CASINO manual - Theory of Condensed Matter

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are appended to those for the individual versions - LDC : linker, linker flags and linker ’-l’ options for LDCFLAGS_opt compiling pure C applications. LDC defaults to CC LDCFLAGS_all and LDCFLAGS_* default to CFLAGS_*. LDCLIBS_opt LDCLIBS_all - LDCXX : linker, linker flags and linker ’-l’ options for LDCXXFLAGS_opt compiling pure C++ applications. LDCXX defaults to LDCXXFLAGS_all CXX and LDCXXFLAGS_* defaults to CXXFLAGS_*. LDCXXLIBS_opt LDCXXLIBS_all - AR : archiver command to create a static library for BLAS/LAPACK. II.4. Example ============= The following exemplifies the use of command substitution of internal variables and of user variables: #-! *INTERNAL.NICE_BE_NICE: #-! (($(nice)
[2] V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, K. Doll, B. Civalleri, I. Bush, P. D’Arco and M. Llunell, crystal2003 User’s Manual (University of Torino, Torino, 2003). [3] gaussian 98 (Revision A.7), M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. [4] gaussian 03, Revision B.03, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez and J.A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. [5] P. Giannozzi et al., J. Phys. Cond. Mat. 21, 395502 (2009); www.quantum-espresso.org [6] First-principles computation of material properties: the abinit software project, X. Gonze, J.- M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty and D.C. Allan, Comp. Mat. Science 25, 478 (2002). [7] M.D. Segall, P.L.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark and M.C. Payne, J. Phys.: Cond. Matt. 14 2717 (2002). [8] The Amsterdam Density Functional package (www.scm.com). [9] J.C. Grossman and L. Mitas, Phys. Rev. Lett. 94, 056403 (2005). [10] B.L. Hammond, W.A. Lester, Jr. and P.J. Reynolds, Monte Carlo methods in ab initio quantum Chemistry, (World Scientific, Singapore, 1994). [11] W.M.C. Foulkes, L. Mitas, R.J. Needs and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). [12] R.J. Needs, M.D. Towler, N.D. Drummond and P. López Ríos, J. Phys.: Condens. Matter 22, 023201 (2010). [13] Quantum Monte Carlo, or, how to solve the many-particle Schrödinger equation accurately whilst retaining favourable scaling with system size, M.D. Towler, in Computational Methods for Large Systems (Wiley, 2011). Also available on the casino website. [14] N.D. Drummond, R.J. Needs, A. Sorouri and W.M.C. Foulkes, Phys. Rev. B 78, 125106 (2008). [15] S. Fahy, X.W. Wang and S.G. Louie, Phys. Rev. B 42, 3503 (1990). [16] A. Jones, A. Thompson, J. Crain, M.H. Müser and G.J. Martyna, Phys. Rev. B 79, 144119 (2009). [17] S. Chiesa, D.M. Ceperley, R.M. Martin and M. Holzmann, Phys. Rev. Lett. 97, 076404 (2006). [18] M.F. Depasquale, S.M. Rothstein and J. Vrbik, J. Chem. Phys. 89, 3629 (1988). [19] C.J. Umrigar, M.P. Nightingale and K.J. Runge, J. Chem. Phys. 99, 2865 (1993). [20] M. Casula, Phys. Rev. B 74, 161102 (2006). 231
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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
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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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Page 191 and 192: 33.2.2 Atomic densities K eywords:
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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
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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
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Page 239 and 240: [50] W. Janke, Statistical Analysis
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