CASINO manual - Theory of Condensed Matter

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(c) Sets of data may be nested. (d) Any blank lines immediately before a line ‘START XXX’ or after ‘END XXX’ should be ignored. No other blank lines are allowed in the file. (e) Parameter values should be specified by (i) a line of text defining the parameter(s); (ii) the unformatted parameter value(s) (it is possible to have more than one parameter per line and there may be several lines of parameters). The precise format that is required should be clearly specified by the line of text. (f) Each major set of data (that is, one that is not nested within another) should have a title as the first input parameter. (g) The order in which major sets are supplied should not matter. Major data sets that are not required by casino may be omitted. (h) All lines with optimizable parameters are to contain a flag specifying whether the parameters in that line are free to be varied (1) or not (0). This flag should be given after the parameter value(s) on that line. (i) Any comments after the desired parameter value (and optimizable flag) should be ignored. (j) If a set of parameters is the last item in data set XXX (that is, immediately before ‘END XXX’) then it may be acceptable for the user to omit some or any of the parameters. Any parameters that are not specified are assumed to take value 0, and, if relevant, the corresponding ‘optimizable’ flag is assumed to be 1 (‘true’). (k) When casino produces a correlation.out file, all optimizable parameters should be written out, followed by their optimizable flag (as given in correlation.data, or ‘1’ by default if not specified in correlation.data), optionally followed by a ‘!’ and then a brief definition of the parameter. (l) It is acceptable to have input parameter values in correlation.data which specify that default values are to be substituted. However, the actual parameter values should always be written out to correlation.out. 5. If correlated sampling is introduced into casino, it may be necessary to define several correlation.data files. These should be named correlation.data.1, correlation.data.2, correlation.data.3, . . . 6. correlation.out is of the same format as correlation.data. It is produced by casino during the optimization of the wave function, and contains the optimized parameter values. 7. Optionally, a header may be given. Comments may be provided over several lines between ‘START HEADER’ and ‘END HEADER’. The header should not be nested within any other data sets. 8. Optionally, a version number can be given. This is a whole number placed between the lines ‘START VERSION’ and ‘END VERSION’. The version number will be increased each time the format of the correlation.data file is changed. The version-number set should not be nested within any other data sets. E Appendix 5: CASINO system-specific data files The arch/data subdirectory contains architecture data files which define system-specific parameters for compiling and running casino. Include files in this directory are named $CASINO ARCH.arch, where CASINO ARCH is an environment variable which should be defined in your shell session and determines which set of parameters to use, including compiler name, flags, library locations, how to submit jobs, etc. This system is documented here, and in CASINO/arch/README (of which the following is a copy). I. Types of CASINO_ARCHs ======================== While there is no fundamental difference between CASINO_ARCHs, we define two conceptual types for convenience, which simply differ in purpose and naming convention: 220
* "Generic" CASINO_ARCHs are intended to represent a class of systems. Their name is typically of one of these forms: - Single-processor workstations: - - Multi-processor workstations: --parallel - Clusters with queueing systems: ---parallel * "Extended" CASINO_ARCHs are intended to represent specific systems, and are usually modifications to existing generic CASINO_ARCHs. Their name is of the form: . The corresponding .arch file is typically intended to "include" its generic counterpart, if it exists, but again this is just a guideline. See the files in the CASINO/arch/data directory for examples of both generic and extended CASINO_ARCH names. II. Data file format ==================== The architecture data file is structured in three sections: * The first section contains architecture parameters ("tags", see below). * The second section contains any optional ’include’ statements, always of the form: include $(INCBASE)/.arch * The third section contains Makefile definitions (see below). The file is designed to be ’include’d by the Makefiles in the distribution, hence the lines in the first section start with the hash character ’#’ so that they are ignored by ’make’. The first section is read by the ’runqmc’ script and by the CASINO/arch/arch_info.sh assessment tool. When editing .arch files, you are encouraged to use the syntax highlighting file provided with CASINO, see CASINO/data/syntax for more info. II.1. Data file tags ==================== The beginning of architecture data files contain tags which can be used to identify the machine it is designed for, and to specify how to run CASINO on that machine. Tag contents can be single- or multi-line. Single-line tags are specified this way: #-! TAG-NAME: tag-value #-! tag-value-continue #-! ... #-! ANOTHER-TAG_NAME: ... (no indentation before ’#-!’, *one* space between ’#-!’ and TAG-NAME, no space between TAG-NAME and the colon; one or more spaces between the colon and tag-value; two or more spaces between ’#-!’ and tag-value-continue). Leading 221
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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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Page 177 and 178: 0.5 0.5 0.0 particle 1 det 1 : 9 or
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Page 181 and 182: In the infinite system limit, the s
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Page 191 and 192: 33.2.2 Atomic densities K eywords:
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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: • Delete any eepot.data and densi
Page 229 and 230: - ‘head -n 1 /etc/redhat-release
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Page 233 and 234: inary executable. CASINO does not r
Page 235 and 236: otherwise. The following tags are o
Page 237 and 238: [2] V.R. Saunders, R. Dovesi, C. Ro
Page 239 and 240: [50] W. Janke, Statistical Analysis
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CASINO manual - Theory of Condensed Matter

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