Practical guides to run QMCPACK and use conversion tools Sample input file: Complete workflowComplete workflow: optimization - vmc -dmcÂRestarting from previous runsHow to restart from a previous runSample Optimization BlockDiscussion on the optimization algorithms and the parameters that control optimizationAccelerating DMC calculationsShow how to use multipleqmc/@method='dmc' to speed up the equilibrationWhere are the results?Description of the output files and methods and tools for analysisDifferent methods for setting Samples fieldSettingsample parameter for optimizations and DMCPWSCF converterHow to install the pw2qmcpack.x converter for espresso-4.1Converting Pseudopotentials using ppconvertQMCTools working with external packages, e.g., GaussianSymmetrizing single particle orbitals for excited state calculationsUsing a routine to rotate orbitals to definite symmetries. |