Activity for Harald Forbert
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Harald Forbert committed [r18572]
bugfix and cleanup [Felix Uhl]
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Using a thermal gaussian free particle distribution for initializing helium coordinates [Felix Uhl]
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Fix for crash if incompatible options are given to PIMD code [Felix Uhl, Harald Forbert, Christoph Schran, Fabien Brieu, Ondrej Marsalek]
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bug fixes in helium init to avoid undefined behaviour [Felix Uhl]
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Useful initialization for helium droplet simulations, as well as refinement on metropolis acceptance for out of droplet steps [Felix Uhl]
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adjusting accuracy and default parameters [Fabien Brieuc]
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Removed unnecessary casts, trying to fix ref values [Fabien Brieuc / Felix Uhl]
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Add the Quantum Thermal Bath Thermostat for Path Integral MD [Fabien Brieuc]
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Removing even more unused variables and pretty [Felix Uhl]
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Removing unused variables [Felix Uhl]
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Generalizing the Helium code to accept all kinds of atoms [Felix Uhl]
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Acceleration of the PIGLET thermostatting step [Felix Uhl]
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Increasing PILE sampling Efficency [Felix Uhl / Fabien Brieuc]
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Shortened runtime of regtests involving the Worm algorithm [fuhl]
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corrected input parsing and default values for pile thermostat in PINT code [fuhl]
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removed statements, that disturbe coding conventions [fuhl]
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fixing unused variables and parameters in worm algorithm [fuhl]
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Adding the canonical Worm algorithm as alternative permutation sampling algorithm in the helium code [rperez]
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Made a warning about the RESPA integration step more consitent with normal mode springs. Skip warning in case of exact integration [fuhl]
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Replaced MD counter by PINT counter for PINT simulations
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Regtest for helium microsolvation [cschran]
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bug fixes in helium code [fuhl and cschran]
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(Minor changes to helium code:)
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memory leak fix in helium code in case num_env ...
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adjust tolerance [cschran]
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Changes the helium reference values to the corr...
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Changes helium code to be independent from the ...
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Removed unused variables from last patch [Felix...
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Calculates and prints out the path integral act...
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moved initialization of helium%rho_incr to othe...
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improved information output in piglet code (fuh...
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fix division by zero in some cases and clear he...
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fix some uninitalized variable usage (cschran)
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added keyword to regtest input that was default...
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removed unused var in call
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Various improvements of the helium code (mostly...
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Added references for PILE and PIGLET thermostat...
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fixed uninitialized value problem in piglet.
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cleaning pint types of unwanted spaces and corr...
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Added PIGLET thermostat to PI code [Felix Uhl]
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adjusted WRITE statements in PINT code to obey ...
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left intentionally blank
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adjusted tolerance
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added file missing from last commit (plus some ...
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Added Path Integral Langevin Equation (PILE) Th...
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BugFix for GLE Cholesky decomposition that some...
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BugFix: Now virtual sites can be initialized wi...
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Added new bending potential type, a Legendre ex...
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get rid of accidental implicit save variable.
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Added Imaginary time stride keyword for pimd to
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another leak fix
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leak fix
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Added RPMD propagator and exact harmonic integr...
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