CASINO manual - Theory of Condensed Matter

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The relativistic terms can be written as a sum of the mass-velocity term, Darwin terms and the retardation term. The mass-velocity term ε 2 arises from the relativistic variation of mass with velocity, and an estimator can be written as ε 2 = − 1 ∑ 8c 2 (∇ i · v i + |v i | 2 ) 2 . (276) i The spread of electronic charge is described by the electron–nucleus and electron–electron Darwin terms ε 3 + ε 4 = ∑ ∑ Z I π 2c 2 δ(r iI) + ∑ π c 2 δ(r ij), (277) I i i
1 2 H He 1.00794 4.00260 3 4 5 6 7 8 9 10 Li Be B C N O F Ne 6.941 9.012187 10.811 12.0107 14.00674 15.9994 18.99840 20.1797 11 12 13 14 15 16 17 18 Na Mg Al Si P S Cl Ar 22.98977 24.3050 26.98154 28.0855 30.97376 32.066 35.4527 39.948 19 20 21 22 23 34 25 26 27 28 29 30 31 32 33 34 35 36 K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr 39.0983 40.078 44.95591 47.867 50.9415 51.9961 54.93805 55.845 58.93320 58.6934 63.546 65.39 69.723 72.61 74.92160 78.96 79.904 83.80 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe 85.4678 87.62 88.90585 91.224 92.90638 95.94 98.0 101.07 102.90550 106.42 107.8682 112.411 114.818 118.710 121.760 127.60 126.90447 131.29 55 56 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 Cs Ba Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn 132.90545 137.327 174.967 178.49 180.9479 183.84 186.207 190.23 192.217 195.078 196.96655 200.59 204.3833 207.2 208.98038 209.0 210.0 222.0 87 88 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 Fr Ra Lr Rf Db Sg Bh Hs Mt Ds Uuu Uub Uut Uuq Uup Uuh Uus Uuo 223.0 226.0 262.0 261.0 262.0 263.0 264.0 265.0 268.0 57 58 59 60 61 62 63 64 65 66 67 68 69 70 Lanthanoids La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb 138.9055 140.116 140.90765 144.24 145.0 150.36 151.964 157.25 158.92534 162.50 164.93032 167.26 168.93421 173.04 89 90 91 92 93 94 95 96 97 98 99 100 101 102 Actinoids Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No 227.0 232.0381 231.03588 238.0289 237.0 244.0 243.0 247.0 247.0 251.0 252.0 257.0 258.0 259.0 Table 2: The default nuclear masses used in casino. 181
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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
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DTDMC (Real) Time step for DMC run
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FORCES INFO (Integer) Controls the
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nucleus is assumed to lie at the or
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MOVIECELLS (Logical) If F then casi
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OPT MAXITER (Integer) Largest permi
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of G vectors and discards all those
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half a million cores, it may be des
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VM REWEIGHT (Logical) If vm reweigh
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default this is 0 hartree. It shoul
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A very detailed specification of th
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-1 0 0 1 1 1 1 1 1 1 0 2 1 0 1 2 Pa
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cusp conditions; otherwise, only th
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Detailed information about each of
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|k| (outermost). Hence one can spec
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large and the wave function is near
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R(i) in atomic units 0.000000000000
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2. The charge-density Fourier coeff
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c_767: [ 996 ] ... Compressed expan
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valence charges for each atom %%%%%
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1988). This can be found online. An
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1.3813695578425E+00 1.3957621401173
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PWSCF Method: DFT DFT Functional: u
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0.125203784849961E-01 0.13042462855
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3.3000000000000E+00 2.0000000000000
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Potential Number of grid points 200
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9. Clearly, the total number of pos
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EBEST (DMC only) Best estimate of t
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Use G-vector set 1 Number of sets 2
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1000.0 rho_a(G)*rho_b(-G) 16.0 4.12
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total weight must always be include
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The exporter does not currently wor
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8.4.2 Generating gwfn.data files wi
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After successfully running properti
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% mv Test.FChk dna.Fchk run gaussia
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• By default, gaussian uses spin
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Routine Purpose qmc write Writes th
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not the case the defaults can be ch
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8.10 TURBOMOLE Website: www.turbomo
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• crysgen06/09, crystaltoqmc: The
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• quickblock: Simple reblocking u
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• In Movie Settings choose Trajec
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the move rejection probability is h
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This leads to the single-electron d
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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
Page 149 and 150: 19.4.3 1D Coulomb interaction Coulo
Page 151 and 152: To investigate whether the extrapol
Page 153 and 154: correlations, such as might be enco
Page 155 and 156: where n is the order of the expansi
Page 157 and 158: terms by definition, and it can be
Page 159 and 160: which is therefore independent of r
Page 161 and 162: where the local energy, E L , is E
Page 163 and 164: Another variant of variance minimiz
Page 165 and 166: The energy minimization method used
Page 167 and 168: valid. The first problem, which ari
Page 169 and 170: • Is emin min energy too high? Th
Page 171 and 172: It may be activated by setting vmc
Page 173 and 174: that the number of configuration mo
Page 175 and 176: • It is possible to use blip orbi
Page 177 and 178: 0.5 0.5 0.0 particle 1 det 1 : 9 or
Page 179 and 180: The clearup twistav script can be u
Page 181 and 182: In the infinite system limit, the s
Page 183 and 184: Note that this has the k −2 diver
Page 185: • The effective time step, Eq. (3
Page 189 and 190: and the Dirac delta function is δ(
Page 191 and 192: 33.2.2 Atomic densities K eywords:
Page 193 and 194: The spin-density matrix is a two-by
Page 195 and 196: 33.3.3 Homogeneous and isotropic sy
Page 197 and 198: 33.4 Structure factor and spherical
Page 199 and 200: 33.5 One-body density matrix, two-b
Page 201 and 202: [ where the approximation ρ (1)T
Page 203 and 204: The figure shows the localization l
Page 205 and 206: with F HFT mix = − F P mix = −
Page 207 and 208: The input keyword to activate the c
Page 209 and 210: To each walker r j , we assign a li
Page 211 and 212: 37 Magnetic fields and the fixed-ph
Page 213 and 214: 38 Analysis of the performance of C
Page 215 and 216: the orbitals, α = 2 [11]. The use
Page 217 and 218: 39.2 Implementation basics and perf
Page 219 and 220: • Use ‘endif’ and ‘enddo’
Page 221 and 222: • Evidence of testing on serial a
Page 223 and 224: B Appendix 2: Automatic testing of
Page 225 and 226: • Delete any eepot.data and densi
Page 227 and 228: * "Generic" CASINO_ARCHs are intend
Page 229 and 230: - ‘head -n 1 /etc/redhat-release
Page 231 and 232: for a single job in an ensemble of
Page 233 and 234: inary executable. CASINO does not r
Page 235 and 236: 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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