January 2015 - Comp-phys-alps-users

Inconsistent comment in generate_spline_matrix in the DMFT folder
by Kuangshing Chen 22 Jul '15

22 Jul '15

Hi, The function generate_spline_matrix in fouriertransform.C in the dmft folder shows the comments as follows: // A is the matrix whose inverse defines spline_matrix // // 6 6 // 1 4 1 // 1 4 1 // A = ... // // 1 4 1 // -2 0 0 2 However, the following codes, dense_matrix A = 4*dt/6.*boost::numeric::ublas::identity_matrix<double>(Np1); for (int i=1; i<Np1-1; i++) { A(i,i-1) = dt/6.; A(i,i+1) = dt/6.; } A(0,0) = 1.; A(0, Np1-1) = 1.; A(Np1-1, 0) = -2.*dt/6.; A(Np1-1, 1) = -1.*dt/6.; A(Np1-1, Np1-2) = 1*dt/6.; A(Np1-1, Np1-1) = 2*dt/6.; the red lines will make the matrix looks like // 6 6 // 1 4 1 // 1 4 1 // A = ... // // 1 4 1 // -2 *-1* *1* 2 Is the comment correct or the code correct? Any reference for this algorithm? Thank you, Kuang-Shing Chen

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CMake error when building ALPS 2.1.1
by Guilhem Boeris 06 Feb '15

06 Feb '15

Dear all, I'm trying to build ALPS 2.1.1 with the Intel compiler on a HPC, but I get errors when I run cmake. 1) I run cmake with the command C=icc CXX=icpc cmake -D Boost_ROOT_DIR:PATH=/home/boeris/lib/boost-1.49.0 -DCMAKE_INSTALL_PREFIX=/home/boeris/lib/alps-2.1.1 -D MPI_C=mpicc -D MPI_CXX=mpicxx -D MPI_C_LIBRARIES=/opt/software/intel/impi/5.0.1.035/lib64/lib/libmpi.a -D MPI_CXX_LIBRARIES=/opt/software/intel/impi/5.0.1.035/lib64/libmpicxx.so -D FFTW_LIBRARIES=/opt/software/libraries/fftw3/3.3.4/lib/libfftw3.a -D FFTW_INCLUDE_DIR=/opt/software/libraries/fftw3/3.3.4/include -D HDF5_hdf5_LIBRARY_DEBUG= -D HDF5_hdf5_hl_LIBRARY_DEBUG= -D HDF5_m_LIBRARY_DEBUG= -D HDF5_rt_LIBRARY_DEBUG= -D HDF5_z_LIBRARY_DEBUG= -D SZIP_LIBRARIES=/opt/software/libraries/szip/2.1/lib/libsz.so -D SZIP_INCLUDE_DIRS=/opt/software/libraries/szip/2.1/include -D LAPACK_64_BIT=ON /home/boeris/lib/alps-2.1.1-r6176-src-with-boost/alps I set variables like HDF5_hdf5_LIBRARY_DEBUG to empty strings to avoid errors, as recommended in a previous post (https://lists.phys.ethz.ch/pipermail/comp-phys-alps-users/2013/002300.html) 2) I get errors telling me that variables like MPI_C_LIBRARIES or SZIP_LIBRARIES are missing, even if I tried to define them in the command above. The full output of cmake is copied at the end of the message. I would really appreciate some help ! Regards. ------------ CMAKE OUTPUT ------------ CMake Error: Could not open file for write in copy operation /CMakeSystem.cmake.tmp CMake Error: : System Error: Permission denied CMake Error at /usr/share/cmake/Modules/CMakeDetermineSystem.cmake:182 (configure_file): configure_file Problem configuring file Call Stack (most recent call first): CMakeLists.txt:110 (include) -- The C compiler identification is Intel 15.0.0.20140723 -- The CXX compiler identification is Intel 15.0.0.20140723 -- Check for working C compiler: /opt/software/intel/composer_xe_2015.0.090/bin/intel64/icc -- Check for working C compiler: /opt/software/intel/composer_xe_2015.0.090/bin/intel64/icc -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working CXX compiler: /opt/software/intel/composer_xe_2015.0.090/bin/intel64/icpc -- Check for working CXX compiler: /opt/software/intel/composer_xe_2015.0.090/bin/intel64/icpc -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Build type: Release -- Python interpreter /opt/software/tools/python/2.7.8/bin/python -- Python interpreter ok : version 2.7.8 -- PYTHON_INCLUDE_DIRS = /opt/software/tools/python/2.7.8/include/python2.7 -- PYTHON_NUMPY_INCLUDE_DIR = /opt/software/tools/python/2.7.8/lib/python2.7/site-packages/numpy/core/include -- PYTHON_SITE_PKG = /opt/software/tools/python/2.7.8/lib/python2.7/site-packages -- PYTHON_LIBRARY = /opt/software/tools/python/2.7.8/lib/python2.7/config/libpython2.7.a -- PYTHON_EXTRA_LIBS =-lpthread -ldl -lutil -- PYTHON_LINK_FOR_SHARED = -Xlinker -export-dynamic -- ALPS version: 2.1.1 -- Looking for rpc/rpc.h -- Looking for rpc/rpc.h - found -- Looking for stdarg.h -- Looking for stdarg.h - found -- Looking for sys/stat.h -- Looking for sys/stat.h - found -- Looking for sys/systeminfo.h -- Looking for sys/systeminfo.h - not found -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for unistd.h -- Looking for unistd.h - found -- Looking for windows.h -- Looking for windows.h - not found -- Looking for C++ include valarray -- Looking for C++ include valarray - found -- Looking for Boost Source -- Found Boost Source: /home/boeris/lib/boost-1.49.0 -- Boost Version: 1_49_0 -- Could NOT find MPI_C (missing: MPI_C_LIBRARIES) -- Could NOT find MPI_CXX (missing: MPI_CXX_LIBRARIES) -- MPI compiler was -- The Fortran compiler identification is Intel -- Check for working Fortran compiler: /opt/software/intel/composer_xe_2015.0.090/bin/intel64/ifort -- Check for working Fortran compiler: /opt/software/intel/composer_xe_2015.0.090/bin/intel64/ifort -- works -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Checking whether /opt/software/intel/composer_xe_2015.0.090/bin/intel64/ifort supports Fortran 90 -- Checking whether /opt/software/intel/composer_xe_2015.0.090/bin/intel64/ifort supports Fortran 90 -- yes Falling back to CMake provied LAPACK/BLAS detection. -- Looking for include file pthread.h -- Looking for include file pthread.h - found -- Looking for pthread_create -- Looking for pthread_create - not found -- Looking for pthread_create in pthreads -- Looking for pthread_create in pthreads - not found -- Looking for pthread_create in pthread -- Looking for pthread_create in pthread - found -- Found Threads: TRUE -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- A library with BLAS API found. -- A library with BLAS API found. -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- A library with LAPACK API found. -- SQLite Library: not found -- Found FFTW: /opt/software/libraries/fftw3/3.3.4/lib/libfftw3.a -- LPSolve Library: not found -- Found ZLIB: /usr/lib64/libz.so -- Could NOT find SZIP (missing: SZIP_LIBRARIES SZIP_INCLUDE_DIRS) -- Found HDF5: debug;optimized;/usr/lib64/libhdf5_hl.so;/usr/lib64/libhdf5.so;/usr/lib64/libz.so;/usr/lib64/librt.so;/usr/lib64/libm.so -- HDF5: /usr/include debug;optimized;/usr/lib64/libhdf5_hl.so;/usr/lib64/libhdf5.so;/usr/lib64/libz.so;/usr/lib64/librt.so;/usr/lib64/libm.so HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND -- Python interpreter /opt/software/tools/python/2.7.8/bin/python -- Python interpreter ok : version 2.7.8 -- PYTHON_INCLUDE_DIRS = /opt/software/tools/python/2.7.8/include/python2.7 -- PYTHON_NUMPY_INCLUDE_DIR = /opt/software/tools/python/2.7.8/lib/python2.7/site-packages/numpy/core/include -- PYTHON_SITE_PKG = /opt/software/tools/python/2.7.8/lib/python2.7/site-packages -- PYTHON_LIBRARY = /opt/software/tools/python/2.7.8/lib/python2.7/config/libpython2.7.a -- PYTHON_EXTRA_LIBS =-lpthread -ldl -lutil -- PYTHON_LINK_FOR_SHARED = -Xlinker -export-dynamic -- Numpy include in /opt/software/tools/python/2.7.8/lib/python2.7/site-packages/numpy/core/include -- ALPS XML dir is /home/boeris/lib/alps-2.1.1/lib/xml -- Adding Boost dir: /home/boeris/lib/boost-1.49.0 -- HDF5: /usr/include debug;optimized;/usr/lib64/libhdf5_hl.so;/usr/lib64/libhdf5.so;/usr/lib64/libz.so;/usr/lib64/librt.so;/usr/lib64/libm.so HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND;HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND CMake Warning (dev) at src/alps/CMakeLists.txt:85 (target_link_libraries): Link library type specifier "debug" is followed by specifier "optimized" instead of a library name. The first specifier will be ignored. This warning is for project developers. Use -Wno-dev to suppress it. -- HDF5: /usr/include debug;optimized;/usr/lib64/libhdf5_hl.so;/usr/lib64/libhdf5.so;/usr/lib64/libz.so;/usr/lib64/librt.so;/usr/lib64/libm.so HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND;HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND -- tebd will not be built -- Configuring incomplete, errors occurred! See also "/home/boeris/lib/build-alps/CMakeFiles/CMakeOutput.log". See also "/home/boeris/lib/build-alps/CMakeFiles/CMakeError.log".

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Setting thermalization after simulation is done
by Peter Bröcker 29 Jan '15

29 Jan '15

Dear ALPS developers, I am trying to set the thermalization of observables after my simulation is done. I was able to check whether an observable admits this operation with alps::RealObsevaluator test = obs["Test"]; cout << test.can_set_thermalization() << endl; A direct check on obs["Test"] did not work. If I now want to actually set the thermalization, the code doesn't compile for any of the following possibilities: 1. test.set_thermalization(5000); 2. obs["Test"].set_thermalization(5000); 3. alps::RealObservable o = obs["Test"]; o.set_thermalization(5000) How do I do this properly? I would actually prefer to do it in python, but I couldn't yet find any info if that is possible at all. Best regards, Peter

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unable to measure entropy in MPS code
by Amir M.Aghaei 17 Jan '15

17 Jan '15

Hi, I have this problem that I can't enable the measurement of entropy (Von-Neumann entropy) in the MPS code. I am even using the the same code in Tutorial and adding only the line: 'MEASURE[Entropy]' : 1, to the parameters in python code, but still the output doesn't have the measurement of entropy in it. Same is true for EnergyVariance. It would be wonderful if someone can tell me what I am doing wrong. Regards, Amir

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the entanglement Hamiltonian
by hamid mosadegh 05 Jan '15

05 Jan '15

Dear ALPS user I want to calculate the left reduced density matrix \rho_L=Tr_R |\Phi><\Phi| using DMRG and then evaluate the entanglement spectrum consists of the energies of the entanglement Hamiltonian H_E=-Ln(\rho_L) But we don't have direct access to the many body wave function in the DMRG calculations using ALPS. Is there any way to evaluate these parameters in the DMRG calculations using ALPS? Thanks -- H. Mosadeq Shahr-e-Kord University (SKU), Shahr-e-Kord , Iran

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