CASINO manual - Theory of Condensed Matter

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gaussiantoqmc work for multi-determinant wave functions, but according to the manual, it works for CASSCF and CIS files. To explain what I wrote earlier, Gaussian has a list of internal options (IOps, http://www.gaussian.com/iops.htm) which allow users more flexibility in calculations than the standard Gaussian keywords. The keywords are well-documented on the Gaussian site, but the IOps are just listed by number on a separate site. In order to print all of the wave function coefficients for the single and double excitations in CISD, the IOp 9/28 is necessary. The CASINO manual does not list this IOp, and other users might benefit from a mention of it. Because I wanted to use Gaussian’s CISD calculations, I wrote a short unix shell script to convert the Gaussian output to a CASINO-readable form for the correlation.data file. The script is currently messy, but if it would help other users, I can clean it up and send it to you once I finish testing it. Actually, do you know of researchers using CISD calculations with CASINO, or do most users use CASSCF wave functions? Thanks, -Katie 8.7 GP We used to support an old Lawrence Livermore code which, when we played with it years ago, was called gp. It also appears to have been called jeep, and has now morphed into something called qbox which has a website at http://eslab.ucdavis.edu/software/qbox/index.htm. There is a converter called ‘jeep to pwfn’ supplied with casino which used to read in gp ‘jeep.wf’ and ‘atoms.sys’ files to produce a casino pwfn.data file. It is highly unlikely that this still works with modern versions of qbox. If anyone out there would like to update this information, or to make the converter work in a modern context, then they would be very welcome. 8.8 MCEXX mcexx is a code written by A. Görling, S. Rohra, P. Carrier, A. Hesselmann, H. Schulz and E. Trushin at the University Erlangen Nuremberg in Germany. It is a plane wave electronic structure code for conventional Kohn-Sham calculations (LDA/GGAs), Hartree-Fock calculations, DFT calculations with hybrid functionals, exact-exchange (EXX) Kohn-Sham calculations, and calculations treating electron correlation within the random phase approximation. Spin-orbit interactions, noncollinear spin, and accompanying magnetization currents can be treated. With explicitly temperaturedependent functionals calculations for the very high temperatures relevant in warm dense matter physics (e.g., in the context of nuclear fusion or matter in stars) can be carried out. An interface between mcexx and casino was implemented in November 2013. For further information contact andreas.goerling@fau.de. 8.9 PWSCF/Quantum Espresso Website: www.quantum-espresso.org This is probably the best-supported free plane-wave DFT package. pwscf supports casino directly (properly so only from version 4.3). The text below is taken from the README pwscf file in the utils/wfn converters/pwscf directory, hence the repetition. The utils/wfn converters/pwscf directory contains a run script runpwscf which may be used to run the pwscf program on all the architectures that casino supports (it uses the same architecture information in CASINO/arch). It understands more or less the same set of command line flags as runqmc, one important addition being the --qmc/-w option which toggles the creation of wave function files. The script assumes the two distributions are in $HOME/CASINO and $HOME/espresso; if this is 112
not the case the defaults can be changed with the --chome and --ehome flags. Fine-grained control over parallelism in pwscf is done by defining the number of images, pools, task groups and linear algebra groups (see the Espresso documentation); these may be specified with the --image, --npool, --ntg and --ndiag flags to runpwscf. Note that if your casino arch file defines a command for running casino and pwscf (such as SCRIPT RUN: mpirun -np &NPROC& &BINARY&), then it must include a tag &BINARY ARGS& following the &BINARY& tag. This is because the pwscf executable takes command line arguments such as -pw2casino, -npool etc., which are not required by casino. For this reason an arch file which works for casino may not necessarily work for pwscf without this modification. To check this on a batch machine, type ‘runpwscf --qmc --check-only’ and examine the resulting ‘pw.x’ batch file. If the line containing, e.g., the mpirun command above does not have ‘-pw2casino’ following ‘pw.x’, then you will need to add &BINARY ARGS& to your arch file. The interface between pwscf and casino is provided through a file with a standard format containing geometry, basis set and orbital coefficients. For SCF calculations, the name of this file may be pwfn.data, bwfn.data or bwfn.data.b1 depending on user requests (see below). If the files are produced from an MD run, the files have a suffix ‘.1’, ‘.2’, ‘.3’, etc., corresponding to the sequence of time steps. casino support is implemented by three routines in the PW directory of the espresso distribution: • pw2casino.f90: the main routine, • pw2casino write.f90: writes the casino xwfn.data file in various formats, • pw2blip.f90: does the plane wave to blip conversion, if requested. Relevant behaviour of pwscf may be modified through an optional auxiliary input file, named pw2casino.dat (see below). In some versions prior to 4.3, this functionality was provided through separate post-processing utilities available in the PP directory: these are no longer supported. For QMC-MD runs, pwscf, etc., previously needed to be ‘patched’ using the patch script PP/pw2casino-MDloop.sh; this is no longer necessary. Note that ‘twist-averaged’ calculations may be done with pwscf/casino using the twistav pwscf script. See Sec. 28.3.4. How to generate xwfn.data files with PWSCF Use the ‘-pw2casino’ option when invoking pw.x, e.g.: pw.x -pw2casino < input file > output file The xfwn.data file will then be generated automatically. If running using the supplied runpwscf script, then one would type (with assumed in.pwscf and out.pwscf i/o files): runpwscf --qmc OR runpwscf -w On parallel machines, one could type, e.g., runpwscf --qmc -p 128 to run the calculation on 128 cores, or whatever. pwscf is capable of doing the plane wave to blip conversion (see Sec. 9) directly (the ‘blip’ utility provided in the casino distribution is not required) and so by default, pwscf produces the ‘binary blip wave function’ file bwfn.data.b1. Various options may be modified by providing a file ‘pw2casino.dat’ with the following format: &inputpp blip_convert=.true. blip_binary=.true. blip_single_prec=.false. blip_multiplicity=1.d0 n_points_for_test=0 / 113
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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
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 and 84: valence charges for each atom %%%%%
Page 85 and 86: 1988). This can be found online. An
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: Routine Purpose qmc write Writes th
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
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
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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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