Activity for Alexey Akimov
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Alexey Akimov committed [ac9143]
Updated the call of the eigensolver in the Fock to density matrix procedures. Also, updated some of the tutorials to properly use the eigensolver functions - the recently updated format
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Fixed bugs due to recent redefinition of the solve_eigen interface. Added Mulliken population analysis functionality and exposed it to Python
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Updated Doxygen to be less verbose, not to produce LaTeX and to exclude documenting external dependencies like Eigen
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extended the travis build time limit
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Use vector container instead of c-type arrays in model parameters
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Add the autodoc generation
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Exposed Fermi populations for electrons and holes
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Update Readme
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Fix a bug )
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Exposed the merge_sort function to Python
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Fixed the bug Kosuke reported about the ida function
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Added a function for computing SH populations based on the states of all trajectories
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Tiny bug fix
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Merge branch 'master' of https://github.com/Quantum-Dynamics-Hub/libra-code
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Ok, added LaTeX
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Fixed a bug in I_1D and made the pw_overlaps more efficient via smaller function calls
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Convert the Fermi energy as read from the QE output from the Rydberg to Ha
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Started adding stuff from ErgoSCF into Libra in a modular way. So far added new classes TimeMeter for timing, added ergo-defined numeric types and added libergoscf namespace - this is actually a very convenient concept when integrating other codes into Libra - just put their native datatypes into corresponding namespaces. Very importantly - the data types for storing atomic basis functions are now included, but in a more OOP and modular way. The tests (not yet true unittests) are added for ne...
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A major modification: the underlying MATRIX and CMATRIX classes are now derived from a common template class, hence they now consistently share similar algorithms and methods. The package has also been refactores, to reduce the existing dependencies and improve the modularity, so hopefully it becomes easier to use and faster to complile or re-compile. Also, I have started putting systematic unit tests at the Python level. So far, they are available for the MATRIX and CMATRIX classes and relat...
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Fixed the sign in the I_1D and pw_overlaps
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Added the script for the stochastic and quasi-stochastic Hamiltonian calculations in a model system (submitted manuscript)
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Added README
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Merge branch 'master' of https://github.com/ale...
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Fixing and maintaining some of the ANN stuff......
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Added some useful methods of the CMATRIX and MA...
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Added a resorting algorithm that finds the perm...
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Merge branch 'master' of https://github.com/ale...
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Fixed indentation bug in tsh.py
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Added the module for computing the ACF of time ...
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Added a module for fitting data to several fit ...
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Updated the tsh module of libra_py - added ID-A...
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Added a Python-level function for reading GAMES...
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Added Pm_m_n space group
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Restructured the ForceField files, added some m...
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Exposed copy-constructor and deep copy methods ...
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Adjusted many places to comply with the newer c...
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forgot to add in the previous commit
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Added C++ functions for computing the overlap m...
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Modified the types of the objects produced by t...
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Added or modified the examples showing how to r...
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Misc changes
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Added push_submatrix and pop_submatrix function...
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Generalized functions for reading QE files: wav...
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Added the test script showing how to read QE wa...
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Removed the upper_tag parameters, since it is n...
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Add a tutorial showing how to mix two force fie...
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Fixed a bug in Angle_Record adding, also added ...
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Added new function for info extraction
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Return more descriptors about a read wavefunction
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Some constraints on SOC
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Added an option to process spinor wavefunctions
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Adding one of the latest version of the NA-MD c...
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Fixed a memory management bug in wavefunction r...
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Added QE_methods module to libra_py layer. The ...
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Misc
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Misc files change
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Special functions update
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Edited all the tutorial Python files to work on...
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Adjusted CMakeLists files in the sub-directorie...
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Now, we'll add all the dependencies in the sour...
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Polished the CMakeLists files needed for instal...
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No changes
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Added new functions for computing determinants ...
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Made the RELEASE version to be a default build
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A bug of the same type in the division operatio...
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Fixed a bug in MATRIX class: summation and subt...
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Added new function that computes the superposit...
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Exported a function for computing FSSH hopping ...
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Merge branch 'master' of https://github.com/ale...
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Fixed a minor bug with the sum of surface hoppi...
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Initial commit
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Added destructor for the listHamiltonian_QM cla...
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Added new format for files that can be read
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Added new funtionality to listHamiltonian_QM
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Fixed bugs with reading true PDB format. Now yo...
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