HANDE is controlled via an input file which is a simple lua script. This has the advantage of creating a clean, simple interface to HANDE whilst allowing advanced users to perform complex simulations without requiring parsing complicated (and perhaps bespoke) logic in a custom input parser. Future work will include exposing more of HANDE via the lua API, thus increasing the flexibility available.
Running a simulation typically involves creating a quantum system (i.e. a collection of spins/fermions/etc acting under a specified Hamiltonian) and then performing one or more calculations on that system. Both tasks involve calling functions from the input file.
The following sections detail options available in each system and calculation function. Variables can be required (i.e. must be specified if a function is called) or optional (in which case the default is stated). The type (e.g. float, such as 1.234; integer, such as 1; boolean, either true or false) of each variable is also given.
All functions which create a system return a pointer to a system object (which currently cannot be manipulated or inspected from lua). All calculation functions take this variable as an argument.
systems/lattice systems/uegs systems/generic
All QMC methods (FCIQMC, CCMC, DMQMC and the simple FCIQMC implementation) return a pointer to a qmc_state object (which cannot be directly manipulated or inspected from lua) as the first return value. They also accept such an object as an optional argument to resume a previous QMC calculation. Additional, calculation-specific, values are returned in some cases, as described in the relevant section.
calcs/fci calcs/hilbert calcs/canonical_energy calcs/fciqmc calcs/ccmc calcs/dmqmc calcs/simple_fciqmc calcs/common
utils/utils
lua_intro