QMcBeaver Perform QMc calculations on atoms and molecules
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calculate calculator perform calculation calculation molecule calculation qmc calculation

QMcBeaver Description

Perform QMc calculations on atoms and molecules QMcBeaver is an object-oriented program to perform Quantum Monte Carlo calculations on molecules and atoms. QMcBeaver is designed to be easy to modify, allowing new ideas to be quickly implemented. Here are some key features of "QMcBeaver": · An efficient initialization routine (Initialization, see publications). · An efficient statistical decorrelation method (Dynamic Distributable Decorrelation Algorithm (DDDA), see publications). · An efficient parallelization method (Manager-Worker Parallelization, see publications). · The ability to run on a GPU (experimental stage, see publications). · Psuedopotentials (H-Ar done, some work is necessary for initializing the rest...) · Analytic first derivatives with respect to all Jastrow parameters, CI coefficients, and MO coefficients. · A system to checkpoint calculations. · The code has been extensively (and recently) tested with mpicc, gcc, Intel's icc, AIX, Tru64 compilers, and we've played around with a couple others including Cray, Irix, PGI, etc. · The code works well with LAMPI, OpenMPI, and MPICH 2 · It was designed to be used with LAPACK, GotoBLAS, ATLAS, linking directly to Fortran. Interfaces for HDF5 and SPRNG have also been programmed · Provides interoperability scripts for Jaguar and GAMESS, as well as a couple scripts that use GNUPLOT. Requirements: · Python What's New in This Release: · Fixed a problem in QMCDerivativeProperties. If there are no samples in the QMCProperties, it divides by zero when it tries to calculate the effective time step.

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