CASINO manual - Theory of Condensed Matter

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# 0 # Number of data columns (excluding iteration number) # 6 # Data items (For DMC, must have WEIGHT,POP,ETOT_PROP,EREF,EBEST as 1st 5) # ETOT # KEI # TI # VCPPEE # VCPPEI # VCPPE # Raw QMC data 1 1.2 2.3 3.6 4.7 5.89 6.3 2 1.3 2.5 3.8 4.8 5.5 6.43 3 1.2 2.3 3.4 4.3 5.67 6.4 4 1.23 2.3 3.4 4.5 5.7 6.7 Notes: • It is not envisaged that ordinary users will ever need to look directly at the contents of this file. • The header lines of the file start with ‘#’ so that it is easy to plot the raw data using xmgrace. This is used by the graphdmc utility, for example. Note that graphdmc requires the first five columns of DMC to be as indicated in the comment line in the example above. • The file version number is an integer which is increased each time the format of the .hist files changes. • The total energy in vmc.hist or dmc.hist uses the Ewald or MPC interaction energy, as determined by the value of interaction. • The first column is always the iteration number. This is not included in the number of data columns, and no label for the iteration number needs to be supplied. • All energies are quoted in a.u. per primitive cell (per electron for electron phases, per particle for electron–hole phases). Information about the different components of the energy and how they are calculated may be found in Secs. 19–19.4.4. • The following column labels may be used: ETOT Total local energy; KEI K (Used to evaluate the local kinetic energy: see Sec. 19.1); TI T (Used to evaluate the local kinetic energy: see Sec. 19.1); EWALD Electron–electron interaction energy (1/r or Ewald); LOCAL Local electron–ion interaction energy (plus external potential energy); NONLOCAL Nonlocal electron–ion interaction energy. SHORT Short-range part of MPC; LONG Long-range part of MPC; CPPEI Electron–ion core-polarization potential (CPP) term; CPPE Electron part of CPP term; CPPEE Electron–electron part of CPP; MASSPOL Mass-polarization term (‘relativistic’); MASSVEL Mass-velocity term (relativistic); DARWINEN electron–nucleus Darwin term (relativistic); DARWINEE Electron–electron Darwin term (relativistic); RETARD Retardation term (relativistic). WEIGHT (DMC only) Total weight of all configurations; NCONF (DMC only) Number of configurations at this time step; EREF (DMC only) Reference energy; 92
EBEST (DMC only) Best estimate of the ground-state energy (mixed estimate); ACC (DMC only) Acceptance ratio at this time step; TEFF (DMC only) Effective time step; DIPOLE1–3 x-, y- and z-components of the dipole moment. DIPOLESQ Squared magnitude of the dipole moment. FUTURE0–10 (DMC only) Future-walking data. • The end of equilibration and the start of statistics accumulation in DMC is indicated by the line ‘#### START STATS’. If there is more than one occurrence of this line in the file then the last occurrence is taken to mark the boundary (though recent—10/2011—modifications to the code have sought to reduce the likelihood of this happening, since it can be confusing). 7.11 Expectation-value file: expval.data The expval.data file may contain a large variety of data sets. This specification describes the format of the density, spin density, spin-density matrix, reciprocal-space pair-correlation function, spherically averaged pair-correlation function, structure factor, spherically averaged structure factor, one-electron density matrix, two-electron density matrix, and momentum density sets. When new expectation values are implemented in casino, appropriate data sets can be added to this file. Each set is optional. The overall format is the same as that of correlation.data, as described in Appendix D. The expval.data file also acts as an input file. If a data set is already present and casino is asked to accumulate data for that particular set then the newly accumulated data will be added to the existing data. The format of the expval.data file is as follows. (Note that the text in square brackets below should not actually appear in the file.) START HEADER User may put any comments in here. CASINO will ignore this section and is required to copy it verbatim if this file is written to. END HEADER START EXPVAL Title Some system File version 1 Number of particle types (e.g. 2=electrons,4=electrons+holes) 4 Number of each type of particle nele(1) nele(2) nele(3) nele(4) Dimensionality 3 Periodicity 3 Primitive translation vectors (au) -1.2345 1.2345 1.2345 1.2345 -1.2345 1.2345 1.2345 1.2345 -1.2345 Supercell matrix S(1,1) S(2,2) S(3,3) S(1,2) S(1,3) S(2,1) S(2,3) S(3,1) S(3,2) Volume of simulation cell (area/length for 2D/1D) volume Radius of sphere inscribed in Wigner-Seitz cell of simulation cell 1.2345678 Number of available G-vector sets 1 START GVECTOR SET 1 Energy cutoff used to generate set e_cutoff Number of G-vectors in set 93
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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
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
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: 9. Clearly, the total number of pos
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 and 122: 8.10 TURBOMOLE Website: www.turbomo
Page 123 and 124: • crysgen06/09, crystaltoqmc: The
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
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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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