libracode Activity
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alexvakimov
Activity for libracode
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Alexey Akimov committed [10ffa0]
Use vector container instead of c-type arrays in model parameters
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Update Readme
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Fixed the sign in the I_1D and pw_overlaps
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GitHub committed [c4840f]
Update README.md
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Add the autodoc generation
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Added a function for computing SH populations based on the states of all trajectories
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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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Fixed the bug Kosuke reported about the ida function
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Exposed the merge_sort function 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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Fixed a bug in I_1D and made the pw_overlaps more efficient via smaller function calls
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extended the travis build time limit
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Tiny bug fix
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Ok, added LaTeX
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Merge branch 'master' of https://github.com/Quantum-Dynamics-Hub/libra-code
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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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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 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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Convert the Fermi energy as read from the QE output from the Rydberg to Ha
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Fix a bug )
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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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Exposed Fermi populations for electrons and holes
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Added README
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Merge branch 'master' of https://github.com/ale...
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Added some useful methods of the CMATRIX and MA...
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GitHub committed [3e7649]
Merge pull request #5 from WeiLiweili/master
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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 a resorting algorithm that finds the perm...
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weili committed [e12ef0]
Tutorial for calculating IR for a given MD xyz ...
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GitHub committed [a3c799]
Create README.md
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Added the module for computing the ACF of time ...
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Fixed indentation bug in tsh.py
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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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Modified the types of the objects produced by t...
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Added C++ functions for computing the overlap m...
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Misc changes
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Added or modified the examples showing how to r...
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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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Fixed a bug in Angle_Record adding, also added ...
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Add a tutorial showing how to mix two force fie...
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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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No changes
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Misc files change
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Added new functions for computing determinants ...
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Polished the CMakeLists files needed for instal...
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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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Edited all the tutorial Python files to work on...
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Special functions update
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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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Added destructor for the listHamiltonian_QM cla...
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Added new funtionality to listHamiltonian_QM
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Added new format for files that can be read
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Fixed bugs with reading true PDB format. Now yo...
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Precluded use of LJ_Coulomb functional (which i...
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Added extensive tutorials and examples (and als...
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Updated the test-tutorial Python files so make ...
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Get rid of the randomness in the Electronic obj...
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All the initialization functions (in Chemsystem...
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Revised the context tutorial for reading QE-gen...
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Fixed the unit conversion issue for system box ...
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Updated the test-tutorials for Random number ge...
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Fixed a bug in MATRIX: multiplication of an N x...
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Updated test-tutorials for RigidBody and Utils ...
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Exported is_ members of Atom, Group, and Molecu...
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Added a member function to Electronic class. Th...
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Added functions for accessing occupations and e...
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Added more general versions of the pop_matrix a...
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Added option to construct chemical systems from...
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Added couple new functions to the listHamiltoni...
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Added new fragment rotation function
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Added diabatic grid propagator for electron-nuc...
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Fixed a bug: Removed Gaussian normalization fac...
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Added long-wanted functions for computing S^{1/...
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Added functions for computing overlaps of the S...
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Added new data type - SD (Slater Determinant) f...
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Added functions (wrappers of the Eigen utilitie...
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Added overloaded MO_overlap functions - to deal...
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Added opportunity to export the model Hamiltoni...
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