- Page 1 and 2: CASINO User’s Guide Version 2.13
- Page 3 and 4: 8.6 GAUSSIAN94/98/03/09 . . . . . .
- Page 5: 29.2 Fourier transformation of CASI
- Page 9 and 10: 3.2 Legal stuff casino is given awa
- Page 11 and 12: - Grossman-Mitas DMC-DFT molecular
- Page 13 and 14: Your defined setup can then be perm
- Page 15 and 16: - : perform compilation (default).
- Page 17 and 18: 6 Introductory user’s guide: how
- Page 19 and 20: ATOM BASIS TYPE The basis used to r
- Page 21 and 22: ENVMC v0.60: Script to extract VMC
- Page 23 and 24: Std. err. in the mean DMC energy (a
- Page 25 and 26: Jastrow factor from each cycle of t
- Page 27 and 28: V(x) Ψ init (x) τ{ t Ψ 0 (x) x T
- Page 29 and 30: the energy becomes roughly constant
- Page 31 and 32: 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
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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
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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