Updated tests and README

 * Quantum many-body theory in quantum chemistry;

 * Quantum computing simulations;

 * General relativity simulations;

 * Multivariate data analytics;

 * Multivariate data analytics, tensor completion;

 * Tensor-based neural network algorithms.

## Dependencies

```

Compiler (C++11, optional Fortran-2003 for multi-node execution with ExaTENSOR): GNU 8+, Intel 18+, IBM XL 16.1.1+

MPI (optional): MPICH 3+ (recommended), OpenMPI 3+

BLAS (optional): OpenBLAS (recommended), ATLAS (default Linux BLAS), MKL, ACML (not tested), ESSL (not tested)

CUDA 9+ (optional for NVIDIA GPU)

CMake 3.9+ (for build)

Compilers (C++14, Fortran-2003): GNU 8+, Intel 18+, IBM XL 16.1.1+ (not tested)

MPI (optional): MPICH 3+, OpenMPI 4+

BLAS (optional): OpenBLAS (recommended), ATLAS (default Linux BLAS), MKL, ACML (not tested), ESSL (not tested)

CUDA 9+ (optional, NVIDIA GPU only)

cuTensor/cuQuantum (optional, NVIDIA GPU only)

```

For TaProl Parser Development

```

## Linux Build instructions

```

On Ubuntu 16+, for GCC 8+, OpenMPI 3+, and ATLAS BLAS, run the following:

On Ubuntu, for GCC 8+, OpenMPI 4+, and ATLAS BLAS, run the following:

``` bash

$ add-apt-repository ppa:ubuntu-toolchain-r/test

$ apt-get update

$ apt-get install gcc-8 g++-8 gfortran-8 libblas-dev libopenmpi-dev

$ apt-get install gcc-8 g++-8 gfortran-8 libblas-dev liblapack-dev libopenmpi-dev

$ python3 -m pip install --upgrade cmake

```

  For execution on NVIDIA GPU:

  -DENABLE_CUDA=True

   You can adjust the NVIDIA GPU compute capability via setting

   an environment variable GPU_SM_ARCH, for example GPU_SM_ARCH=70 (Volta).

   an environment variable GPU_SM_ARCH, for example:

   export GPU_SM_ARCH=70 (Volta).

  For GPU execution via very recent CUDA versions with the GNU compiler:

  -DCUDA_HOST_COMPILER=<PATH_TO_CUDA_COMPATIBLE_GNU_C++_COMPILER>

  For multi-node execution via MPI:

   also covers its derivatives, for example Spectrum MPI. The MPICH choice

   also covers its derivatives, for example, Cray-MPICH. You may also need to set

  -DMPI_BIN_PATH=<PATH_TO_MPI_BINARIES> in case they are in a different location.

$ make -j install

$ make rebuild_cache

$ make install

```

Note that simply typing `make` will be insufficient and running `make install` is

mandatory, which will install all headers and libraries in the ExaTN install directory

which defaults to ~/.exatn. The install directory is the one to refer to when linking

your application with ExaTN. If you redefine the install directory via CMAKE_INSTALL_PREFIX,

note that the install directory must reside outside the ExaTN source directory.

If you want to link and use ExaTN as part of your application, the helper script

located inside the ExaTN install directory `bin/exatn-config` can be used to

retrieve the necessary C++ compiler flags (`bin/exatn-config --cxxflags`),

your application with ExaTN. If you want to redefine the install directory via

CMAKE_INSTALL_PREFIX, please note that the install directory must reside outside

the ExaTN source directory. If you want to link and use ExaTN as part of your application,

the helper script located inside the ExaTN install directory `bin/exatn-config` can be used

to retrieve the necessary C++ compiler flags (`bin/exatn-config --cxxflags`),

C++ include flags (`bin/exatn-config --includes`), and C++ library linking

flags (`bin/exatn-config --libs`).

flags (`bin/exatn-config --libs`). The latter sometimes includes corrupted

references to some libraries, in which case you will need to examine the

generated string and manually fix it. When linking your application with

ExaTN, you should also add the generated C++ flags to the linking line.

In order to fully clean the build, you will need to do the following:

In order to fully clean the build, you will need to do the following

(from the source root directory of ExaTN):

``` bash

$ cd ../tpls/ExaTensor

$ make clean

$ cd ../../build

$ make clean

$ rm -r ~/.exatn

$ cd ./tpls/ExaTensor

$ make clean

$ cd ../..

$ rm -r build

$ mkdir build && cd build

$ make -j install

$ make rebuild_cache

$ make install

```

-DCMAKE_BUILD_TYPE=Release

-DEXATN_BUILD_TESTS=TRUE

Example of a typical workstation configuration with default Linux BLAS (found in /usr/lib):

Example of a typical workstation configuration with default Linux BLAS (e.g. found in /usr/lib):

cmake ..

-DCMAKE_BUILD_TYPE=Release

-DEXATN_BUILD_TESTS=TRUE

-DBLAS_LIB=MKL -DPATH_INTEL_ROOT=/opt/intel

Example of a typical workstation configuration with default Linux BLAS (found in /usr/lib) and CUDA:

export GPU_SM_ARCH=70

cmake ..

-DCMAKE_BUILD_TYPE=Release

-DEXATN_BUILD_TESTS=TRUE

-DENABLE_CUDA=True -DCUDA_HOST_COMPILER=/usr/bin/g++

Example of a typical workstation configuration with OpenBLAS (found in /usr/local/openblas/lib) and CUDA:

export GPU_SM_ARCH=70

cmake ..

-DCMAKE_BUILD_TYPE=Release

-DEXATN_BUILD_TESTS=TRUE

-DENABLE_CUDA=True -DCUDA_HOST_COMPILER=/usr/bin/g++

Example of a workstation configuration with Intel MKL (with Intel root in /opt/intel) and CUDA:

export GPU_SM_ARCH=70

cmake ..

-DCMAKE_BUILD_TYPE=Release

-DEXATN_BUILD_TESTS=TRUE

-DENABLE_CUDA=True -DCUDA_HOST_COMPILER=/usr/bin/g++

Example of an MPI-enabled configuration with default Linux BLAS (found in /usr/lib) and CUDA:

export GPU_SM_ARCH=70

cmake ..

-DCMAKE_BUILD_TYPE=Release

-DEXATN_BUILD_TESTS=TRUE

-DMPI_LIB=MPICH -DMPI_ROOT_DIR=/usr/local/mpi/mpich/3.2.1

Example of an MPI-enabled configuration with Intel MKL (with Intel root in /opt/intel) and CUDA:

export GPU_SM_ARCH=70

cmake ..

-DCMAKE_BUILD_TYPE=Release

-DEXATN_BUILD_TESTS=TRUE

-DENABLE_CUDA=True -DCUDA_HOST_COMPILER=/usr/bin/g++

-DMPI_LIB=MPICH -DMPI_ROOT_DIR=/usr/local/mpi/mpich/3.2.1

Example of a workstation configuration with OpenBLAS, CUDA and cuQuantum:

export GPU_SM_ARCH=86

cmake ..

-DCMAKE_BUILD_TYPE=Release

-DEXATN_BUILD_TESTS=TRUE

-DBLAS_LIB=OPENBLAS -DBLAS_PATH=/usr/local/openblas/lib

-DENABLE_CUDA=True -DCUDA_HOST_COMPILER=/usr/bin/g++

-DCUTENSOR=TRUE -DCUTENSOR_PATH=/usr/local/cutensor

-DCUQUANTUM=TRUE -DCUQUANTUM_PATH=/usr/local/cuquantum

Example of an MPI-enabled configuration with OpenBLAS, MPI, CUDA and cuQuantum:

export GPU_SM_ARCH=80

cmake ..

-DCMAKE_BUILD_TYPE=Release

-DEXATN_BUILD_TESTS=TRUE

-DBLAS_LIB=OPENBLAS -DBLAS_PATH=/usr/local/openblas/lib

-DENABLE_CUDA=True -DCUDA_HOST_COMPILER=/usr/bin/g++

-DCUTENSOR=TRUE -DCUTENSOR_PATH=/usr/local/cutensor

-DCUQUANTUM=TRUE -DCUQUANTUM_PATH=/usr/local/cuquantum

-DMPI_LIB=OPENMPI -DMPI_ROOT_DIR=/usr/local/mpi/openmpi/4.1.2

Example of an MPI-enabled configuration with OpenBLAS and CUDA on Summit:

export GPU_SM_ARCH=70

CC=gcc CXX=g++ FC=gfortran cmake ..

-DCMAKE_INSTALL_PREFIX=<PATH_TO_YOUR_HOME>/.exatn -DCMAKE_BUILD_TYPE=Release

-DEXATN_BUILD_TESTS=TRUE

-DENABLE_CUDA=True -DCUDA_HOST_COMPILER=/sw/summit/gcc/7.4.0/bin/g++

-DBLAS_LIB=OPENBLAS -DBLAS_PATH=<PATH_TO_YOUR_OPENBLAS>/lib

-DENABLE_CUDA=True -DCUDA_HOST_COMPILER=/sw/summit/gcc/7.4.0/bin/g++

-DMPI_LIB=OPENMPI -DMPI_ROOT_DIR=<PATH_TO_YOUR_SPECTRUM_MPI>

On Summit, you can look up the location of libraries by "module show MODULE_NAME".

```

On Summit, you can look up the location of libraries by "module show <MODULE_NAME>".

```

For GPU builds, setting the CUDA_HOST_COMPILER is necessary if your default `g++` is

not compatible with the CUDA nvcc compiler on your system. For example, CUDA 10 only

supports up to GCC 7, so if your default `g++` is version 8, then you will need to

If the build process fails to link testers at the end, make sure that

the g++ compiler used for linking tester executables is CUDA_HOST_COMPILER.

To link the C++ ExaTN library with your application, use the following command which

will show which libraries will need to be linked:

```

$ ~/.exatn/bin/exatn-config --libs

```

To use python capabilities after compilation, export the library to your `PYTHONPATH`:

```

$ export PYTHONPATH=$PYTHONPATH:~/.exatn

$ git clone --recursive https://github.com/ornl-qci/exatn.git

$ cd exatn

$ mkdir build && cd build

$ FC=gfortran-8 CXX=g++-8 cmake ..

    -DEXATN_BUILD_TESTS=TRUE

$ FC=gfortran-8 CXX=g++-8 cmake .. -DEXATN_BUILD_TESTS=TRUE

$ make install

```

#include "errors.hpp"

//Test activation:

/*

#define EXATN_TEST0

#define EXATN_TEST1

#define EXATN_TEST2

#define EXATN_TEST29

#define EXATN_TEST30

//#define EXATN_TEST31 //requires input file from source

*/

#define EXATN_TEST32

//#define EXATN_TEST33

#define EXATN_TEST33

#ifdef EXATN_TEST0