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qmcpack/examples
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Paul Kent b7f97616da Add README in examples 2025-03-09 08:41:00 -04:00
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afqmc docs(): fix wrong .dat filename in afqmc tutorial 2023-02-23 14:58:12 +08:00
attic Set driver_version in inputs 2025-01-08 13:53:45 -05:00
molecules Increase tol 2025-02-20 09:57:17 -05:00
profiling actually this build is sufficient obsolete to no longer work 2019-03-05 10:47:20 -05:00
solids Set driver_version in inputs 2025-01-08 13:53:45 -05:00
CMakeLists.txt format CMake files. 2021-06-07 12:46:46 -05:00
README.md Add README in examples 2025-03-09 08:41:00 -04:00

README.md

This directory contains a limited number of examples of real-space QMC and AFQMC calculations.

A large number of additional examples are provided in qmcpack/nexus/examples. These include full workflows for molecular and solid-state calculations including trial wavefunction generation with Quantum ESPRESSO, GAMESS, PySCF, RMG DFT, and Quantum Package. Examples are also given for the use of all estimators. In many cases the workflows can be quickly adapted for research level calculations.