This file describes the contents of the tarballs and lists compatible versions of the software they relate to. ============== Software notes ============== 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/ CASINO input/output files ------------------------- Here we describe the purpose of the various CASINO input/output files included in the tarballs. Input files: - input: CASINO input file for the (last) calculation run in the directory. - correlation.data: CASINO parameter file containing the optimized wave function parameter values used in the calculation. Output files: - out, out.: CASINO output files reporting the progress of the calculation. In directories where CASINO has been run multiple times, 'out' is the output file of the last run, and out.1 ... out. are the output files for the first runs. - expval.data: CASINO expectation value file, containing the pair-correlation function and/or the recombining-pair momentum density and/or the one-body density matrix. The data can be extracted and manipulated using the 'plot_expval' tool distributed with CASINO. - vmc.hist_reblock, dmc.hist_reblock: Output from running the 'reblock' CASINO tool after a calculation, which yields the final VMC or DMC energy. These files replace the very large vmc.hist and dmc.hist files produced by CASINO, not included in the tarballs due to space considerations. Note on RPMDs ------------- The recombining-pair momentum densities were calculated with a development version of CASINO. To re-run the evaluation of the RPMD with an official version of CASINO the 'input' file must be edited by: * removing any reference to "pos_mom_den", * setting "mom_den" to "T", and * adding the input block: %block on_top_pair 3 1 1 1 %endblock on_top_pair This affects the "input" files but does not affect the "expval.data" files in the tarballs, which should be compatible with official versions of CASINO. ==================== Contents of tarballs ==================== h_in_HEG_main.tar.gz (in h-in-HEG-main.zip) ==================== This tarball contains files from the VMC and DMC calculations for the hole-in-HEG system at the various values of mh and rs. Total energies and PCFs were evaluated in these calculations. The tarball consists of a root diretory named h_in_HEG_main containing subdirectories named m/rs/vmc/ m/rs/dmc/dt
/ where is the hole mass, is the rs density parameter and
is a DMC time step. In select cases the one-body density matrix was evaluated within VMC, and the results can be found in directories named m/rs/vmc_obdm/ HEG_main.tar.gz (in HEG-main.zip) =============== This tarball contains files from the VMC and DMC calculations for the HEG (used as reference to evaluate the relaxation energy of the hole- in-HEG system) at various values of rs. Total energies and PCFs were evaluated in these calculations. The tarball consists of a root diretory named HEG_main containing subdirectories named rs/vmc/ rs/dmc/dt
/ where is the rs density parameter and
is a DMC times step. isolated_trion.tar.gz (in isolated-trion.zip) ===================== This tarball contains files from the DMC calculations for the isolated trion at various hole masses. Total energies were evaluated in these calculations. The tarball consists of a root diretory named isolated_trion containing subdirectories named m/dmc/dt
/ mInf/dmc/dt
/ mZero/r/dmc/dt
/ where is the hole mass, with 'Inf' and 'Zero' referring to the infinite- and zero-mass limits, respectively, is the fixed separation used in the zero-mass limit, and
is a DMC time step. In select cases the PCF was evaluated within VMC, and the results can be found in directories named m/vmc_pcf/ RPMD_HQ.tar.gz (in RPMD-HQ.zip) ============== This tarball contains files from the high-quality VMC evaluation of the recombining-pair momentum density of the hole-in-HEG system at four pairs of values (mh,rs). The trial wave functions were optimized using 500,000 VMC configurations. The tarball consists of a root diretory named RPMD_HQ containing subdirectories named m/rs/wfn where is the hole mass, is the rs density parameter and indexes the different sets of wave function parameters used to evaluate each RPMD. h_in_HEG_finite_size.tar.gz (in h-in-HEG-finite-size.zip) =========================== This tarball contains files from the VMC and DMC calculations for the hole-in-HEG system for various system sizes at select values of mh and rs. Total energies, PCFs and recombining-pair momentum densities were evaluated in these calculations. The tarball consists of a root diretory named h_in_HEG_finite_size containing subdirectories named m/rs/N/vmc/ m/rs/N/dmc/dt
/ m/rs/N/RPMD/ where is the hole mass, is the rs density parameter, is the number of electrons in the system and
is a DMC time step. HEG_finite_size.tar.gz (in HEG-finite-size.zip) ====================== This tarball contains files from the VMC and DMC calculations for the HEG (used as reference to evaluate the relaxation energy of the hole- in-HEG system) for various system sizes at select values of rs. Total energies were evaluated in these calculations. The tarball consists of a root diretory named HEG_finite_size containing subdirectories named rs/N/vmc/ rs/N/dmc/dt
/ where is the rs density parameter, is the number of electrons in the system, and
is a DMC time step. h_in_HEG_planewave.tar.gz (in h-in-HEG-planewave.zip) ========================= This tarball contains files from the VMC and DMC calculations for the hole-in-HEG system using a wave function consisting of simple plane-wave orbitals at select values of mh and rs. Total energies, PCFs and recombining-pair momentum densities were evaluated in these calculations. The tarball consists of a root diretory named h_in_HEG_main containing subdirectories named m/rs/vmc/ m/rs/dmc/dt
/ m/rs/RPMD/ where is the hole mass, is the rs density parameter and
is a DMC time step. RPMD_LQ.tar.gz (in RPMD-LQ.zip) ============== This tarball contains files from the low-quality VMC evaluation of the recombining-pair momentum density of the hole-in-HEG system at two pairs of values (mh,rs), using both our optimized trial wave function and a simple plane-wave wave function. The trial wave functions were optimized using 20,000 VMC configurations. The tarball consists of a root diretory named RPMD_LQ containing subdirectories named m/rs/RPMD/wfn/ m/rs/RPMD_planewave/wfn/ where is the hole mass, is the rs density parameter and indexes the different sets of wave function parameters used to evaluate each RPMD. screening_charge.tar.gz (in screening-charge.zip) ======================= This tarball contains files from the VMC and DMC calculations for the hole-in-HEG system at mh=0.5 a.u., rs=0.5 a.u., which were used for the evaluation of the screening charge. Total energies and PCFs were evaluated in these calculations. The tarball consists of a root diretory named screening_charge containing subdirectories named vmc/ dmc/dt
/ where
is a DMC time step.