To obtain accurate results with ground state Quantum Monte Carlo methods (such as Variational and Diffusion Monte Carlo) an accurate trial wave function is essential. Such a wave function for an electron system will be typically given by the product of two factors: (1) a Jastrow term describing electronic correlations and (2) a Slater determinant of suitable single particle orbitals
where is the vector containing the position of all electrons and is the position of the -th electron. While there is great freedom in the definition of the Jastrow term, that can then be variationally optimized, the single particle orbitals have to be computed in using Density Functional Theory.
The ESInterfaceBase module provides a base class for a general interface to generate single particle orbitals for QMC simulations performed using QMCPack; implementations of specific interfaces as derived classes of ESInterfaceBase are available as separate modules.
The ESInterfaceBase module can be found in the QMCQEPack branch of the QMCPack git repository https://github.com/michruggeri/qmcpack/tree/QMCQEPack. After cloning and getting to the QMCQEPack branch with
git clone https://github.com/michruggeri/qmcpack.git
git checkout QMCQEPack
one can proceed to build the QMCPack software, as
detailed in the official QMCPack documentation https://qmcpack.org/documentation, or in the manual available
manual subdirectory in the main QMCPack directory.
The tests for this code are part of the deterministic unit tests for QMCPack, that can be run with the command
ctest -R interface
Note that the code is tested using the GCC compiler and OpenMPI.
The source code is available available from https://github.com/michruggeri/qmcpack/tree/QMCQEPack in the
QMCQEPack branch. Specifically relevant files for this module include: