CASINO manual - Theory of Condensed Matter

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% SD - Single determinant inc. excitations/additions/subtractions Example: SD Single det calculation DET 1 1 PR 2 1 5 1 Promote electron in band 2 kpoint 1 to band 5 kpoint 1 in determinant 1, spin 1 ("up") or DET 1 2 PL 6 1 Add electron spin 2 ("down") to det 1, band 6 kpoint 1 or DET 1 2 MI 6 1 Remove the added electron or % MD - Multiple determinants MD Multideterminant 3 3 determinants 1.d0 Determinant 1 prefactor 2.d0 Determinant 2 prefactor -1.d0 Determinant 3 prefactor DET 3 1 PR 2 1 5 1 Promotion as examples above ORBITAL COEFFICIENTS -------------------- & CK(NUM_REAL_K*NUM_AO*NUM_AO + NUM_COMPLEX_K*NUM_AO*NUM_AO) block as follows ----spin (spin-polarized calcs only)--------------------------------- / \ ----k (for solids)------------------------------- / \ ----bands-(solids)_or MOs (molecules)------ / \ -AO-basis functions grouped by shell- / \ Complex coefficients are given as 2 adjacent real numbers (real,imaginary). Ordering of d orbital coefficients; z2, xz, yz, x2-y2, xy Ordering of f,g,..: m=0,1,-1,2,-2,3,-3,4,-4..... OTHER STUFF ----------- * Anything you like can be written here - intended for copy of input/output files from DFT/HF/etc. program. Note the potential issues with ‘normalizing’ contraction coefficients, e.g., with the crystal program the contraction coefficients are multiplied by that part of the normalization factor which is independent of m; the crystal output does not in fact contain the m-dependent part at all. This must be artificially multiplied into the orbital coefficients by the crystal to casino converter. Authors of other interfaces must ensure this is done properly. A second issue is that for d functions only (not f or g), the scale factors of the real solid harmonics (e.g., the 3 in 3xy) are not explicitly evaluated by the casino orbital evaluator, but must be pre-multiplied into the orbital coefficients. Again, the crystal to casino converter does this. The expressions for the real solid harmonics assumed by casino are given in the table on p. 170 of Pisani, Dovesi and Roetti, Hartree-Fock ab initio treatment of crystalline systems (Springer-Verlag, 78
1988). This can be found online. An example of a gwfn.data file for a silicon crystal is given below: Silicon RHF BASIC INFO ---------- Generated by: CRYSTAL2003 Method: RHF DFT functional: None Periodicity: 3 Spin unrestricted: .false. Nuclear repulsion energy (au/atom): -4.200509061764448 Number of electrons per primitive cell 8 GEOMETRY -------- Number of atoms 2 Atomic positions (au) 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 Atomic numbers for each atom 214 214 Valence charges for each atom 4.0000000000000E+00 4.0000000000000E+00 Primitive lattice vectors (au) 0.0000000000000E+00 5.1296621556694E+00 5.1296621556694E+00 5.1296621556694E+00 0.0000000000000E+00 5.1296621556694E+00 5.1296621556694E+00 5.1296621556694E+00 0.0000000000000E+00 K SPACE NET ----------- Number of k points 8 Number of ‘real’ k points on BZ edge 8 k point coordinates (au) 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01-3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01-3.0621828087817E-01 6.1243656175634E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.1243656175634E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.1243656175634E-01 BASIS SET --------- Number of Gaussian centres 2 Number of shells per primitive cell 10 Number of basis functions (’AO’) per primitive cell 42 Number of Gaussian primitives per primitive cell 10 79
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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
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 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: valence charges for each atom %%%%%
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
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
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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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