- Comp-phys-alps-users - lists.phys.ethz.ch

Is entropy measurement available in MPS_OPTIM of ALPS Prerelease 2.3.0?
by Desmond 28 Jun '17

28 Jun '17

Hi Everyone, >From previous discussions and the documentations, I know that there is a hidden function in MPS_OPTIM that can measure the von Neumann entropy and n=2 Renyi entropy. I am wondering if this function is working in the binary code of ALPS Prerelease 2.3.0. When I include "'MEASURE[Entropy]' :1," in my input file, I see at the final stage of the calculation, there is a message "calculating vN entropy" on display. However, I could not find any result related to the vN entropy in the output file. I am wondering if I did something wrong or I need to compile a newer version that is not available in binary code. Thank you in advance! Desmond

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structure factor of lattice containing multi-sites in one unit cell
by 郭怀明 13 Jun '17

13 Jun '17

Dear all, Recently I use SSE QMC to perform a calculation of Bose-Hubbard model. The lattice I consider is basically a square lattice, but I use a plaquette containing four sites as a unit cell. I want to use structure factor to characterize possible CDW charge order. On normal square lattice, the momentum (\pi,\pi) can be chosen. However for the unit cell I chosen,how can I characterize the same CDW order? A similar case is Bose-Hubbard model on honeycomb lattice, what momentum is chosen for characterizing a CDW with staggered occupying the two inequivalent sites? Thank you very much! Sincerely, Huaiming Guo

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Conversion of Temperature to Kelvin
by Bheema Lingam Chittari 05 Jun '17

05 Jun '17

Dear Users, What is the conversion to the temperature in the plots to Kelvin units. What I understood is, the T units in the plots are in energy units (meV), to convert that to Kelvin units is just to divide the T values in meV by 0.0861 meV/K (1/k_B value in meV/K). Is this correct way? is there any method to do it? Is there any available method to plot Temperature in Kelvin units after the calculations within Python without any post processing. Thank you Dr. Bheema Lingam Chittari Post Doctoral Researcher, Room No:14-115, Department of Physics, University of Seoul, 163 Seoulsiripdae-ro, Dongdumen-gu, Seoul, South Korea

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Considering J values for nn, nnn, nnnn in honeycomb lattice
by Bheema Lingam Chittari 02 Jun '17

02 Jun '17

Dear Users, I would like to define three different J values for nearest neighbour (nn) next nearest neighbour (nnn) next to next nearest neighbour (nnnn) for honeycomb lattice. If I define J0, J1, J2 to the existing honeycomb lattice model (which is available in source files), is these are nothing but J values for nearest neighbour (nn) next nearest neighbour (nnn) next to next nearest neighbour (nnnn) for honeycomb lattice?. In other way, J0, J1, J2...... are they represent the nearest neighbour J values?? I did not got any information how J0, J1, J2..... will be considered in exiting lattices Please clarify Thank you Dr. Bheema Lingam Chittari Post Doctoral Researcher, Room No:14-115, Department of Physics, University of Seoul, 163 Seoulsiripdae-ro, Dongdumen-gu, Seoul, South Korea

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problem in reading custom-lattice.xml
by Bheema Lingam Chittari 02 Jun '17

02 Jun '17

Dear Users, Recently, I started using ALPS for Classical Monte Carlo with Python interface. I would like to do calculations for square-lattice with 1st (vertical), 2nd (horizantal) and 3rd (diagonal) nearest neighbours interactions J0, J1, J2. For the I have created a square-lattice.xml for 4x4 lattice. If I run the code in jupyter notebook, i am getting following error: parsing task files ... could not find graph/lattice specified in parameters: name was: 'Square_lattice' Please help me to find the error (I mean the xmal file written properly?), Do I need to do before I have to use my own xml file? My code is as follows: -------------------------------------------------------------------------------------------------------------------------------------------------------------------- import pyalps import matplotlib.pyplot as plt import pyalps.plot parms = [] for l in [16]: for t in [1, 1.5, 2, 2.5, 3, 3.5, 4, 4.5, 5, 5.5, 6, 6.5, 7, 7.5, 8, 8.5, 9, 9.5, 10, 11, 12, 13, 14, 15]: parms.append( { 'LATTICE_LIBRARY' : "./Square-lattice.xml", 'LATTICE' : "Square_lattice", 'T' : t, 'S' : 2.62, 'J0' : 0.52 , 'J1' : -0.09 , 'J2' : 0.86 , 'THERMALIZATION' : 1000, 'SWEEPS' : 400000, 'UPDATE' : "local", 'MODEL' : "Ising", 'L' : l } ) input_file = pyalps.writeInputFiles('Square_isg',parms) pyalps.runApplication('spinmc',input_file,Tmin=10) pyalps.evaluateSpinMC(pyalps.getResultFiles(prefix='Square_isg')) data = pyalps.loadMeasurements(pyalps.getResultFiles(prefix='Square_isg'),['|Magnetization|', 'Specific Heat']) magnetization_abs = pyalps.collectXY(data,x='T',y='|Magnetization|',foreach=['L']) spec_heat = pyalps.collectXY(data,x='T',y='Specific Heat',foreach=['L']) #make plots plt.figure() pyalps.plot.plot(magnetization_abs) plt.xlabel('Temperature $T$') plt.ylabel('Magnetization $|m|$') plt.legend() plt.title('2D Ising model') plt.figure() pyalps.plot.plot(spec_heat) plt.xlabel('Temperature $T$') plt.ylabel('Specific Heat $c_v$') plt.legend() plt.title('2D Ising model') plt.show() ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ my xml file is below: ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ <LATTICES> <LATTICE name="Square_lattice" dimension="2"> <PARAMETER name="a" default="1"/> <PARAMETER name="b" default="1"/> <BASIS> <VECTOR>a 0</VECTOR> <VECTOR>0 b</VECTOR> </BASIS> <RECIPROCALBASIS> <VECTOR>2*pi/a 0</VECTOR> <VECTOR>0 2*pi/b</VECTOR> </RECIPROCALBASIS> </LATTICE> <UNITCELL name="simple2d" dimension="2" vertices = "4"> <VERTEX><COORDINATE> 0.0 0.0</COORDINATE></VERTEX> <VERTEX><COORDINATE> 0.5 0.0</COORDINATE></VERTEX> <VERTEX><COORDINATE> 0.0 0.5</COORDINATE></VERTEX> <VERTEX><COORDINATE> 0.5 0.5</COORDINATE></VERTEX> <EDGE type="0"><SOURCE vertex="1" offset="0 0"/><TARGET vertex="2" offset="0.5 0"/></EDGE> <EDGE type="1"><SOURCE vertex="1" offset="0 0"/><TARGET vertex="3" offset="0 0.5"/></EDGE> <EDGE type="2"><SOURCE vertex="1" offset="0 0"/><TARGET vertex="4" offset="0.5 0.5"/></EDGE> </UNITCELL> <LATTICEGRAPH name = "Square_lattice 4x4" > <FINITELATTICE> <LATTICE ref="Square_lattice"/> <EXTENT dimension="1" size="4"/> <EXTENT dimension="2" size="4"/> <BOUNDARY type="periodic"/> </FINITELATTICE> <UNITCELL ref="simple2d"/> </LATTICEGRAPH> </LATTICES> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Thank you in advance Dr. Bheema Lingam Chittari Post Doctoral Researcher, Room No:14-115, Department of Physics, University of Seoul, 163 Seoulsiripdae-ro, Dongdumen-gu, Seoul, South Korea

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import pyalps.cthyb ImportError: No module named cthyb
by Petar Bakalov 30 May '17

30 May '17

Hello, I've been using ALPS for a while (mostly the CT-HYB solver). Now we are trying to compile ALPS from source on a larger (Red Hat) cluster and we've encountered an issue. The installation proceeds mostly fine (except that test 137 python_mcanalyze fails at "make test"), but the cthyb module is missing from pyalps. i.e.: import pyalps works, but import pyalps.cthyb produces ImportError: No module named cthyb We also noticed that the hybridization binary is missing from install/bin The same installation protocol worked on another machine, so we are somewhat mystified. Where could the problem be? We are using ALPS version 2.2.0b4 alps-2.2.b4-src-with-boost.tar.gz <http://alps.comp-phys.org/static/software/releases/alps-2.2.b4-src-with-boo…> and basically follow the instructions here: http://alps.comp-phys.org/mediawiki/index.php/Building_ALPS_from_source#Bui… Best regards, Petar

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correlation functions using bond operators
by Robertson Esperanza 23 May '17

23 May '17

Hello, Thanks for all the previous help. What I've done so far is measuring correlation functions using site opertors, now I'm dealing with bond operators. For mps_optim, it seems that i can only measure correlations between single-term bond operators. For example: op1 = c_dagup(x)* c_up(y) op2 = c_dagdown(x)*c_down(y) and I can do MEASURE_HALF_CORRELATIONS['op_corr'] = op1:op2. From the results, it seems that it returns x = [i, i+1, j, j+1], y = some value I am dealing with a 10 site chain, but i only got results (for i=0) j= 2,...,8. How can i calculate the same correlation functions for j = 0, 1, and 9? Regards, Robbie

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Re: [ALPS-users] execution time of example/parapack/exchange
by Synge Todo 17 May '17

17 May '17

Dear Dominik, The parapack scheduler supports parallel workers. You can run the exchange worker in parallel by using multiple threads or processes provided that 1. the parameters are given by XML files instead of the standard input, and (running with standard input is for debugging or testing) 2. multiple threads are assigned to each worker by using -p (--threads-per-clone) option (default is -p 1). Please try, e.g., $ parameter2xml exchange.ip $ mpirun -np 4 ./exchange --mpi --threads-per-clone 4 exchange.ip.in.xml Best, Synge > From: Dominik Schildknecht <dominik.schildknecht(a)psi.ch> > Subject: [ALPS-users] execution time of example/parapack/exchange > Date: 16 May 2017 at 01:48:28 GMT-7 > To: <comp-phys-alps-users(a)lists.phys.ethz.ch> > Reply-To: comp-phys-alps-users(a)lists.phys.ethz.ch > > Dear all, > > I was testing your example in example/parapack/exchange with the > exchange.ip modified to only test the ising case, however with more > sweeps, to test the time spent. > > I know that the parallel_exchange_worker gets called (visible via the > line "EXMC: number of replicas on each process = 2 2", which will only > be outputted by the parallel_exchange_worker). I would by this output > assume that different replicas get distributed over the cores,. > > The time spent in the simulation however stays the same irrespective of > the number of processes I provide to MPI or not even call the MPI > library at all. > > I call the function in the following way: > > mpirun -np 2 ./exchange --mpi < exchange.ip > > resp. > > ./exchange < exchange.ip > > Do I miss an important argument in the input file / command line > argument, that prevents the parallel execution of replicas? > > Best, > Dominik > > -- > Paul Scherrer Institut > Dominik Schildknecht > PhD Student > WHGA/129 > CH-5232 Villigen-PSI > Phone: +41 56 310 55 68 > > > > > ---- > Comp-phys-alps-users Mailing List for the ALPS Project > http://alps.comp-phys.org/ > > List info: https://lists.phys.ethz.ch//listinfo/comp-phys-alps-users > Archive: https://lists.phys.ethz.ch//pipermail/comp-phys-alps-users > > Unsubscribe by writing a mail to comp-phys-alps-users-leave(a)lists.phys.ethz.ch. >

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execution time of example/parapack/exchange
by Dominik Schildknecht 16 May '17

16 May '17

Dear all, I was testing your example in example/parapack/exchange with the exchange.ip modified to only test the ising case, however with more sweeps, to test the time spent. I know that the parallel_exchange_worker gets called (visible via the line "EXMC: number of replicas on each process = 2 2", which will only be outputted by the parallel_exchange_worker). I would by this output assume that different replicas get distributed over the cores,. The time spent in the simulation however stays the same irrespective of the number of processes I provide to MPI or not even call the MPI library at all. I call the function in the following way: mpirun -np 2 ./exchange --mpi < exchange.ip resp. ./exchange < exchange.ip Do I miss an important argument in the input file / command line argument, that prevents the parallel execution of replicas? Best, Dominik -- Paul Scherrer Institut Dominik Schildknecht PhD Student WHGA/129 CH-5232 Villigen-PSI Phone: +41 56 310 55 68

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Long-range electrostatic interactions - Ewald Summation
by McMahon, Andrew P 14 May '17

14 May '17

Hi all, Forgive previous email, have now installed the ALPS package and I have tutorials etc running. I am trying to develop a classical Monte Carlo simulation with long range dipole-dipole interactions, the energy of which will be calculated through an Ewald summation - does anyone have any advice on how best to approach this through ALPS (I don't want to reinvent the wheel if there is already a way to do it in the package)? I suppose I can just create my own classes and energy methods in a similar fashion to this example http://alps.comp-phys.org/mediawiki/index.php/Tutorials:Code-01_Python, where the developer defines the energy update, is this how you would recommend I do it? I'm trying to think of the most efficient way from a development point of view. Thanks all, great package by the way, Andy McMahon. ----------------------------------------------- Andrew P. McMahon Theory and Simulation of Materials Imperial College London andrew.mcmahon13(a)imperial.ac.uk ------------------------------------------------

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