CASINO manual - Theory of Condensed Matter

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Most people are ‘standard users’ whose casino distribution does not contain the full documented source code; people who need to read the source with a view to developing new features will require a ‘developer’ password to obtain a version with the full documented source. Please ask if you need one of these. 5.1.2 Unpacking the distribution • Change to the directory where you want the distribution to live (this is usually assumed to be your home directory, but it need not be). • Remove/rename any existing CASINO directory. • Unpack the CASINO vxxx.tar.gz distribution (‘tar xvfz CASINO vxxx.tar.gz’). result in a new directory called CASINO containing the casino distribution. This will • If you want to maintain different versions of the code, it may be useful to rename the CASINO directory to be something like CASINO v2.11.378 and set up a symbolic link called CASINO which points to it (‘ln -s CASINO v2.11.378 CASINO’). There is a casino utility update src which will do this for you—just type, e.g., update src 2.11.378 in a directory containing a CASINO v2.11.378.tar.gz archive. 5.1.3 Preliminary configuration of the machine You need to ensure that the machine has all the relevant software installed (Fortran, C, and possibly C++ compilers, an MPI library etc.) For machines administered by other people, this should have been done for you. Refer to the CASINO/FAQ file for notes on the preliminary configuration of machines that you administer yourself. This advice is duplicated online at http://www.tcm.phy.cam.ac.uk/~mdt26/casino_faq. txt. The install script can help you with installing required software using the package manager (choose the [i] option). 5.1.4 Finding or creating the arch file AUTOMATIC PROCEDURE The install script can largely do this for you. The options which concern finding or creating the arch file are [a], [p], [n] and [s]. First of all, try the ‘Auto detect’ [a] option. The install script may detect an exact match for the particular machine you’re running on (i.e., someone else has already set casino up on it)—in which case, after you accept its recommendation, casino will simply work. The script can also suggest generic similar machines on which you can base your installation. Alternatively, if you know which CASINO ARCH you want, you can simply type in its name after selection of the [p] option. Choosing the [n] option will take you through a guided procedure for creating your own personalized arch file (make sure you have the machine’s documentation handy so you can answer the questions the script will ask you). The result of this will be the arch file describing your machine that will be placed in the CASINO/arch/data directory (see below); new arch files can be emailed to the casino developers for permanent inclusion in the distribution. On extremely complicated machines the arch file produced by install may need to be tweaked by hand. Multiple alternative configurations are supported. This includes setting up casino for use with multiple compilers—each of which will have its own arch file. One may also create set-ups where multiple machines share the installation directory, such as different-architecture queues on the same cluster, or workstations sharing their home directories over a networked file system. For the latter case, run the installer on one machine of each relevant type to set it up. Once you have all your CASINO ARCHs defined, you may sort them into a preferred order (perhaps to indicate a preferred compiler) or remove them using the [s] option. 6
Your defined setup can then be permanently saved using the [q] option. If you’re running in a bash shell, the list of defined CASINO ARCHs will be stored in a hidden .bashrc.casino file in your home directory, which will be sourced from your .bashrc every time you log in. The install script also works if you use the tcsh or csh shells—though without the facility to change CASINO ARCHs described below. Support for other shells is not provided. The .bashrc.casino file defines a ‘casinoarch’ function, which will allow you to switch between defined CASINO ARCHs. For example, on the current (Jan 2013) fastest machine in the world—the Cray XK7 ‘Titan’ at Oak Ridge National Laboratory—there are four defined CASINO ARCHs: • linuxpc-gcc-pbs-parallel.titan.arch (397.20 sec.) • linuxpc-cray-pbs-parallel.titan.arch (456.63 sec.) • linuxpc-ifort-pbs-parallel.titan.arch (477.75 sec.) • linuxpc-pgf-pbs-parallel.titan.arch (490.10 sec.) referring to the four different available compilers (Gnu, Cray, Intel, Portland), and where the time quoted is the time required to run a test DMC run (you can see it’s worth paying attention to doing tests to see which compiler produces the fastest executable!). You can switch between these four arch files by typing ‘casinoarch gcc’, ‘casinoarch cray’, ‘casinoarch ifort’, or ‘casinoarch pgf’. As an example of what using casino’s automated utilities saves you, note that Titan requires ‘modules’ to be loaded and unloaded to set up particular programming environments with different compilers. Both ‘make’ and the casino run script ‘runqmc’ will do this automatically on detecting the current ‘CASINO ARCH’, so there is no need for the user to understand or interact with the module system at all. More details of all the above procedures are given in the section ‘The CASINO ARCH system’ below. MANUAL PROCEDURE If you don’t wish to use a magic script (though we strongly suggest you do), then you may attempt the following manual installation. For most machines, a suitable CASINO ARCH data file will already exist in the /arch/data directory. If you have installed casino before, you likely know which one it is. You may also look through the data files manually to see which one is likely to correspond to your machine. If your machine is similar to, but not identical, to one already set up, then you may borrow one of the data files and suitably modify it (see the instructions below and in Appendix 5). Assuming, for example, that your CASINO ARCH is ‘linuxpc-ifort’, then you need to set this as a permanent environment variable in your shell. If you use, for example, the bash shell then you need to add something like export CASINO_ARCH=’linuxpc-ifort’ to your .bashrc file, and then source ∼/.bashrc. 5.1.5 Compiling the code Once you have sorted out the arch file, you may compile the code and the utilities in two different ways. AUTOMATIC PROCEDURE Run the install script as before and this time select the [c] option (‘Compile casino for already-configured CASINO ARCHs’). The script will respond with a list of defined CASINO ARCHs and the following text (using the Titan machine as an example): The following CASINO_ARCHs are configured (it is possible that not all of them can be compiled from this machine depending on your set-up): [1] linuxpc-gcc-pbs-parallel.titan [2] linuxpc-cray-pbs-parallel.titan [3] linuxpc-ifort-pbs-parallel.titan 7
Page 1 and 2: CASINO User’s Guide Version 2.13
Page 3 and 4: 8.6 GAUSSIAN94/98/03/09 . . . . . .
Page 5 and 6: 29.2 Fourier transformation of CASI
Page 7 and 8: 1 Introduction casino is a computer
Page 9 and 10: 3.2 Legal stuff casino is given awa
Page 11: - Grossman-Mitas DMC-DFT molecular
Page 15 and 16: - : perform compilation (default).
Page 17 and 18: 6 Introductory user’s guide: how
Page 19 and 20: ATOM BASIS TYPE The basis used to r
Page 21 and 22: ENVMC v0.60: Script to extract VMC
Page 23 and 24: Std. err. in the mean DMC energy (a
Page 25 and 26: Jastrow factor from each cycle of t
Page 27 and 28: V(x) Ψ init (x) τ{ t Ψ 0 (x) x T
Page 29 and 30: the energy becomes roughly constant
Page 31 and 32: many cores, time limits etc, which
Page 33 and 34: Set the verbosity level of the mach
Page 35 and 36: 6.7 How to run coupled DFT-DMC mole
Page 37 and 38: unqmcmd --startqmc=M Start the chai
Page 39 and 40: config.out This is the name under w
Page 41 and 42: ‘slater-type’: use Slater-type
Page 43 and 44: CUSTOM SPAIR DEP (Block) This input
Page 45 and 46: initial configurations come from DM
Page 47 and 48: DTDMC (Real) Time step for DMC run
Page 49 and 50: FORCES INFO (Integer) Controls the
Page 51 and 52: nucleus is assumed to lie at the or
Page 53 and 54: MOVIECELLS (Logical) If F then casi
Page 55 and 56: OPT MAXITER (Integer) Largest permi
Page 57 and 58: of G vectors and discards all those
Page 59 and 60: half a million cores, it may be des
Page 61 and 62: VM REWEIGHT (Logical) If vm reweigh
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default this is 0 hartree. It shoul
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A very detailed specification of th
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-1 0 0 1 1 1 1 1 1 1 0 2 1 0 1 2 Pa
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cusp conditions; otherwise, only th
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Detailed information about each of
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|k| (outermost). Hence one can spec
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large and the wave function is near
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R(i) in atomic units 0.000000000000
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2. The charge-density Fourier coeff
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c_767: [ 996 ] ... Compressed expan
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valence charges for each atom %%%%%
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1988). This can be found online. An
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1.3813695578425E+00 1.3957621401173
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PWSCF Method: DFT DFT Functional: u
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0.125203784849961E-01 0.13042462855
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3.3000000000000E+00 2.0000000000000
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Potential Number of grid points 200
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9. Clearly, the total number of pos
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EBEST (DMC only) Best estimate of t
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Use G-vector set 1 Number of sets 2
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1000.0 rho_a(G)*rho_b(-G) 16.0 4.12
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total weight must always be include
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The exporter does not currently wor
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8.4.2 Generating gwfn.data files wi
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After successfully running properti
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% mv Test.FChk dna.Fchk run gaussia
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• By default, gaussian uses spin
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Routine Purpose qmc write Writes th
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not the case the defaults can be ch
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8.10 TURBOMOLE Website: www.turbomo
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• crysgen06/09, crystaltoqmc: The
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• quickblock: Simple reblocking u
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• In Movie Settings choose Trajec
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the move rejection probability is h
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This leads to the single-electron d
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In the UNR [19] scheme the modified
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13.7 Evaluating expectation values
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Population-control catastrophes sho
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where u k has the periodicity of th
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Although the constraint equations a
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18 Wave-function updating Consider
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19.2 Evaluating the nonlocal pseudo
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of a unit point charge at r j in ev
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19.4.3 1D Coulomb interaction Coulo
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To investigate whether the extrapol
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correlations, such as might be enco
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where n is the order of the expansi
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terms by definition, and it can be
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which is therefore independent of r
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where the local energy, E L , is E
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Another variant of variance minimiz
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The energy minimization method used
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valid. The first problem, which ari
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• Is emin min energy too high? Th
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It may be activated by setting vmc
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that the number of configuration mo
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• It is possible to use blip orbi
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0.5 0.5 0.0 particle 1 det 1 : 9 or
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The clearup twistav script can be u
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In the infinite system limit, the s
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Note that this has the k −2 diver
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• The effective time step, Eq. (3
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1 2 H He 1.00794 4.00260 3 4 5 6 7
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and the Dirac delta function is δ(
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33.2.2 Atomic densities K eywords:
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The spin-density matrix is a two-by
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33.3.3 Homogeneous and isotropic sy
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33.4 Structure factor and spherical
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33.5 One-body density matrix, two-b
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[ where the approximation ρ (1)T
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The figure shows the localization l
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with F HFT mix = − F P mix = −
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The input keyword to activate the c
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To each walker r j , we assign a li
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37 Magnetic fields and the fixed-ph
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38 Analysis of the performance of C
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the orbitals, α = 2 [11]. The use
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39.2 Implementation basics and perf
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• Use ‘endif’ and ‘enddo’
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• Evidence of testing on serial a
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B Appendix 2: Automatic testing of
Page 225 and 226:
• Delete any eepot.data and densi
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* "Generic" CASINO_ARCHs are intend
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- ‘head -n 1 /etc/redhat-release
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for a single job in an ensemble of
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inary executable. CASINO does not r
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otherwise. The following tags are o
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[2] V.R. Saunders, R. Dovesi, C. Ro
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[50] W. Janke, Statistical Analysis
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CASINO manual - Theory of Condensed Matter

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