A high-performance molecular quantum dynamics and spectroscopy package
- Documentation can be found at ( https://jprov410.github.io/mqds )
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PLDM (Partially Linearized Density Matrix) calculation of the reduced density matrix of a system-bath model where the bath consists of a set of harmonic oscillators.
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PLDM (Partially Linearized Density Matrix) calculation of the linear optical response function for a system-bath model where the bath consists of a set of harmonic oscillators.
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PLDM (Partially Linearized Density Matrix) calculation of the third order optical response function for a system-bath model where the bath consists of a set of harmonic oscillators.
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IPLDM (Iterative Partially Linearized Density Matrix) calculation of the reduced density matrix of a system-bath model where the bath consists of a set of harmonic oscillators. This calculation employs the "focusing" procedure, outlined in the IPLDM example directory.
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TWA (Truncated Wigner Approximation) calculation of the reduced density matrix of a system-bath model where the bath consists of a set of harmonic oscillators. (currently under construction)
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SQC (Symmetrical Quasi-Classical) calculation of the reduced density matrix of a system-bath model where the bath consists of a set of harmonic oscillators.
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SQC (Symmetrical Quasi-Classical) calculation of the linear optical response function of a system-bath model where the bath consists of a set of harmonic oscillators.
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EQUILIBRIUM Imaginary time path integral calculation of the exact equilibrium reduced density matrix in the site basis for a system that has populations bi-linearly coupled to a bath of harmonic oscillators.
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Travis CI build status: gfortran - 4.9, 5, 6, 7 & pgf90
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Codecov report: coverage reported by gfortran-6 build on Travis
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Documentation: Documentation can be found at ( https://jprov410.github.io/mqds )
Compilation of this program requires CMake minimum version 3.2.
To compile this program (from the current directory), execute mkdir build && cd build
followed by cmake ../ && make. To run tests, execute make test. The executables
will be in the run directory. To build the documentation, execute make docs.
JP gratefully acknowledges the Molecular Sciences Software Institute for funding the development of the MQDS package
