CASINO manual - Theory of Condensed Matter

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8.6.4 Summary of routines used in GAUSSIANTOQMC Routine analyse cis state awk like cas wfn cas write cis data con coeffs fatal g94 wave function gaussiantoqmc g d type g s type get gauss version integ params max coincidence normalization check normalise ci numsrt numsrt 2way numsrt signchange pack evcoeffs paramfile psi Purpose Break the selected CIS/TD-DFT state down into excitations from each distinct occ. MO Module and subroutines to give AWK-like functionality. Used in parsing the gaussian output files Brings each of the CAS configurations into maximum coincidence with the reference configuration and (optionally) calls resum cas Outputs the CAS wave function (i.e., the determinant expansion) to the gwfn.data file MODULE—holds data defining the CIS and other multideterminant wave functions Multiplies the common part of shell normalization factors into the contraction coefficients and adjusts their storage for improved accessibility Echoes a string and then kills the program MODULE—holds the data about the type of gaussian run as well as the data defining the MOs etc. Main driver unit Evaluates a primitive d-type Gaussian basis function at a specified location in 3D space Evaluates a primitive s-type Gaussian basis function at a specified location in 3D space Reads the gaussian output file and identifies whether it is from gaussian94 or gaussian98 MODULE—holds parameters defining granularity of plotting and integration grids as well as which MO to plot/test Brings a CIS configuration into maximum coincidence with a specified ‘reference’ determinant Tests the normalization of a specified MO Normalizes the CIS expansion. Not necessary for QMC but keeps things tidy and output gives an idea of how complete the expansion is Sort an array into descending (numeric) order and (optionally) keep track of reordering As for numsrt but has additional argument to specify ascending or descending order As for numsrt but returns an associated sign change given by multiplying by −1 for each exchange Stores the alpha and beta eigenvector coefficients separately and multiply in remaining normalization factors (which differ between d xx ,d x2 −y 2 etc.) MODULE—contains define pi and also defines conversion factors for Hartree to eV and Bohr to Ångstrom Evaluates an MO of a given spin at a specified point in space 110
Routine Purpose qmc write Writes the gwfn.data file re sum Resums a CIS/TD-DFT wave function read G9xout Reads the output file produced by the gaussian job. Gets the nuclear-nuclear potential energy, CIS/TD-DFT/CAS expansion (if present) and HF eigenvalues read fchk Reads the formatted checkpoint file produced by the gaussian job. Gets the MOs etc. rejig MODULE—contains numsrt and hence prototypes it which is necessary because it has an optional argument resum cas Partially resums a CAS expansion set parameter values Sets the value of Pi and related constants shell centres Identifies the positions of the distinct shell centres and store the first shell index corresponding to each sum degen excite Called by analyse cis. Loops over excitations out of a given range (i–j) of (degenerate) occ. MOs and sums those that correspond to degenerate final (virtual) MOs. Outputs the results to a fromi j.dat file. user control Calls the major reading routines and asks the user about excited states and resumming wfn construct wfn test Plot an MO (debugging option). Called by wfn test Asks user about plotting and normalization testing. Optionally calls wfn construct and normalization check. 8.6.5 Confession The guy who wrote this left Cambridge years ago and nobody here understands how this works or has ever used gaussian. Here is a sequence of emails between me (MDT) and Katie Schwarz which might help for some things. Dear Mike Towler, I am a graduate student in Richard Hennig’s group, and we have been studying the benzene dimer with CASINO. I have recently started performing CISD calculations in Gaussian03 for CASINO, and I spent a very long time trying to figure out how to output all of the determinant coefficients. I emailed Gaussian, and they suggested using the IOp 9/28, which has worked for me. Richard mentioned that this may also be useful to you (or to people who use the CASINO manual), so I am sending this information along. Hopefully it will save someone from scrolling through the IOps! -Katie Schwarz Dear Katie, Thanks for this info. However - I have to confess I’ve never used Gaussian or the converter (which was written by some student who disappeared about ten years ago) and I’m not quite sure what your email means. Could you elaborate? Also, someone just asked me whether the converter will work in the unrestricted CI case. Did you happen to notice whether this is the case? (just to save me the trouble of analyzing the source code - I presume the info is not in the manual..). Best wishes, Mike Hi Mike, To try to answer your question about gaussiantoqmc and the unrestricted CI case: I don’t think that gaussiantoqmc will work for full, unrestricted CI, and it definitely doesn’t work for unrestricted CISD. I personally couldn’t make 111
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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
Page 65 and 66: 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: • By default, gaussian uses spin
Page 119 and 120: not the case the defaults can be ch
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
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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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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
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CASINO manual - Theory of Condensed Matter

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