CASINO manual - Theory of Condensed Matter

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points to be used (1000 is a good bet); for pwscf the number of points is given in the pw2casino.dat file (the keyword ‘n points for test’). Finally, blip will ask you whether you wish to calculate the kinetic energies of your orbitals (in the plane-wave and blip representations). Obviously, the kinetic energies should be in good agreement. This test can take some time to run, however, and is often skipped. When casino is run, the formatted bwfn.data file is converted into the unformatted and much smaller bwfn.data.bin file. If you update the formatted bwfn.data file then please be sure to delete the bwfn.data.bin file(s); otherwise the bwfn.data.bin file(s) will be read and the (updated) bwfn.data file will be ignored. An older format binary blip file—bwfn.data.b1—is still supported. Note that pwscf can bypass the conversion to binary step in casino, as it is capable of producing single bwfn.data.b1 files directly (in fact, it does this by default). It is intended that pwscf will presently be converted to produce .bin files instead of .b1, and by the time you read this, that may have already been done. If your machine has CPUs with multiple cores, the set of blip (or Gaussian) coefficients can be shared among the cores in each CPU, thus saving a significant amount of memory. This feature, which is implemented for both unix System V Inter-Process Communication and POSIX shared memory, must be enabled at compile-time by setting in the relevant Makefile include files the flags NEED SHM to yes and CPP FLAGS SHM to -DSHM SYSV or -DSHM POSIX for System V or POSIX version, respectively. (Once set up correctly. Just type ‘make shm’ or ‘make openmpshm’.) The gain in speed with respect to plane waves should be of the order of N PW /64, where N PW is the number of plane waves in the plane-wave basis. Localized plane-wave orbitals can also be represented in terms of blips, using the blip conversion utility. This is discussed in Sec. 27. 10 Utilities provided with the CASINO distribution A large variety of little programs which do useful things are provided in the ~/CASINO/utils/ directory. Although you should probably refer to the README files in each of the subdirectories for up-to-date and more comprehensive information, here we provide a reasonably current list of them: • abinit to casino pp, casino to abinit pp: Converts pseudopotentials for the abinit program into casino format, and vice versa. • billy: Shell script for optimizing basis sets and geometrical parameters with crystal95/98/03/06/09. Reasonably vital for developing decent trial wave functions for casino with these programs. See the documentation in ~/CASINO/utils/billy/ (this was the first proper computer program that baby MDT ever wrote). The opt crystal utility is a more modern version of this and is normally to be preferred. • blip: Utility to read in a pwfn.data file and produce a bwfn.data file. See Sec. 9 for further information. • casinohelp: Simple script to invoke the casino help system. Usage: casinohelp casinohelp search casinohelp all casinohelp basic casinohelp inter casinohelp expert : tells you the definition and type of keyword : finds in descriptions of all keywords : lists all possible keywords : lists all basic level keywords : lists all intermediate level keywords : lists all expert level keywords • champ to casino pp: Converts pseudopotentials for the champ QMC program into casino format. • clearup: Script for cleaning up after casino by removing output and indicator files, etc. It attempts to ‘reset’ directories to a suitable starting point. • clearup twistav: Script for cleaning up after a twist-averaging calculation using twistav pwscf or twistav castep. 116
• crysgen06/09, crystaltoqmc: The crysgen06/09 scripts drive the program crystaltoqmc, which takes the output of the corresponding versions of the crystal program and produces a casino gwfn.data file. See Sec. 8.4.2. • det compress: Given an mdet.casl file describing a multi-determinant expansion, produce a compressed multi-determinant expansion and write it to cmdet.casl. See Secs. 7.7.2 and 21. • dfit: Draw a polynomial through a set of energy points and find the minimum (used by the billy utility, but is independent of it). • egaussian: Utility for extracting energies etc. from the output of the gaussian code. See 8.6. • extrapolate tau: Program to extrapolate DMC energies to zero time step by fitting a polynomial form to the DMC energy as a function of time step. For sufficiently small time steps, the bias in the DMC energy should be linear in the time step. To use, create a text file containing DMC time steps, energies and error bars, arranged in three columns; then type extrapolate tau and answer the questions. • extrapolated est: Utility for calculating the extrapolated estimator of the expectation value of a quantity which does not commute with the Hamiltonian. If g DMC represents the expectation value calculated with DMC, the extrapolated estimator is 2g DMC − g V MC . To use, type extrapolated est and provide filenames when prompted. These data files can be generated by running plot expval in a directory containing an expval.data file and retaining the resultant lineplot.dat files. Statistical error bars, if present, will be combined in the standard way. See Sec. 33. • extr casino/extr pwscf: Simple utilities for extracting energies, etc., from the output of DMC- MD simulations carried out using runqmcmd. • finsize: Calculates post-run table of kinetic-energy and XC-energy finite-size corrections and reports the finite-size-corrected Ewald and/or MPC energies. The utility requires an expval.data file containing a structure factor, as well as the casino input and out files. • format configs: Format an unformatted config.in file to give a formatted config.in formatted, or vice versa (it similarly treats config.out and config.backup files). This enables one to read its contents, e.g., for development purposes. Furthermore, it allows one to transfer the architecture-specific config.in file between different computer systems, since the formatted file can be read by any machine. • gaussiantoqmc: This program takes the output of gaussian and produces a casino gwfn.data file. See Sec. 8.6 for information. • graphdmc: Plot energy versus move data from a DMC run (i.e., the numbers in dmc.hist) in an xmgrace plot. If for any reason some lines have been removed from the dmc.hist file then type graphdmc -x to generate a new set of line numbers when the plot is made. An example of the use of graphdmc is given in Sec. 6.4. • input kw conv Program for converting between the ‘standard’ (e.g., nmove, nconfig) and ‘new’ (e.g., vmc nstep, dmc target weight) keyword sets. • update src Script to extract a casino tar archive and set it up in a directory CASINO vxx.xx.xx with a CASINO symbolic link pointing at it. • ion dist Program for automatic generation of the edist by ion block in the input file for casino. Currently works only for antiferromagnetic Wigner crystals that have been generated by the crystal program (since the numbers are generated from an analysis of gwfn.data). See documentation in ~/CASINO/utils/ion dist/. Current holder of ‘Most Useless Utility’ award. • jeep pp: Convert a pseudopotential from the format used by gp into the format used by casino. • jeep to pwfn: This program takes the output of GP version 1.8.0 and produces a casino pwfn.data file. • job in queue: Script to enable users to find out whether casino jobs in specified directories are still in the queue. (Cambridge HPCS Darwin only). 117
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CASINO User’s Guide Version 2.13
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8.6 GAUSSIAN94/98/03/09 . . . . . .
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29.2 Fourier transformation of CASI
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1 Introduction casino is a computer
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3.2 Legal stuff casino is given awa
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- Grossman-Mitas DMC-DFT molecular
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Your defined setup can then be perm
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- : perform compilation (default).
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6 Introductory user’s guide: how
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ATOM BASIS TYPE The basis used to r
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ENVMC v0.60: Script to extract VMC
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Std. err. in the mean DMC energy (a
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Jastrow factor from each cycle of t
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V(x) Ψ init (x) τ{ t Ψ 0 (x) x T
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the energy becomes roughly constant
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many cores, time limits etc, which
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Set the verbosity level of the mach
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6.7 How to run coupled DFT-DMC mole
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unqmcmd --startqmc=M Start the chai
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config.out This is the name under w
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‘slater-type’: use Slater-type
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CUSTOM SPAIR DEP (Block) This input
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initial configurations come from DM
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DTDMC (Real) Time step for DMC run
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FORCES INFO (Integer) Controls the
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nucleus is assumed to lie at the or
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MOVIECELLS (Logical) If F then casi
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OPT MAXITER (Integer) Largest permi
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of G vectors and discards all those
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half a million cores, it may be des
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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
Page 71 and 72: Detailed information about each of
Page 73 and 74: |k| (outermost). Hence one can spec
Page 75 and 76: large and the wave function is near
Page 77 and 78: R(i) in atomic units 0.000000000000
Page 79 and 80: 2. The charge-density Fourier coeff
Page 81 and 82: c_767: [ 996 ] ... Compressed expan
Page 83 and 84: valence charges for each atom %%%%%
Page 85 and 86: 1988). This can be found online. An
Page 87 and 88: 1.3813695578425E+00 1.3957621401173
Page 89 and 90: PWSCF Method: DFT DFT Functional: u
Page 91 and 92: 0.125203784849961E-01 0.13042462855
Page 93 and 94: 3.3000000000000E+00 2.0000000000000
Page 95 and 96: Potential Number of grid points 200
Page 97 and 98: 9. Clearly, the total number of pos
Page 99 and 100: EBEST (DMC only) Best estimate of t
Page 101 and 102: Use G-vector set 1 Number of sets 2
Page 103 and 104: 1000.0 rho_a(G)*rho_b(-G) 16.0 4.12
Page 105 and 106: total weight must always be include
Page 107 and 108: The exporter does not currently wor
Page 109 and 110: 8.4.2 Generating gwfn.data files wi
Page 111 and 112: After successfully running properti
Page 113 and 114: % mv Test.FChk dna.Fchk run gaussia
Page 115 and 116: • By default, gaussian uses spin
Page 117 and 118: Routine Purpose qmc write Writes th
Page 119 and 120: not the case the defaults can be ch
Page 121: 8.10 TURBOMOLE Website: www.turbomo
Page 125 and 126: • quickblock: Simple reblocking u
Page 127 and 128: • In Movie Settings choose Trajec
Page 129 and 130: the move rejection probability is h
Page 131 and 132: This leads to the single-electron d
Page 133 and 134: In the UNR [19] scheme the modified
Page 135 and 136: 13.7 Evaluating expectation values
Page 137 and 138: Population-control catastrophes sho
Page 139 and 140: where u k has the periodicity of th
Page 141 and 142: Although the constraint equations a
Page 143 and 144: 18 Wave-function updating Consider
Page 145 and 146: 19.2 Evaluating the nonlocal pseudo
Page 147 and 148: of a unit point charge at r j in ev
Page 149 and 150: 19.4.3 1D Coulomb interaction Coulo
Page 151 and 152: To investigate whether the extrapol
Page 153 and 154: correlations, such as might be enco
Page 155 and 156: where n is the order of the expansi
Page 157 and 158: terms by definition, and it can be
Page 159 and 160: which is therefore independent of r
Page 161 and 162: where the local energy, E L , is E
Page 163 and 164: Another variant of variance minimiz
Page 165 and 166: The energy minimization method used
Page 167 and 168: valid. The first problem, which ari
Page 169 and 170: • Is emin min energy too high? Th
Page 171 and 172: 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
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• 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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