CASINO manual - Theory of Condensed Matter

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Origin(s) for each potential (au) 0.0 0.0 0.0 Potential ... insert potential specification of appropriate type (see below) END SET 1 ... insert as many sets as required, consistently with ‘Number of sets’ above END EXPOT START EXPOT_WFN Title title Number of sets 1 START SET 1 Periodicity [APERIODIC/PERIODIC] PERIODIC Type of orbitals FOURIER Direction [ISOTROPIC/A1/A2/A3/X/Y/Z/CUSTOM] Z [If CUSTOM then add direction vector after keyword e.g. CUSTOM 1.0 1.0 0.0] Origin of orbitals 0.d0 0.d0 0.d0 Orbitals ... insert orbital specification of appropriate type (see below) END SET 1 ... insert as many sets as required, consistently with ‘Number of sets’ above END EXPOT_WFN Notes: 1. The Type of representation may take the following values for APERIODIC potentials (the form of the corresponding Potential section is also given): ‘SQUARE’ Square well/barrier potentials centred at specified points. ‘Height’ can be set to INF or -INF for generating infinite barriers or wells, respectively. Potential Width (au) 1.d0 Height (au) -2.d0 ‘LINEAR’ Linear potential corresponding to constant electric field E (= −dV/dx) passing through 0 at specified point. Note that (i) it is assumed that the particles have charge −1 and (ii) the electrostatic energy of the nuclei is not calculated. Potential Electric Field (au) 1.d0 ‘ANALYTIC’ Analytic aperiodic functions (for example, Gaussians, harmonic wells) centred at specified points. Type of function to be specified in the Potential section: Potential Function type and defining parameters [(choose one; extra types definable)] GAUSSIAN 1.d0 2.d0 0.d0 ! c,a,b in c*exp(-a*r^2)+b HARMONIC 2.d0 0.d0 ! a,b in ar^2+b SLAB 20.0 2.0 ! Slab width, 2D r_s param. ‘GAUSSIAN’ Aperiodic Gaussian expansion. Potential Number of Gaussians 2 Coefficients and exponents 1.d0 6.d0 1.d0 2.d0 ‘NUMERICAL’ Numerical representation on a grid. 88
Potential Number of grid points 2000 Grid point ; function value 0.01 2.345 0.02 2.456 ... 2.d0 0.000 2. The Type of representation may take the following values for PERIODIC potentials (the form of the corresponding Potential section is also given): ‘CONSTANT’ Constant potential. Potential Constant 0.d0 ‘SQUARE PERIODIC’ Periodically repeated square well/barrier potential (‘square wave’). ‘Height’ can be set to INF or -INF for generating infinite barriers or wells, respectively. Potential Repeat distance (au) 3.d0 Width (au) 1.d0 Height (au) -2.d0 ‘SAWTOOTH’ Periodically repeated linear potential corresponding to electric field E (= −dV/dx). (‘sawtooth wave’). Potential Repeat distance (au) 3.d0 Electric field (au) 1.d0 ‘COSINE’ Cosine wave of given wavelength and amplitude. Potential Amplitude 1.d0 Wavelength (au) 3.d0 ‘ANALYTIC PERIODIC’ Simple analytic aperiodic function (for example, Gaussians, harmonic) periodically repeated. Type of function to be specified in the Potential section: Potential Repeat distance (au) 3.d0 Function type and defining parameters [(choose one; extra types definable)] GAUSSIAN 1.d0 2.d0 0.d0 ! c,a,b in c*exp(-a*r^2)+b SLAB 20.0 2.0 ! Slab width, 2D r_s param. ‘FOURIER’ 1D Fourier series a 0 /2 + ∑ n i=1 [a n cos (2πnx/L) + b n sin (2πnx/L)] Potential Period L (au) 3.d0 Symmetry [ODD/EVEN/NONE] NONE Number of terms n (excluding a0) 2 Fourier coeffs [a_0 then a_n, b_n pairs; omit all a or b if symm ODD/EVEN] 1.d0 1.d0 3.d0 2.d0 4.d0 ‘GAUSSIAN PERIODIC’ Periodic Gaussian expansion. 89
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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
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
Page 89 and 90: PWSCF Method: DFT DFT Functional: u
Page 91 and 92: 0.125203784849961E-01 0.13042462855
Page 93: 3.3000000000000E+00 2.0000000000000
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 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
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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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