CASINO manual - Theory of Condensed Matter

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Contents 1 Introduction 1 2 The quantum Monte Carlo method 2 3 Miscellaneous issues 2 3.1 Support . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 3.2 Legal stuff . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 3.3 Getting the latest version of the code . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 4 Functionality of CASINO 3 5 Installation 5 5.1 Detailed instructions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5 5.2 The CASINO ARCH system . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 5.3 Further installation notes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 5.4 Discussion forum . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 6 Introductory user’s guide: how to use CASINO 11 6.1 Getting started . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11 6.2 How to do a VMC calculation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14 6.3 Wave function optimization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17 6.4 How to do a DMC calculation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20 6.5 How to perform QMC calculations for periodic systems . . . . . . . . . . . . . . . . . 23 6.6 How to run the code: RUNQMC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24 6.7 How to run coupled DFT-DMC molecular dynamics calculations: the runqmcmd script 29 7 Files used by CASINO 31 7.1 Complete list of the input files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31 7.2 Complete list of the output files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32 7.3 Basic input file: input . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34 7.4 Optimizable-parameter file: correlation.data . . . . . . . . . . . . . . . . . . . . . . 58 7.5 Pseudopotential file: xx pp.data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70 7.6 MPC-interaction file: mpc.data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71 7.7 CASL files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73 7.8 Orbital files: awfn.data, bwfn.data, dwfn.data, gwfn.data, pwfn.data and stowfn.data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75 7.9 External-potential file: expot.data . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87 7.10 Raw QMC data files: vmc.hist and dmc.hist . . . . . . . . . . . . . . . . . . . . . . 91 7.11 Expectation-value file: expval.data . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93 8 Generating CASINO trial wave functions with other programs 100 8.1 ABINIT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100 8.2 ADF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101 8.3 CASTEP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101 8.4 CRYSTAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102 8.5 GAMESS-US . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106 2
8.6 GAUSSIAN94/98/03/09 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106 8.7 GP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112 8.8 MCEXX . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112 8.9 PWSCF/Quantum Espresso . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112 8.10 TURBOMOLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115 8.11 Unsupported programs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115 8.12 Request for help . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115 9 Using CASINO with blip functions 115 10 Utilities provided with the CASINO distribution 116 11 Making movies with CASINO 119 11.1 How to make movies . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119 11.2 Visualization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120 12 Detailed information: the VMC method 121 12.1 Evaluating expectation values . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121 12.2 The sampling algorithm . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121 12.3 Two-level sampling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122 12.4 Optimal value of the VMC time step . . . . . . . . . . . . . . . . . . . . . . . . . . . 122 13 Detailed information: the DMC method 123 13.1 Imaginary-time propagation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 123 13.2 The ensemble of configurations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124 13.3 Drift and diffusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124 13.4 Branching and population control . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125 13.5 Modifications to the Green’s Function . . . . . . . . . . . . . . . . . . . . . . . . . . . 126 13.6 Modifications to the DMC Green’s function at bare nuclei . . . . . . . . . . . . . . . 127 13.7 Evaluating expectation values of observables . . . . . . . . . . . . . . . . . . . . . . . . 129 13.8 Growth estimator of the energy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 129 13.9 Automatic block-resetting . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130 13.10Reducing the computational expense of DMC equilibration . . . . . . . . . . . . . . . 131 14 Evaluation of Gaussian orbitals in the Slater wave function 132 15 Constructing real orbitals 132 16 Cusp corrections for Gaussian orbitals 133 16.1 Electron–nucleus cusp corrections . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133 16.2 Cusp correction algorithm . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134 17 General-purpose cusp corrections 136 18 Wave-function updating 137 19 Evaluating the local energy 137 19.1 Evaluating the kinetic energy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138 19.2 Evaluating the nonlocal pseudopotential energy . . . . . . . . . . . . . . . . . . . . . . 139 3
Page 1: CASINO User’s Guide Version 2.13
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 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
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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
Page 145 and 146:
19.2 Evaluating the nonlocal pseudo
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of a unit point charge at r j in ev
Page 149 and 150:
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
Page 181 and 182:
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
Page 215 and 216:
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
Page 233 and 234:
inary executable. CASINO does not r
Page 235 and 236:
otherwise. The following tags are o
Page 237 and 238:
[2] V.R. Saunders, R. Dovesi, C. Ro
Page 239 and 240:
[50] W. Janke, Statistical Analysis
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CASINO manual - Theory of Condensed Matter

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