CHANGES FILE
============
This file provides a summary of the DIARY file. It lists only the
most important changes for each release.
CASINO_v2.14.0 -- in development
==============
* Support for compressed multi-determinant expansions.
* Complex geminal wave functions
* On-the-fly reblocking now works through restarts for VMC and DMC.
No more need to use reblock utility for most purposes.
* New 'block time' facility where user can specify the time to be spent
in a VMC or DMC block, rather than specifying the number of blocks,
which is much more convenient.
* Automatic block resetting following DMC catastrophe now restores the
expval.data file from an earlier backup in addition to config file.
* Altered correlation.data format so no longer necessary to manually insert
long lists of atom numbers in Jastrow chi and f functions. See examples.
* Gaussian f functions in periodic systems.
* Full implementation of shared memory for Gaussian basis set calculations.
* Considerable reduction in memory for large systems on many processors
(especially for T-moves and forces) and wider use of shared memory where
appropriate. Total shared memory requirements now independent of the total
number of cores (only on the number of cores/node).
* Testrun computation of size of shared memory partition on arbitrary
number of processors (required at runtime on some machines).
* Fixed non-generality of Posix shared memory implementation (including
new Posix-BGQ variant to bypass bugs on Blue Gene/Qs).
* Easier to vary random number sequence on restart.
* Symmetrization of QMC charge density.
* MDT's LOUIS quantum trajectory code included as CASINO utility.
* Test suite for Gaussian basis higher angular momentum functions.
* Breakdown of e-e interaction into Hartree and XC.
* Two-body Jastrow term with cylindrical symmetry, intended for 2D periodic
systems with atoms.
* Better support for Blue Gene/Qs in general (e.g. Mira, Cetus, Vesta)
* Out file in VMC calculations made more useful and less confusing. Restarted
VMC calculations now print the actual answer including data from previous
runs (rather than just the block average of the current run), and also an
estimate of serial correlation produced both with the correlation time
method and on-the-fly reblocking.
* The 'dmc.status' file is now deleted on successful conclusion of DMC run
(at which point it just replicates information in the output file).
* Fixed long-standing error in treatment of Gaussian g functions in
GAUSSIAN-->CASINO converter.
* Fixed serious error in treatment of Gaussian f functions by the
CRYSTAL-->CASINO converter.
* Added support for Gaussian f functions to GAMESS converter gamess2qmc.
* Fixed serious error which broke multideterminant reference configurations
in xwfn.data.
* Better support for Windows/Cygwin environments (serial and parallel,
Cygwin executables and native Windows exeutables)
* Hugely expanded discussion of parallel calculations in manual.
* Old keyword set flagged as 'severely deprecated'.
* New interactive CASINO website : vallico.net/casinoqmc
* New discussion forum : vallico.net/casino-forum
* Online form for immediate download of CASINO with tickbox requests for CASINO
services
* Discussion forum, CASINO downloads, posting on CASINO web site now accessed
using general CASINO login ID and password.
* New developer mailing list
* Old casino-users@tcm.phy.cam.ac.uk mailing list discontinued (subscribe
to the 'General Announcements' section of the discussion forum instead).
* New utilities: update_src, champ_to_casino_pp
* Utility renaming: graphit --> graphdmc, ve --> envmc, vevp --> envmcvp
(old names may still be used).
* ptm pseudopotential utility extended to use f,g functions as well as s,p,d
* Interfaces: new interface to the MCEXX DFT code; converters also provided
for A2sp2K program (numerical atomic orbitals --> awfn.data) and the
2dHF program (numerical diatomic orbitals --> dwfn.data); general converter
for MOLDEN format (providing support for CFOUR, DALTON, MOLPRO, ORCA, PSI-4,
TURBOMOLE and potentially other codes). Support for CRYSTAL up to the 2017
version.
* A large number of bugfixes, speedups and minor improvements.
CASINO_v2.12.0 -- 3-2013
==============
* Implementation of various alternative VMC sampling algorithms.
* Various improvements to new general Jastrow (gjastrow) function.
* First implementation of geminal (and multi-geminal) wave functions.
* Partial implementation of shared memory Gaussians.
* Much faster f function evaluation for standard Jastrow function (pjastrow)
(the rate limiting step in many systems).
* Emin and backflow now allowed with non-collinear spins.
* The dmc_poprenorm feature may now be used in combination with the
new (2.8) config redistribution algorithm.
* Plotting of spin-density matrix.
* New vmc_dmc_equil RUNTYPE.
* Better syntax highlighting support.
* New runqmc --info option.
* Support for new big machines: Titan, Hartree, K computer, etc. including
support for machines which require file 'staging' (i.e. the login nodes
and compute nodes have completely separate file systems).
* Better installation documentation.
* Interfaces: CRYSTAL09 - now works properly with contracted f functions.
Parallel support.
* A large number of bugfixes, speedups and minor improvements.
CASINO_v2.10.0 -- 2-2012
==============
* Coupled DMC-DFT molecular dynamics. Handled by new 'runqmcmd' script
in collaboration with PWSCF.
* Complete redesign of QMC_ARCH/QMC_ID system for architecture-dependent
compilation and running of CASINO: QMC_ARCH/QMC_ID replaced by CASINO_ARCH.
Architectures files in arch/data - now includes all runtime options and
behaviour, as well as compilation options.
New 'install' script which automatically generates the required files.
See installation section of the manual and arch/README
New automatic installation procedure (alternative manual one if required):
1. Unpack the CASINO_vXXX.tar.gz distribution in your home directory.
2. Change into the newly-created CASINO directory.
3. Run ./install and follow the prompts.
* New improved runqmc script for running the code (all command line options
have changed - see the manual).
* Fully functioning Posix and System V shared memory.
* More flexible checkpointing system (improved possibilities to restrict
writing of config.out files).
* New and better format binary blip file bwfn.data.bin (old bwfn.data.b1
still supported). Blip evaluation module rewritten and streamlined.
* Better OpenMP support.
* Faster sparse matrix multipliers in Gaussian orbital evaluation.
* Consolidation of tools used to build CASINO (directory build_tools).
Automatic generation of DIARY file from git log etc.
* Script to automate twist averaging calcs with PWSCF and CASINO (previously
only possible with CASTEP and CASINO).
* Auto-continue feature for batch queue systems.
* Simulation cell may now be given by 3x3 integer matrix SCELL_MATRIX
multiplying the primitive cell lattice vectors. This is generalization of
existing NPCELL 3-vector block which gives number of primitive cells
in each dimension.
* Localized objects such as molecules now translated automatically into
the middle of the blip grid.
* Major revision of the CASINO manual.
* Old NUM_CPUS_IN_GROUP facility for splitting blip files over cores
removed. Use Shm instead (thus bwfn.data.b2/b3 binary blip files no
longer supported).
* Other now redundant keywords: USE_MPIIO, REDIST_PERIOD
* A very large number of bugfixes, speedups and minor improvements.
* Full CASINO support integrated in PWSCF (with proper documentation).
CASINO distribution now includes 'runpwscf' script.
* Interfaces: Gaussian09
GAMESS now works with cusp correction for all-electron calcs
PWSCF - see above
CRYSTAL pseudopotential library and examples updated to reflect
pseudopotential format change in CRYSTAL09.
CASINO_v2.8.0 -- 2.2011
=============
* Multiple important bug fixes (principally for DMC, SHM and periodic core
polarization potentials).
* New parallel DMC algorithm with essentially perfect linear scaling. Whole
code very much faster on large numbers of processors (tested up to 164000
cores).
* "Preliminary DMC" algorithm where DMC equilibration can be done with much
smaller number of configs and consequent large speedup.
* Capability to use multiple pseudopotentials for elements with the same
atomic number.
* Density accumulation in atoms.
* Various fixes for very large systems (e.g. previously there could be
problems with running out of 32-bit integers to represent things).
* Posix shared memory in addition to System V.
* B-splined external potentials.
* New doc/MACHINES file explaining how to set up and use complex
multi-user systems with customized set ups (currently only the
US Jaguar and UK Hector systems).
* New -njobs argument to runqmc script (allowing one to run sets of
completely independent jobs with one batch queue submission, where
local user policy allows).
* QMC-MD reweighting, allowing Grossman/Mitas style coupled DMC molecular
dynamics (automated script currently being written by MDT - please ask).
Also added DMC space-warping (adjust electron coordinates of existing
population to ion positions in new wave function) which is helpful
with this.
* Update of ABINIT and GP pseudopotential converters to modern standards.
* Architectures : cray-xt4-path/pgf, cray-xt5-path/pgf, cray-xt6-path/pgf
* Interfaces: CRYSTAL09
* Various minor bugfixes and speed improvements.
From now on public releases will be even numbered (2.6, 2.8 etc.) and
internal development versions will be odd numbered (2.7, 2.9 etc..).
CASINO_v2.6.0 -- 10.2010
=============
* Major bugs in spin-polarized periodic Gaussian calculations (introduced
in 2.2/2.4) fixed.
* External magnetic fields
* Allow use of OpenMP as a new parallelization level.
* Hard-sphere interaction potential
* Relaxed assumption that pseudopotentials contain only s/p/d.
* Relativistic corrections for systems other than single atoms.
* Reptation Monte Carlo (provisional)
* Energy minimization for complex wave functions
* Other bugfixes and speed improvements.
* Utilities: opt_crystal, percent_calculator
CASINO_v2.5.0 -- 09.2009
============
* Re-implemented energy minimization
* Implemented localization tensor accumulation
* Fixed several major bugs in 2.4 (spin polarized blips, SHM code)
* Other bugfixes and speed improvements.
* Utilities: combine_cdata
CASINO_v2.4.0 -- 09.2009
=============
* Officially now requiring MPI 2
* Now using BLAS and LAPACK, with an option for hardware-optimized versions
* Implemented additional DMC options: norm-conservation, independent
populations, fixed-population
* Implemented Slater-type orbitals
* Implemented Jastrow D term (intended to account for Van-der-Waals
interactions)
* Implemented optional shared-memory allocation for blip coefficients
* Implemented optional MPI i/o for binary blip files
* Implemented improved parameter limiting method
* Replaced a bunch of numerical routines
* Added syntax-highlighting files for VIM and EMACS
* Interfaces: GAMESS-US, ADF
* Bugfixes and speed improvements.
CASINO_v2.3.0 -- 10.2008
=============
* Officially now using Fortran 95
* Preliminary on-the-fly reblocking algorithm.
* Improved optimization of complex wave functions in varmin and madmin.
* Support for CRYSTAL 06 in converter and run scripts/optimizer
* Utilities: job_in_queue
* Bugfixes and speed improvements.
CASINO_v2.2.0 -- 08.2008
=============
* Introduced simplified Makefile system
* Implemented Badinski-Needs calculation of forces for PP systems
* Implemented momentum density accumulation
* Implemented Slater pairing orbitals
* Implemented general three-body Jastrow H term
* Implemented biexciton and exmol wave functions
* Ability to turn pairing orbitals complex
* Ability to distribute blip coefficients across several nodes
* Improvements to Emin
* Sped up the backflow implementation
* Re-structured the code, introducing automatic handling of wave functions
* Utilities: twistav
* Removed vmc_method=2.
* Fix for major bug in core polarization potentials.
CASINO_v2.1.0 -- 07.2007
=============
* New flexible config.in/out format, to replace vmc.posin/out,
varmin_coeffs.data and .varmin_ran_save.
* Logarithms of determinants rather than determinants used internally.
* Working CASINO to ABINIT pseudo converter with projectors
* Automatic CASINO testing
* Compilation option review
* Casula non-local pseudopotential scheme
* Complex orbitals. Fixed-phase DMC.
* New method for calculating finite-size effects. Twist averaging.
* Virtual parallel facility.
* Overhaul of new Emin facility.
* Optimization by MAD minimization.
* Architectures: linuxpc-ifort-pbs-parallel
* Bugfixes and improvements.
CASINO_v2.0.0 -- 08.2006
=============
* Introduced: correlation.data, expot.data, expval.data.
* Removed: heg.data.
* Implemented awfn and gwfn orbital optimization.
* Ability to deal with particles of arbitrary mass and charge.
* Ability to mix 'free' orbitals (HEG-type) with atomic orbitals.
* Ability to use external potentials.
* Ability to compute several expectation values other than the energy.
* Ability to produce multidimensional plots of several quantities.
* Added linear-least-squares energy minimization.
* Added internal job-chaining capability.
* Global overhaul.
* Utilities: make_new_mpc, plot_2D, runqmc (prev. runqmc renamed to multirun),
job, wherejob, casino_update, menugrep, qmc_compiler, qmc_make, plot_mpc.
* Architectures: linuxpc-g95, linuxpc-ifort-tcm-parallel, linuxpc-iforte.
* Bugfixes and improvements.
CASINO_v1.8.2 -- 05.2005
=============
* Implemented complex wave functions.
* Implemented non-collinear spin capabilities.
* Implemented Umrigar-Nightingale-Runge Green's function modifications.
* Implemented Drummond-Towler-Needs Jastrow factor.
* Implemented Drummond-Needs variance minimization for linear Jastrow params.
* Implemented Lopez Rios-Ma-Drummond-Towler-Needs backflow.
* Implemented configuration-by-configuration VMC and DMC.
* Removed dependence on external libraries.
* Renewed pseudopotential library with Trail-Needs pseudopotentials.
* Improved variance minimization performance.
* Utilities: clearup, quickblock, seevarmin, runqmc, tcm_comps, checkdeps,
format_pos, vet, preprocess, ve_new.
* Architectures: linuxpc-ifort, ibm_pseries, hitachi, linuxpc-efc-pbs-parallel,
opteron-sge-parallel.
* Bugfixes and improvements.
CASINO_v1.7.0 -- 01.2004
=============
* Implemented 2D Jastrow factor.
* Implemented 2D MPC interaction.
* Implemented MPC interaction for Wigner crystals and excited HEGs.
* Implemented Minkowski reduction in minimum-image distance calculation.
* Implemented automatic recovery from population catastrophe in DMC.
* Ability to deal with 'spline' basis set in swfn.data.
* Improved config-transfer efficiency in DMC.
* Implemented computation of relativistic corrections for closed-shell atoms.
* Utilities: plot_corr, format_spline, modify_inputs.
* Architectures: sun, sun-nqs-parallel, alpha-pbs-parallel, linuxpc-compaq,
linuxpc-ifc-pbs-parallel, linuxpc-ifc-tcm-parallel, altix.
* Interfaces: CASTEP, CRYSTAL200X, JEEP.
* Bugfixes and improvements.
CASINO_v1.6.0 -- 06.2003 (?)
=============
* Ability to use CPPs in 2D slab systems.
* Implemented Fahy-Wang-Louie VMC method.
* Dynamically-allocated DMC configs.
* Ability to treat 2D jellium slabs.
* Implemented RANLUX pseudorandom-number generator.
* Implemented NL2SOL as minimizer.
* Implemented Gaussian cusp corrections.
* Replaced configs_xxx with single config.in/out.
* Slater matrix sparsity taken advantage of.
* Utilities: plot_hist, billy, apprentice.
* Architectures: linuxpc-nag, linuxpc-lahey, linuxpc-pgf, linuxpc-*-parallel,
alpha-parallel, fujitsu.
* Interfaces: ABINIT.
* Bugfixes and improvements.
CASINO_v1.5.0 -- 02.2002
=============
* Rewrote DMC algorithm for consistency.
* Utilities: plot_vmc_hist, extrapolate_tau, extrapolate_N, rmstore.
* Architectures: linuxpc-ifc.
* Interfaces: TURBOMOLE.
* Bugfixes and improvements.
CASINO_v1.4.0 -- 06.2001
=============
* Ability to deal with 2D/3D electron-hole gases.
* Ability to compute pair-correlation functions for HEGs and EHGs.
* Ability to use CPPs in periodic systems.
* Ability to deal with 'blip' basis set in bwfn.data.
* Introduced new DMC algorithm and population control method.
* Utilities: ve.
* Architectures: IBM SP3.
* Bugfixes and improvements.
CASINO_v1.3.0 -- 03.2001
=============
* Redesigned pwfn.data.
* Ability to use MPC interaction on systems without inversion symmetry.
* Metallic systems.
* Utilities: optimize_a.
* Architectures: octane.
* Interfaces: PWSCF.
* Bugfixes and improvements.
CASINO_v1.1.0 -- 08.2000
=============
* Implemented ESDF format for input file and help system.
* Added CASINO/examples directory.
* Ability to treat excited HEGs and 2D HEGs.
* Help system
* Bugfixes.
CASINO_v1.0.0 -- 07.2000
=============
* Completely new Fortran 90 code 'CASINO' (with some old f77 routines from
prior code translated and reused).
* Generalization to systems of arbitrary geometry, dimensionality and
periodicity. Geometry info now in xwfn.data rather than input.
* New interaction module : generalized Ewald routine, MPC, finite coulomb
* New variance minimization module (previously separate utility).
* New general plane-wave orbital routine.
* Ability to treat HEG.
* Interfaces: CRYSTAL9x, Gaussian9X.
* Generic Makefile
* run scripts : runvmc/rundmc/runvarmin
* Bugfixes and improvements.