CASINO manual - Theory of Condensed Matter

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notation. With the advent of a proper shared-memory facility, support for these additional files has been completely removed). Here is a list of benefits of the newer .bin format over the .b1: - Extensible and flexible, by using labels for groups of data and a format version string at the start of the file (instead of by means of hacks). - Portable between different compilers on same-endianness machines - Detection of different-endianness machines - Reduced size for spin-polarized systems (up to 50% smaller) - Up to 4 times faster to write (to quote a figure, the actual amount will vary depending on the case) mpc.data This file contains data used by the MPC interaction. This includes the Fourier components of the charge density corresponding to the Slater wave function and the Fourier components of the 1/r Coulomb interaction treated within the minimum-image convention. config.in This is the file used to store configurations and other data (such as random-numbergenerator states) between different stages of a calculation (VMC-optimization, optimization- VMC, VMC-DMC). It also contains data to continue VMC and DMC runs. x pp.data (where x is the chemical symbol of an element in lower-case letters.) This file contains the pseudopotential data for the corresponding element. In certain rare circumstances one may wish to use multiple pseudopotentials for elements with the same atomic number (e.g., Mg with He core on a surface, and Mg with Ne core in the bulk). Different types of pseudoatom are flagged in xwfn.data by adding multiples of 1000 to the original atomic number, e.g., atno 12, 1012, 2012 and these different pseudopotentials are stored in files called, e.g., mg pp.data, mg2 pp.data, mg3 pp.data etc. expval.data This file contains data that allow the estimation of various expectation values. For example, this file may contain the charge density, spin density, spin density matrix, pair-correlation function, localization tensor, structure factor, one-electron density matrix or two-electron density matrix. expot.data This file contains a specification of any external potential (for example, the potential for an inhomogeneous electron gas calculation, or the potential due to an external electric field), and data defining the orbitals associated with such potential. It is also used to specify the magnetic vector potential. 7.1.2 Other input files config.backup If a population-explosion catastrophe occurs during a DMC simulation, and the input keyword dmc trip weight is set, then this file is read and the simulation jumps back to an earlier point. This file is not read at the start of a DMC simulation, and is not required under normal circumstances. expval.backup As config.backup, but for the expval.data file (if accumulation of expectation values other than the energy is flagged in input). 7.2 Complete list of the output files 7.2.1 The principal output files The files listed below are the ‘standard’ output files, which users are likely to encounter. out This file contains the main output of casino. correlation.out[.n ] This is the correlation.data file generated by the nth cycle of casino’s optimization procedure. vmc.hist This file contains all of the energy components calculated during VMC. This file is analysed using the reblock utility. dmc.hist This file contains the energy components and important simulation parameters at each iteration in a DMC simulation. This file is analysed using the reblock utility. 32
config.out This is the name under which the config.in file is produced. It will be automatically renamed by runqmc provided config.in does not exist; otherwise, runqmc will alert the user and exit. dmc.status This file is written and overwritten at the end of each block of a DMC simulation. At any time during the run, this file contains the complete statistical evaluation as it would be written if the run was finished here. The out file only contains this data once at the end, if the run is finished properly. movie.out This file contains the data for making a ‘movie’ of the simulation. lineplot.dat This file contains data such as orbital values plotted along a straight line in space. 2Dplot.dat This file contains visualization data given on a 2D plane. 3Dplot.dat This file contains visualization data given over a 3D volume. 7.2.2 Other output files The files listed below are only likely to be of interest to developers. local energy.dat This file contains information related to the cusp correction to Gaussian orbitals. orbitals.dat, gradients.dat and laplacians.dat These files contain information relating to the cusp correction to Gaussian orbitals. random.log This file holds information about the state of the random-number generator. jastrow value u.dat, jastrow deriv u.dat and jastrow sderiv u.dat These files contain the value, first derivative and second derivative, respectively, of the u term of the Jastrow factor with respect to electron separation. jastrow value chi x.dat, jastrow deriv chi x.dat and jastrow sderiv chi x.dat These files contain the value, first derivative and second derivative, respectively, of the χ term of the Jastrow factor (for set x) with respect to electron–nucleus distance. jastrow value f x.dat This file contains the value of f (for set x) as an electron is moved along a straight line. jastrow value p.dat This file contains the value of p as an electron is moved along a straight line. jastrow value q.dat This file contains the value of q as an electron is moved along a straight line. bfconfig.dat Dump of configuration used for backflow plot. bfconfigx.dat Dump of quasiparticle configuration used for backflow plot. bffield.dat Plot of the backflow-displacement vector field on a plane. bfeta s.dat Plot of the backflow η function for spin-dependence s. bfmu s set.dat Plot of the backflow µ function for spin-dependence s and set set. bfphi s set.dat 3D plot of the backflow Φ + Θ function for spin-dependence s and set set (on a plane). lsqfun.dat Plot of the variance against the value of a parameter. This file can only be produced by modifying the code. emin.log Matrix algebra log produced by an energy minimization run. btilde.log, bhtilde.log, SVD cpts 0.log and SVD cpts 1.log Full matrix logs produced by an energy-minimization run. ft of jastrow.dat Fourier transform of u and p terms in Jastrow factor for a periodic system. 33
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 and 14: Your defined setup can then be perm
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: unqmcmd --startqmc=M Start the chai
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
Page 65 and 66: A very detailed specification of th
Page 67 and 68: -1 0 0 1 1 1 1 1 1 1 0 2 1 0 1 2 Pa
Page 69 and 70: 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
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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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