CASINO manual - Theory of Condensed Matter

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[4] linuxpc-pgf-pbs-parallel.titan At the prompt below enter the numbers corresponding to the CASINO_ARCHs you would like to compile, separated by spaces. You can specify which optional compile-time features to enable appending ’:’ to each number. Available include: - ’Openmp’ for building OpenMP support - ’Shm’ for building the SMP shared-memory facility (of most use for calculations with blip or Gaussian basis sets) - ’OpenmpShm’ for building a version with both features enabled One may thus type ‘1’ to compile with the gcc compiler, ‘2’ to compile with the Cray compiler, etc. One may compile special versions such as the shared-memory version of casino with the gcc compiler by typing ‘1:Shm’. We recommend that this automatic procedure is used, essentially for three reasons: • One can build multiple casino executables with a single typed command such as ‘1 1:Shm 1:Openmp 1:OpenmpShm 2 3:debug 4:Shm’. • The install script will run make in parallel as far as it can over multiple cores (this can of course be done on the command line, but the user may not know how). • On some obscure Unix machines, the default version of ‘make’ will work with a sufficiently different syntax that the casino Makefile is not interpreted correctly. The install script will know to run an alternative version of make which we know works, such as GNU’s ‘gmake’ whereas just typing ‘make’ on the command line will not work. MANUAL PROCEDURE The alternative manual procedure is to sit in the base casino directory and type ‘make’. Different versions of the code may be compiled, e.g., by: make : standard version with optimizing compiler flags make debug : standarc version with debug compiler flags make Shm : shared memory version with optimizing compiler flags make Shm/debug : shared memory version with debug compiler flags make Openmp : OpenMP version with optimizing compiler flags make Openmp/debug : OpenMP version with debug compiler flags make OpenmpShm : OpenMP and Shm version with optimizing compilerflags etc.. Note that the Makefile also supports all-lower-case versions of the above (e.g., make shm, make openmpshm, etc.), even though these are less legible. The make procedure is fully documented in the preamble of the file src/Makefile. More generally, it works as follows: Generic form of target: /. where can be: - opt : use full optimization (default). - debug: use debugging compiler flags. - dev : use full optimization, but keep object files and binary separate from ’opt’ version. - prof : use profiling compiler flags (if a profiler is available). can be: - NoFeatures: no special features (default). - Openmp : build OpenMP support. - Shm : build SHM support. - OpenmpShm : build OpenMP and SHM support (currently broken). and can be: 8
- : perform compilation (default). - clean : remove object files. - vclean : remove object files and binaries. E.g., one can type: make make opt make NoFeatures make NoFeatures/opt make nofeatures/opt to the same effect. For the ’clean’ and ’vclean’ targets, ’all’ can be used to refer to all features or versions, e.g.: make all.clean # same as ’make NoFeatures/all.vclean’ make all/dev.vclean make Openmp/all.vclean make openmp/all.vclean make all/all.vclean You can also type ‘make info’ in the base directory to get a print out of all the compilers and compiler flags that casino will use, without invoking any actual compilation. To run the code you need to add the $HOME/CASINO/bin qmc directory to your shell path, e.g., through (bash): export PATH="$PATH:/YOUR_HOME_DIRECTORY/CASINO/bin_qmc" so that your shell can pick up all the executable casino utilities. automatically). (The install script will do this 5.1.6 Running the code You run the code using the ‘runqmc’ script (see section 6.6). This script is able to access all the run time information in the arch file to determine how to run jobs on your machine - even to the extent of loading modules, writing batch scripts, and submitting them for you. You can run the various utilities just by typing their name. 5.2 The CASINO ARCH system In this section, we give further details of how some of these things work. As already stated, casino determines what kind of computer you are running on by looking at the value of the Unix environment variable CASINO ARCH, which must be defined in your shell session. The ‘arch/data’ subdirectory of the casino distribution contains architecture data files which define system-specific parameters for compiling and running the code. Include files in this directory are named CASINO ARCH.arch, and contain information about which set of parameters to use, including compiler name, compiler flags, library locations, how to submit jobs, etc. CASINO ARCH should be set permanently on your machine, and will be re-used when installing future versions. While there is no fundamental difference between CASINO ARCHs, we define two conceptual types for convenience, which simply differ in purpose and naming convention: • ‘Generic’ CASINO ARCHs are intended to represent a class of systems. Their name is typically of one of these forms: - Single-processor workstations: - e.g. linuxpc-ifort - Multi-processor workstations: 9
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 and 12: - Grossman-Mitas DMC-DFT molecular
Page 13: Your defined setup can then be perm
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
Page 63 and 64: 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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