DOI: 10.17863/cam.50424
title: Data for "Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code"

description: This text file describes the contents of the Open Data submission associated with R. J. Needs, M. D. Towler, N. D. Drummond, P. Lopez Rios, and J. R. Trail, J. Chem. Phys. 152, 154106 (2020) (DOI:10.1063/1.5144288), containing the pertinent CASINO input/output files used to make figures and tables in the paper which do not appear in prior publications (references for these can be found in the manuscript, summarized under "other figures" below). Each figure and table has its own associated tarball .tar.gz (enclosed in .zip for technical reasons) containing a root directory named whose contents are described below. For information regarding files used and produced by CASINO, please refer to the user's manual distributed with CASINO. Where multiple "out*" files are present, these correspond to continuation runs; "out" is typically the output file from the last such run. Orbital and parameter files sometimes appear in the main directory and are soft-linked thoughout the directory structure. Description of contents ======================= Fig01_li_reblock ---------------- NOTE: Fig. 1 was produced with an old version of CASINO. Here we provide the files for a similar calculation using a current version of CASINO. Note that the results do not exactly match those in the plot. * 01_opt: directory containing the Jastrow factor optimization run. * 02_vmc: directory containing the VMC run, with the (large) vmc.hist file replaced with the output from the reblock utility in reblock.out. Fig02_c_cusp ------------ * nocusp, jcusp, ocusp: directories containing runs using a wave function without an e-n cusp, one in which the e-n cusp is enforced via the Jastrow factor, and one in which the e-n cusp in enforced by modifying the Gaussian orbitals, respectively. Each of these directories contains: - 01_opt: directory containing the Jastrow factor optimization run. - 02_plot: directory containing the CASINO run to plot the local energy as shown in the plot - see file casinoplot.dat. Fig03_heg_dmc ------------- NOTE: Fig. 3 was produced as a test a fair while ago, and the files for the excited state runs are missing from our records. * dmc_gs: directory containing the ground-state DMC run. Fig04_heg_popbias ----------------- * 54, 114, 246: directories containing runs at system sizes N=54, 114, and 246, respectively. Each of these directories contains: - j1, j2: directories containing runs using a simple Jastrow factor and a good Jastrow factor, respectively. Each of these directories contains: * 01_opt: directory containing the Jastrow factor optimization run. * p000032..p002048: directory containing the DMC run using the indicated target population, with the dmc.hist file replaced with the output from the reblock utility in reblock.out. Fig05_heg_dtbias ---------------- * 54, 114, 246: directories containing runs at system sizes N=54, 114, and 246, respectively. Each of these directories contains: - j1, j2: directories containing runs using a simple Jastrow factor and a good Jastrow factor, respectively. Each of these directories contains: * 01_opt: directory containing the Jastrow factor optimization run. * dt0.01..dt0.50: directory containing the DMC run using the indicated time step, with the dmc.hist file replaced with the output from the reblock utility in reblock.out. Fig06_ps2 --------- * 01_opt: directory containing the Jastrow factor optimization. * 02_vmc2, 03_vmc3, 04_vmc4: directories containing the VMC runs using up to two-, three-, and four-body Jastrow factors. * results.txt: summary of results shown in plot. Fig07_si_jastrow ---------------- * 01_dtn, 02_dtn_aniso: directories containing runs using the two Jastrow factors discussed in the paper. Each of these directories contains: - 01_opt: directory containing the Jastrow factor optimization run. - 02_plot: directory containing the CASINO run to plot the Jastrow factor. File 2Dplot_*.dat contains the electron-electron-nucleus contibution to the Jastrow factor. * 2Dplot_diff.dat: file plotting the difference between the electron-electron-nucleus contributions to both Jastrow factors. Fig08_c2_mdet ------------- * 0010..5000: directory containing runs corresponding to using the indicated number of CSFs in the trial wave function. Each of these directories contains: - 01_gen_mdet: directory containing the CASINO run generating the intermediate mdet.casl file. - 02_compress: directory in which det_compress has been run, with det_compress.out containing its output. * results.txt: summary of the results shown in the plot. Fig09_heg_uk ------------ * N054_VMC, N102_VMC, N226_VMC: directories containing Jastrow-plotting runs at system sizes N=54, 102, and 226, respectively. Fig11_si_parallel ----------------- * Ncores01200..Ncores76800, Ncores76800_nocheckpoint: directories containing DMC runs performed with the indicated number of CPU cores, the last of which disables checkpointing. Fig26_heg_mdet -------------- * 00..30: directories containing runs corresponding to the indicated number of optimizable determinant coefficients. Each of these directories contains: - 01_opt: directory containing the wave function optimization run; VMC energies shown in the plot are from these runs. - 02_sjdmc, 03_bfdmc: directories containing the DMC calculations without and with backflow, resepectively, containing: * dt1, dt4: directories containing DMC calculations at a different time step. The dmc.hist file has been replaced with the output from the reblock utility in reblock.out. * dmc.dat: file containing per-time-step DMC results. * dmc0.dat: file containing the time-step-extrapolated DMC result. Fig27_lih_force --------------- * 01_opt: directory containing the Jastrow factor optimization run. * 02_gen: directory containing the VMC run to generate the local forces sample for analysis; the vmc_local_dump* files have been omitted. * 03_gen: directory containing: - vmc_forces_dump.dat, the local forces sample file made by concatenation of selected columns of the vmc_local_dump files omitted from 02_gen, - input, the standard input passed to the treat utility, - out, the standard output produced by the treat utility, - P.dat, assess.dat, and fit.dat, plot files produced by the treat utility used to make the plot. Tab01_neon_opt -------------- * Opt_Jas, Opt_Jas_and_BF, Opt_Jas_and_orbs: directories containing optimization runs of the indicated sets of parameters, each containing: - Filtered_unrew_varmin, MedianADmin, Rewt_varmin, MADmin, QuartileDiffmin, Unrewt_varmin: directories containing optimization runs which minimize the indicated target function. Other figures ============= For the data used to make other figures, refer to the references given in the manuscript and their corresponding Supplementary Material and Open Data repositories. Below we give the DOIs of the main references for each figure. Fig. 10: 10.1063/1.4811651 10.1063/1.4907589 10.1063/1.4984046 Figs. 13-14: 10.1103/physrevb.98.161105 Fig. 15: 10.1103/physrevlett.120.177701 Figs. 17-18: 10.1103/physrevb.94.041410 Fig. 19-22: 10.1103/physrevb.80.245104 10.1103/physrevb.87.045131 Fig. 23-25: 10.1038/ncomms8794 10.1103/physrevb.94.134101 (NB, Fig. 16 is a schematic diagram containing no real data.) Missing figures =============== Fig. 12 was produced as a test a fair while ago, and the original data files are missing from our records. File formats and software versions ================================== * CASINO files are compatible with CASINO version 2.13 and later. For information on how to get a copy of CASINO visit: http://vallico.net/casinoqmc/