc 2021.1 + MKL 2021

  • Windows 10 + Visual Studio 2019 (MSVC 14.28) + MKL 2021

Using block2 together with other python extensions

Sometimes, when you have to use block2 together with other python modules (such as pyscf or pyblock), it may have some problem coexisting with each other. In general, change the import order may help. For pyscf, import block2 at the very beginning of the script may help. For pyblock, recompiling block2 use cmake .. -DUSE_MKL=OFF -DBUILD_LIB=ON -OMP_LIB=SEQ -DLARGE_BOND=ON may help.

Using C++ Interpreter cling

Since block2 is designed as a header-only C++ library, it can be conveniently executed using C++ interpreter cling (which can be installed via anaconda) without any compilation. This can be useful for testing samll changes in the C++ code.

Example C++ code for cling can be found at tests/cling/hubbard.cl.