CASINO manual - Theory of Condensed Matter

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NBLOCK DMC STATS Same as dmc stats nblock. NBLOCK DMCT EQUIL Same as dmc reequil nblock. NCONFIG Same as dmc target weight/nproc. NCONFIG PRELIM Same as dmc nconf prelim/nproc. NDMCAVE Same as dmc ave period∗dmc decorr period. NEQUIL Same as vmc equil nstep. NEQUIL TA Same as vmc reequil nstep. NMOVE Same as vmc nstep/(vmc nblock∗dmc ave period∗nproc). NMOVE DMC EQUIL Same as dmc equil nstep/(dmc equil nblock∗dmc decorr period). NMOVE DMC STATS Same as dmc stats nstep/(dmc stats nblock∗dmc decorr period). NMOVE DMCT EQUIL Same as dmc reequil nstep. NUM DMC TWISTS Same as dmc ntwist. NVMCAVE Same as vmc ave period. NWRCON Same as vmc nconfig write/nproc. PARALLEL KEYWORDS When set to total, modifies the meaning of the other keywords described in this list in a way equivalent to setting nproc= 1 in the definitions (this was a first attempt at simplifying the VMC/DMC input; alternatively the ‘new’ keyword set can be used, and hence this keyword has now been flagged as REDUNDANT). TRIP POPN Same as dmc trip weight/nproc. VMC TWIST AV Flag set whenever vmc ntwist> 0. 7.4 Optimizable-parameter file: correlation.data 7.4.1 The correlation.data file The correlation.data file contains all the optimizable parameters in the trial wave function that allow the QMC wave function to improve upon the wave function produced by the generating code. Specifically, the file contains the parameters that define • a Jastrow factor (see Sec. 7.4.2) • a backflow function (see Sec. 7.4.3) • determinant-expansion coefficients (see Sec. 7.4.4) • modifications to numerical atomic orbitals (see Sec. 7.4.5) • modifications to HF/DFT molecular orbitals represented in a Gaussian basis. (see Sec. 7.4.6) • parameters relating to HEGs and pairing wave functions (see Sec. 7.4.7) The sets may be given in any order, and not all sets need to be given. The correlation.data file may also contain a header block, with information about the contents. The format is: START HEADER Correlation data for MgSiO3 calculations. Can have several lines, if desired. END HEADER 58
A very detailed specification of the format of this file can be found in Appendix D. Note that casino also contains an alternative and still experimental ‘fully-general’ Jastrow factor made up of terms of arbitrary rank, spin-dependencies and functional bases, with fully implemented analytic derivatives. This is stored in a file called parameters.casl, where ‘casl’ refers to the casino Serialization Language, i.e., a nice format that Pablo made up. Users may activate this Jastrow by setting the use gjastrow input flag to T. Using the general Jastrow is not yet the default (though it is intended to be so eventually)—this is because its implementation still lacks some required features. For the moment therefore the general Jastrow is not officially supported but, for those wishing to play with it, full documentation is provided in the file doc/gjastrow guide.pdf. 7.4.2 Jastrow factor The format of the Jastrow-factor data set is shown below. This represents the state of the data set in correlation.data before optimization: the variable parameters are not given explicitly and are therefore assumed by casino to be zero. Here are 3 of the 6 possible Jastrow terms, any of which can be added or removed. START JASTROW Title Title of system goes here. Truncation order 3 START U TERM Number of sets 1 START SET 1 Spherical harmonic l,m 0 0 Expansion order 8 Spin-dep params (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud) 1 Cutoff (a.u.) ; Optimizable (0=NO; 1=YES) 0.d0 1 Parameter values ; Optimizable (0=NO; 1=YES) END SET 1 END U TERM START CHI TERM Number of sets; labelling (1->atom in s cell; 2->atom in p cell; 3->species) 2 1 START SET 1 Spherical harmonic l,m 0 0 Number of atoms in set 1 Labels of the atoms in this set 1 Impose electron-nucleus cusp (0=NO; 1=YES) 0 Expansion order 6 Spin-dep params (0->u=d; 1->u/=d) 0 Cutoff (a.u.) ; Optimizable (0=NO; 1=YES) 0.d0 0 Parameter values ; Optimizable (0=NO; 1=YES) END SET 1 START SET 2 Spherical harmonic l,m 0 0 Number of atoms in set 4 Labels of the atoms in this set 2 3 4 5 59
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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
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
Page 61 and 62: VM REWEIGHT (Logical) If vm reweigh
Page 63: default this is 0 hartree. It shoul
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
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
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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
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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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