CASINO manual - Theory of Condensed Matter

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-0.347534087942 -0.517756216863 -0.528529751776 : : -0.450993755155 0.024823593723 -0.022992059309 Band, spin, eigenvalue (au) 2 1 -0.009057759900 Blip coefficients -0.097602672632 -0.176031268912 -0.188226226118 : : (for 32 bands) 7.8.4 awfn.data file specification The awfn.data file contains atomic orbitals represented numerically on a radial grid. An example is shown below: Atomic Be wave function in real space Atomic number 4 Total number of orbitals 2 The 1s(2)2s(2) [1S] state electronic configuration Number of up, down spin electrons 2 2 States 1 1 0 0 % label of spin up electron, quantum number n, l, m 2 2 0 0 1 1 0 0 % label of spin down electron, n, l, m 2 2 0 0 Radial grid (a.u.) 301 % Number of radial grid points are given 0.000000000000000E+00 % Distance from centre of atom r 0.457890972218354E-02 0.477372816593466E-02 0.497683553179352E-02 0.518858448775392E-02 0.540934270674177E-02 0.563949350502860E-02 : : 0.108431746952108E+04 0.113045182349640E+04 0.117854905151603E+04 Orbital # 1 [1s] 0 1 0 % spin type [0=unpolarized, 1=up, 2=down], n, l 0.000000000000000E+00 % r * Value of trial wave function at point r 0.659528705936585E-01 0.687054582044431E-01 0.715705591983797E-01 : : 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 Orbital # 2 [2s] 0 2 0 0.000000000000000E+00 0.120187930416515E-01 84
0.125203784849961E-01 0.130424628552784E-01 : : 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 7.8.5 dwfn.data file specification The dwfn.data file contains molecular dimer orbitals represented numerically on a radial grid. An example is shown below (given in full in CASINO/examples/numerical dimer/o2: Tabulated dimer wave functions in real space O2 R=2.283 Nuclei-Nuclei distance 2.283 Atomic numbers 8 8 Total number of orbitals 9 Number up/downspin electrons, determinants 9 7 12 States 1 1 0 0 2 2 0 0 3 3 0 0 4 4 0 0 : : 4 4 0 0 5 5 0 0 6 8 1 -1 7 8 1 1 Grid, niXmu 169 193 0.186999562713678E-01 0.221327072304881E-01 Orbital number 1 (sigma g) 0.860779272842285E+01 0.859406979250750E+01 0.855304113006462E+01 0.848512471670455E+01 : : 0.833254905465229E-32 0.556321049814705E-32 0.389883298880131E-32 0.334392266810106E-32 Orbital number 2 (sigma u) -0.860882690581978E+01 -0.859510169013196E+01 -0.855406620855265E+01 -0.848613849691955E+01 -0.839200713356398E+01 etc. etc. 7.8.6 stowfn.data file specification The stowfn.data file contains Slater-type orbitals for atoms, molecules, polymers, slabs or solids. An example is shown here: CH4 molecule 85
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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
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 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: PWSCF Method: DFT DFT Functional: u
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
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
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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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