January 2014 - 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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non-symmetric Hamiltonians
by Emanuele Levi 30 Jan '14

30 Jan '14

Dear ALPS users, I would like to build a non-symmetric Hamiltonian. To do so I started playing with definitions, defining <SITEOPERATOR name="Sx" site="x"> 1/2*(Splus(x)+Sminus(x)) </SITEOPERATOR> <SITEOPERATOR name="Syy" site="x"> 1/2*(Sminus(x)-Splus(x)) </SITEOPERATOR> and the two Hamiltonians <HAMILTONIAN name="H1"> <PARAMETER name="Kappa" default="0"/> <BASIS ref="spin"/> <SITETERM site="i"> Sz(i)+Kappa*Syy(i) </SITETERM> </HAMILTONIAN> <HAMILTONIAN name="H2"> <PARAMETER name="Kappa" default="0"/> <BASIS ref="spin"/> <SITETERM site="i"> Sz(i)+Kappa*Sx(i) </SITETERM> </HAMILTONIAN> Diagonalizing exactly these Hamiltonians for few sites of an open chain I expect different results, because there's no unitary transformation that connects Sx with Syy (there would be between Sx and Sy, but Syy=-i*Sy). Strangely enough I get the same eigenvalues for both Hamiltonians. Do you know what is the problem here? Am I allowed at all to define antisymmetric operators in ALPS? Thank you in advance for your help. Kindest regards. -- Dr Emanuele Levi emanuele.levi(a)gmail.com

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problems in compiling alps on a Ubuntu 12.04 (64bit) machine
by Emanuele Levi 29 Jan '14

29 Jan '14

Dear all, I am trying to install ALPS on a Ubuntu 12.04 (64bit) machine. I have downloaded all the needed libraries, and then I have downloaded and extracted on my desktop alps-2.2.b1-r7195-src-with-boost. I then move into the folder (which contains the subfolders alps and boost) and give the command sudo cmake -D Boost_ROOT_DIR:PATH=boost/ alps/ I get some errors, here is the output -- The C compiler identification is GNU -- The CXX compiler identification is GNU -- Check for working C compiler: /usr/bin/gcc -- Check for working C compiler: /usr/bin/gcc -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working CXX compiler: /usr/bin/c++ -- Check for working CXX compiler: /usr/bin/c++ -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Compiler version: c++ (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3 -- Build type: Release -- Python interpreter /usr/bin/python -- Python interpreter ok : version 2.7.3 -- PYTHON_INCLUDE_DIRS = /usr/include/python2.7 -- PYTHON_NUMPY_INCLUDE_DIR = /usr/lib/python2.7/dist-packages/numpy/core/include -- PYTHON_SITE_PKG = /usr/lib/python2.7/dist-packages -- PYTHON_LIBRARY = /usr/lib/python2.7/config/libpython2.7.so -- PYTHON_EXTRA_LIBS =-lssl -lcrypto -lssl -lcrypto -L/usr/lib -lz -lpthread -ldl -lutil -- PYTHON_LINK_FOR_SHARED = -Xlinker -export-dynamic -Wl,-O1 -Wl,-Bsymbolic-functions -- ALPS version: 2.2.b1 -- 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 CMake Error at config/FindBoostSrc.cmake:89 (file): file Internal CMake error when trying to open file: /home/emanuele/Desktop/alps-2.2.b1-r7195-src-with-boost/alps/boost/boost/version.hpp for reading. Call Stack (most recent call first): config/FindBoostForALPS.cmake:69 (find_package) CMakeLists.txt:275 (find_package) CMake Error at config/FindBoostSrc.cmake:94 (MATH): math cannot parse the expression: " / 100000": syntax error, unexpected exp_DIVIDE, expecting exp_OPENPARENT or exp_NUMBER (2) Call Stack (most recent call first): config/FindBoostForALPS.cmake:69 (find_package) CMakeLists.txt:275 (find_package) CMake Error at config/FindBoostSrc.cmake:95 (MATH): math cannot parse the expression: " / 100 % 1000": syntax error, unexpected exp_DIVIDE, expecting exp_OPENPARENT or exp_NUMBER (2) Call Stack (most recent call first): config/FindBoostForALPS.cmake:69 (find_package) CMakeLists.txt:275 (find_package) CMake Error at config/FindBoostSrc.cmake:96 (MATH): math cannot parse the expression: " % 100": syntax error, unexpected exp_MOD, expecting exp_OPENPARENT or exp_NUMBER (2) Call Stack (most recent call first): config/FindBoostForALPS.cmake:69 (find_package) CMakeLists.txt:275 (find_package) -- Found Boost Source: boost -- Boost Version: __ -- Adding Boost dir: boost -- Found MPI_C: /usr/lib/openmpi/lib/libmpi.so;/usr/lib/openmpi/lib/libopen-rte.so;/usr/lib/openmpi/lib/libopen-pal.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libnsl.so;/usr/lib/x86_64-linux-gnu/libutil.so;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libdl.so -- Found MPI_CXX: /usr/lib/openmpi/lib/libmpi_cxx.so;/usr/lib/openmpi/lib/libmpi.so;/usr/lib/openmpi/lib/libopen-rte.so;/usr/lib/openmpi/lib/libopen-pal.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libnsl.so;/usr/lib/x86_64-linux-gnu/libutil.so;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libdl.so -- MPI compiler was /usr/bin/mpicxx -- Falling back to CMake provied LAPACK/BLAS detection. -- Looking for dgemm_ -- Looking for dgemm_ - found -- Looking for include files CMAKE_HAVE_PTHREAD_H -- Looking for include files CMAKE_HAVE_PTHREAD_H - 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 -- A library with BLAS API found. -- A library with BLAS API found. -- Looking for cheev_ -- Looking for cheev_ - found -- A library with LAPACK API found. -- LAPACK DEBUG::LAPACK_LIBRARY = /usr/lib/liblapack.so;/usr/lib/libf77blas.so.3gf;/usr/lib/libatlas.so.3gf -- SQLite Library: not found -- Found FFTW: /usr/lib/libfftw3.so -- LPSolve Library: not found -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so -- Could NOT find SZIP (missing: SZIP_LIBRARIES SZIP_INCLUDE_DIRS) -- Found HDF5: debug;/usr/lib/libhdf5_hl.so;/usr/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so;optimized;/usr/lib/libhdf5_hl.so;/usr/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so -- HDF5: /usr/include debug;/usr/lib/libhdf5_hl.so;/usr/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so;optimized;/usr/lib/libhdf5_hl.so;/usr/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND -- Python interpreter /usr/bin/python -- Python interpreter ok : version 2.7.3 -- PYTHON_INCLUDE_DIRS = /usr/include/python2.7 -- PYTHON_NUMPY_INCLUDE_DIR = /usr/lib/python2.7/dist-packages/numpy/core/include -- PYTHON_SITE_PKG = /usr/lib/python2.7/dist-packages -- PYTHON_LIBRARY = /usr/lib/python2.7/config/libpython2.7.so -- PYTHON_EXTRA_LIBS =-lssl -lcrypto -lssl -lcrypto -L/usr/lib -lz -lpthread -ldl -lutil -- PYTHON_LINK_FOR_SHARED = -Xlinker -export-dynamic -Wl,-O1 -Wl,-Bsymbolic-functions -- Numpy include in /usr/lib/python2.7/dist-packages/numpy/core/include -- ALPS XML dir is /opt/alps/lib/xml -- HDF5: /usr/include debug;/usr/lib/libhdf5_hl.so;/usr/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so;optimized;/usr/lib/libhdf5_hl.so;/usr/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND;HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND -- HDF5: /usr/include debug;/usr/lib/libhdf5_hl.so;/usr/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so;optimized;/usr/lib/libhdf5_hl.so;/usr/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND;HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND -- tebd will not be built -- HDF5: /usr/include debug;/usr/lib/libhdf5_hl.so;/usr/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so;optimized;/usr/lib/libhdf5_hl.so;/usr/lib/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libm.so HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND;HDF5_DLL-NOTFOUND;HDF5_HL_DLL-NOTFOUND -- Configuring incomplete, errors occurred! Does anyone know what is going on? Thank you all in advance. Kindest regards. -- Dr Emanuele Levi emanuele.levi(a)gmail.com

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fulldiag_evaluate crashes
by Martin Hohenadler 28 Jan '14

28 Jan '14

Dear all, When running fulldiag_evaluate, I obtain 6 sectors Abort by signal 11 In /tmp/alps-2.2.b1-r7195-src-with-boost/alps/src/alps/ngs/lib/signal.cpp on 104 in segfault /opt/alps/lib/libalps.so.2(_ZN4alps3ngs6signal8segfaultEi+0x38) [0x7f57fbb725d8] /lib/x86_64-linux-gnu/libc.so.6(+0x364a0) [0x7f57f9a6a4a0] /opt/alps/bin/fulldiag_evaluate() [0x441650] /opt/alps/bin/fulldiag_evaluate() [0x44292e] /opt/alps/bin/fulldiag_evaluate(_ZNK14FullDiagMatrixIdE8evaluateERKN4alps10ParametersERKSs+0x1fba) [0x4b3cca] /opt/alps/bin/fulldiag_evaluate(main+0x270) [0x43c000] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f57f9a5576d] /opt/alps/bin/fulldiag_evaluate() [0x43c9d5] Aborted (core dumped) The output of fulldiag itself looks as expected. I am running ALPS 2.2.b1 on Ubuntu 12.04. Thanks for your help, Martin -- ==================================================== Dr Martin Hohenadler ---------------------------------------------------- Institute for Theoretical Physics and Astrophysics University of Würzburg Am Hubland, 97074 Würzburg ---------------------------------------------------- Tel: +49 (0)151 53506248 (mobile) ---------------------------------------------------- email: martin.hohenadler(a)physik.uni-wuerzburg.de web : www.physik.uni-wuerzburg.de/~hohenadler blog : painfulenglish.wordpress.com ====================================================

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Fermionic Hubbard model.
by Vladimir Iglovikov 25 Jan '14

25 Jan '14

Dear ALPS community. I am studying Fermionic Hubbard model. And right now I am using QUEST package from quest-qmc.googlecode.com, Algorithm that is used in it is Determinant Quantum Monte Carlo. I do not like how it scales with lattice size and beta (inverse temperature) and I do not like that you should do extra extrapolation to take of the Trotter errors. I was thinking if some other algorithms do not have these problems. I am trying to use ALPS to do study the same model. [1] I've tried and successfully used Full and Sparse diagonalisation routines and they are great( Small wishes: [1][a] It will be nice if diagonalization code could measure 4 operator variables. [1][b] It will be nice if routines were able to use not only translational symmetries, but also point groups. ) [2] I'v tried to use 'dirloop_sse', but I get "Cannot convert fermionic operator to a bosonic matrix" [3] All tutorials about Monte Carlo, that I found in the ALPS package work either with spin or boson models. So, question is: Is there any Monte Carlo routine that works with Fermionic Hubbard model? Questions not related to Physics: [4] Is there any url, similar to http://docs.python.org, where I can find documentation about pyalps library? Right now I am using help(function_name), but this looks like a bad way to get the information. [5] Is there any bug tracker? Thank you for any help.

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error while running hybridization code
by Hideyuki Miyahara 24 Jan '14

24 Jan '14

Dear all, when i ran dmft-02-hybridization by alpspython tutorial2.py, I got errors shown below. I know that info in dgesv must be zero when dgesv is working well. Did i do something wrong? if possible, please let me know what to do for this error. thank you! ---- output ---- process 0 starting simulation in dgesv: info was not zero. System error code 65280 encountered when executing command: "/opt/alps/bin/hybridization" alps_external_solver_in_LrPRrf alps_external_solver_out_P41wbH /usr/lib/pymodules/python2.7/matplotlib/axes.py:4601: UserWarning: No labeled objects found. Use label='...' kwarg on individual plots. warnings.warn("No labeled objects found. " ------- details of output ----------- dmft parm_beta_6.0 ALPS DMFT framework for the single site impurity problem. For further information see the ALPS DMFT paper: Computer Physics Communications 182, 1078 (2011) copyright (c) 2005-2010 by the ALPS collaboration. Consult the web page for license details. based on the ALPS libraries version 2.2.b1 available from http://alps.comp-phys.org/ copyright (c) 1994-2012 by the ALPS collaboration. Consult the web page for license details. For details see the publication: B. Bauer et al., J. Stat. Mech. (2011) P05001. BANDSTRUCTURE: Semicircular DOS: for flavors 0 and 1 using hopping t =0.707107 using external solver: hybridization GeneralFSHilbertTransformer::initial_G0: calculating non-interacting initial G0_omega GeneralFSHilbertTransformer: AFM version; using: mu=0, h=0.05, beta=6 using general fourier transformer starting iteration nr. 1 running solver. Calling external solver /opt/alps/bin/hybridization as: "/opt/alps/bin/hybridization" alps_external_solver_in_aq4b21 alps_external_solver_out_xaaxdt (effective) U matrix with 2 orbitals: 0 3 3 0 (effective) chemical potential with 2 orbitals: 1.45 1.55 local configuration: 0 empty 1 empty the hybridization function is: 0 -0.227956 -0.272044 1 -0.226407 -0.270224 2 -0.224888 -0.268409 3 -0.223386 -0.266613 4 -0.221901 -0.264835 5 -0.220432 -0.263075 6 -0.21898 -0.261333 7 -0.217543 -0.259609 8 -0.216122 -0.257903 9 -0.214717 -0.256214 ... *** etc *** ... 500 -0.272044 -0.227956 Hybridization Expansion Simulation CT-HYB Part of the ALPS DMFT Project Usage requires citation of the ALPS CT-HYB paper and the ALPS paper Refer to the documentation for more information. process 0 starting simulation in dgesv: info was not zero. System error code 65280 encountered when executing command: "/opt/alps/bin/hybridization" alps_external_solver_in_aq4b21 alps_external_solver_out_xaaxdt dmft parm_beta_12.0 ALPS DMFT framework for the single site impurity problem. For further information see the ALPS DMFT paper: Computer Physics Communications 182, 1078 (2011) copyright (c) 2005-2010 by the ALPS collaboration. Consult the web page for license details. based on the ALPS libraries version 2.2.b1 available from http://alps.comp-phys.org/ copyright (c) 1994-2012 by the ALPS collaboration. Consult the web page for license details. For details see the publication: B. Bauer et al., J. Stat. Mech. (2011) P05001. BANDSTRUCTURE: Semicircular DOS: for flavors 0 and 1 using hopping t =0.707107 using external solver: hybridization GeneralFSHilbertTransformer::initial_G0: calculating non-interacting initial G0_omega GeneralFSHilbertTransformer: AFM version; using: mu=0, h=0.05, beta=12 using general fourier transformer starting iteration nr. 1 running solver. Calling external solver /opt/alps/bin/hybridization as: "/opt/alps/bin/hybridization" alps_external_solver_in_LrPRrf alps_external_solver_out_P41wbH (effective) U matrix with 2 orbitals: 0 3 3 0 (effective) chemical potential with 2 orbitals: 1.45 1.55 local configuration: 0 empty 1 empty the hybridization function is: 0 -0.220582 -0.279418 1 -0.217322 -0.275621 2 -0.214157 -0.27187 3 -0.211057 -0.268192 4 -0.208022 -0.264585 5 -0.205048 -0.261048 6 -0.202135 -0.25758 7 -0.199281 -0.254178 8 -0.196485 -0.250842 9 -0.193746 -0.24757 ... *** etc *** ... 500 -0.279418 -0.220582 Hybridization Expansion Simulation CT-HYB Part of the ALPS DMFT Project Usage requires citation of the ALPS CT-HYB paper and the ALPS paper Refer to the documentation for more information. process 0 starting simulation in dgesv: info was not zero. System error code 65280 encountered when executing command: "/opt/alps/bin/hybridization" alps_external_solver_in_LrPRrf alps_external_solver_out_P41wbH /usr/lib/pymodules/python2.7/matplotlib/axes.py:4601: UserWarning: No labeled objects found. Use label='...' kwarg on individual plots. warnings.warn("No labeled objects found. " hide

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tmp file in DMRG
by hamid mosadegh 23 Jan '14

23 Jan '14

Dear ALPS community, When using DMRG calculation for simulation a large one dimension lattice, A huge temporary file ( over than 500G for L=200 and Hubbard model ) is created. is there any method to reduce this file. Thank you for any help, -- H. Mosadeq Ph.D. student of Physics, Isfahan Univ. of Technology, Isfahan 84156, Isfahan, IRAN

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Eigenvectors in DMRG
by hamid mosadegh 19 Jan '14

19 Jan '14

Dear All I want to evalute fedility using eigenvectors. Is it possible to get eigenvectors in DMRG caculations. Thanks -- H. Mosadeq Ph.D. student of Physics, Isfahan Univ. of Technology, Isfahan 84156, Isfahan, IRAN

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Re: [ALPS-users] specific heat on dirloop_sse
by Tadeusz Wasiutyński 17 Jan '14

17 Jan '14

Thank you, I shall try. tadeusz 2014/1/17 <comp-phys-alps-users-request(a)lists.phys.ethz.ch> > Send Comp-phys-alps-users mailing list submissions to > comp-phys-alps-users(a)lists.phys.ethz.ch > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.phys.ethz.ch/listinfo/comp-phys-alps-users > or, via email, send a message with subject or body 'help' to > comp-phys-alps-users-request(a)lists.phys.ethz.ch > > You can reach the person managing the list at > comp-phys-alps-users-owner(a)lists.phys.ethz.ch > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Comp-phys-alps-users digest..." > > > Today's Topics: > > 1. Re: specific heat on dirloop_sse calculation (Matthias Troyer) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 16 Jan 2014 08:06:10 -0500 > From: Matthias Troyer <troyer(a)phys.ethz.ch> > To: ALPS user list <comp-phys-alps-users(a)lists.phys.ethz.ch> > Subject: Re: [ALPS-users] specific heat on dirloop_sse calculation > Message-ID: <0383E277-FA60-478B-9033-B4782AD75468(a)phys.ethz.ch> > Content-Type: text/plain; charset=utf-8 > > The specific heat can be calculated from the mean expansion order, and the > mean of the squared expansion order. It is proportional to <n^2>-<n>^2-<n>, > when n is the order. You will need to look up the prefactors in the SSE > references. I don't them with me right now. > > Matthias > > On 16 Jan 2014, at 05:10, Tadeusz Wasiuty?ski < > tadeusz.wasiutynski(a)ifj.edu.pl> wrote: > > > Is it possible to calculate specific heat within spin model by > dirloop_sse? From observables list it is not. It looks that <E> is > observable but <E2> is not. Am I right? > > Tadeusz > > > > End of Comp-phys-alps-users Digest, Vol 94, Issue 12 > **************************************************** >

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specific heat on dirloop_sse calculation
by Tadeusz Wasiutyński 16 Jan '14

16 Jan '14

Is it possible to calculate specific heat within spin model by dirloop_sse? >From observables list it is not. It looks that <E> is observable but <E2> is not. Am I right? Tadeusz

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