CASINO manual - Theory of Condensed Matter

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Highest shell angular momentum (s/p/d/f/g... 1/2/3/4/5...) 3 Code for shell types (s/sp/p/d/f... 1/2/3/4/5...) 2 2 2 4 2 2 2 2 4 2 Number of primitive Gaussians in each shell 1 1 1 1 1 1 1 1 1 1 Sequence number of first shell on each centre 1 6 11 Exponents of Gaussian primitives 2.0871000000000E+00 1.1464000000000E+00 3.4240000000000E-01 4.4610000000000E-01 1.1830000000000E-01 2.0871000000000E+00 1.1464000000000E+00 3.4240000000000E-01 4.4610000000000E-01 1.1830000000000E-01 ’Normalized’ contraction coefficients without m-dependent normalization 3.0098420484637E+00 1.9203853959954E+00 7.7586574622601E-01 9.7474724462951E-01 3.4964298562377E-01 3.0098420484637E+00 1.9203853959954E+00 7.7586574622601E-01 9.7474724462951E-01 3.4964298562377E-01 2nd ’normalized’ contraction coefficients (p coeff for sp shells, 0.0 otherwise) 8.6965165911299E+00 4.1123159952884E+00 9.0799499001157E-01 0.0000000000000E+00 2.4051778078084E-01 8.6965165911299E+00 4.1123159952884E+00 9.0799499001157E-01 0.0000000000000E+00 2.4051778078084E-01 Position of each shell (au) 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 MULTIDETERMINANT INFORMATION ---------------------------- GS ORBITAL COEFFICIENTS --------------------------- 7.9927874568142E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8262251738009E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.8480536384432E-03 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.1778950736229E-01 0.0000000000000E+00 EIGENVALUES ----------- k 1 0.00000000 0.00000000 0.00000000 -8.3654527718958E-01-2.0855050412594E-01-2.0855050412594E-01-2.0855050412594E-01 1.1891116371242E-01 1.1891116371242E-01 1.1891116371242E-01 1.6642614221042E-01 4.8905871448045E-01 5.5993323168592E-01 5.5993323168592E-01 7.0605030728642E-01 8.6499950558517E-01 8.6499950558517E-01 8.6499950558517E-01 1.0845740016273E+00 1.0845740016273E+00 1.0845740016273E+00 1.1874293233021E+00 1.1874293233021E+00 1.3682921598936E+00 1.3682921598936E+00 1.3682921598936E+00 1.5285057402088E+00 1.5285057402088E+00 1.5285057402088E+00 3.0863962899448E+00 3.0863962899448E+00 3.0863962899448E+00 3.1999760552302E+00 3.6143223221555E+00 3.6143223221555E+00 3.6143223221555E+00 3.6584331265112E+00 9.0595232556836E+00 9.0998780449430E+00 9.0998780449430E+00 9.0998780449430E+00 9.4963012296477E+00 9.4963012296477E+00 9.4963012296477E+00 9.5221533702082E+00 k 2 -0.30621828 0.30621828 0.30621828 -8.3195540313868E-01-2.4528906228096E-01-2.1458434393753E-01-2.1458434393753E-01 1.2112567282366E-01 1.2873111845318E-01 1.2873111845318E-01 1.9164631417601E-01 5.0097442550864E-01 5.5884325681737E-01 5.5884325681737E-01 6.8605998196272E-01 8.7087516518368E-01 8.7097496240349E-01 8.7097496240349E-01 1.0564198656000E+00 1.0687921848831E+00 1.0687921848831E+00 1.1911137685880E+00 1.1911137685880E+00 80
1.3813695578425E+00 1.3957621401173E+00 1.3957621401173E+00 1.5386574220184E+00 1.5386574220184E+00 1.5619812446828E+00 3.0953070972747E+00 3.1171873104694E+00 3.1171873104694E+00 3.1553855866583E+00 3.6172352384823E+00 3.6172352384823E+00 3.6473503138099E+00 3.7104355682694E+00 9.0295682518751E+00 9.1131656229938E+00 9.1189605126448E+00 9.1189605126448E+00 9.4985126051165E+00 9.4985126051165E+00 9.5096928174714E+00 9.5640262470037E+00 k 3 0.30621828 -0.30621828 0.30621828 Input and output files for this calculation (not read by CASINO) ================================================================================ 7.8.2 pwfn.data file specification The pwfn.data file contains orbitals expanded in a plane-wave basis set. An example is shown below: Si diamond BASIC INFO ---------- Generated by: CASTEP Method: DFT DFT Functional LDA Pseudopotential LDA Trouiller-Martin (1551 coeff) Plane-wave cutoff (au) 7.5 Spin polarized: F Total energy (au per primitive cell) -7.84635517057440 Kinetic energy (au per primitive cell) 3.24780615624099 Local potential energy (au per primitive cell) -1.03508540683458 Nonlocal potential energy (au per primitive cell) 0.144898714904598 Electron-electron energy (au per primitive cell) -1.80295658630558 Ion-ion energy (au per primitive cell) -8.40101804857984 Number of electrons per primitive cell 8 GEOMETRY -------- Number of atoms per primitive cell 2 Atomic numbers and positions of atoms (au) 14 1.2824155389173550 1.2824155389173550 1.2824155389173550 14 -1.2824155389173550 -1.2824155389173550 -1.2824155389173550 Primitive lattice vectors (au) 0.000000000000000E+000 5.12966215566942 5.12966215566942 5.12966215566942 0.000000000000000E+000 5.12966215566942 5.12966215566942 5.12966215566942 0.000000000000000E+000 G VECTORS --------- Number of G-vectors 341 81
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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
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 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
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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: 1988). This can be found online. An
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
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
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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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