https://sourceforge.net/p/libracode/activity/Recent activity for libracodeenThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/10ffa0b0e6faca9fd266a894a5a316a12207a443/Use vector container instead of c-type arrays in model parametersAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/10ffa0b0e6faca9fd266a894a5a316a12207a443/https://sourceforge.net/p/libracode/code/ci/76c9779bf047eefdebecaffa5b9ab54a02046988/Update ReadmeAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/76c9779bf047eefdebecaffa5b9ab54a02046988/https://sourceforge.net/p/libracode/code/ci/a8a90b133c342afc87462e7f427f687627af1e78/Fixed the sign in the I_1D and pw_overlapsAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/a8a90b133c342afc87462e7f427f687627af1e78/https://sourceforge.net/p/libracode/code/ci/c4840fd80d6606d5fdc3bb9df8677675f2e244ca/Update README.mdGitHubThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/c4840fd80d6606d5fdc3bb9df8677675f2e244ca/https://sourceforge.net/p/libracode/code/ci/f48a00074bcd4cc56e37b87951a34efc04cc4ae0/Add the autodoc generationAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/f48a00074bcd4cc56e37b87951a34efc04cc4ae0/https://sourceforge.net/p/libracode/code/ci/ce38df7263ba01f7c840ccd1c4152dd0c075e69b/Added a function for computing SH populations based on the states of all trajectoriesAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/ce38df7263ba01f7c840ccd1c4152dd0c075e69b/https://sourceforge.net/p/libracode/code/ci/3ca844ef3d190f115a9e7dd009df78560ea4c225/Added the script for the stochastic and quasi-stochastic Hamiltonian calculations in a model system (submitted manuscript)Alexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/3ca844ef3d190f115a9e7dd009df78560ea4c225/https://sourceforge.net/p/libracode/code/ci/99493b77502e29737ae9dc06d85e0d753f922874/Fixed the bug Kosuke reported about the ida functionAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/99493b77502e29737ae9dc06d85e0d753f922874/https://sourceforge.net/p/libracode/code/ci/80f0ec8e956ee98d73d3bd2bf5a405b0790d4649/Exposed the merge_sort function to PythonAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/80f0ec8e956ee98d73d3bd2bf5a405b0790d4649/https://sourceforge.net/p/libracode/code/ci/53a07a0d2f2b0e79ce52a5486a62a42964bf6e60/Updated Doxygen to be less verbose, not to produce LaTeX and to exclude documenting external dependencies like EigenAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/53a07a0d2f2b0e79ce52a5486a62a42964bf6e60/https://sourceforge.net/p/libracode/code/ci/b6946a199a985e22da240f2bba6aaea304e5bfb2/Fixed a bug in I_1D and made the pw_overlaps more efficient via smaller function callsAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/b6946a199a985e22da240f2bba6aaea304e5bfb2/https://sourceforge.net/p/libracode/code/ci/79b9174fc8b9a850d9d39b99352ea0c81f1e5e7b/extended the travis build time limitAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/79b9174fc8b9a850d9d39b99352ea0c81f1e5e7b/https://sourceforge.net/p/libracode/code/ci/76c4bbc241868cd00202e5a6777a221da293dae5/Tiny bug fixAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/76c4bbc241868cd00202e5a6777a221da293dae5/https://sourceforge.net/p/libracode/code/ci/00a29098bc421366c329afc4c703cd7c287efadb/Ok, added LaTeXAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/00a29098bc421366c329afc4c703cd7c287efadb/https://sourceforge.net/p/libracode/code/ci/55dd61b998f070bdcb7b7fcc994bc1289d09dc1a/Merge branch 'master' of https://github.com/Quantum-Dynamics-Hub/libra-codeAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/55dd61b998f070bdcb7b7fcc994bc1289d09dc1a/https://sourceforge.net/p/libracode/code/ci/74144330bb2d0b745c97709de1b8fb68bce2bfd3/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...Alexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/74144330bb2d0b745c97709de1b8fb68bce2bfd3/https://sourceforge.net/p/libracode/code/ci/413c030644d2e8421a45001fcca54fd582a03160/Fixed bugs due to recent redefinition of the solve_eigen interface. Added Mulliken population analysis functionality and exposed it to PythonAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/413c030644d2e8421a45001fcca54fd582a03160/https://sourceforge.net/p/libracode/code/ci/ac9143e2a6a08109583d76b18ebd7d373b3bb029/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 formatAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/ac9143e2a6a08109583d76b18ebd7d373b3bb029/https://sourceforge.net/p/libracode/code/ci/caf438111d4a2cb8991c06dc4e1dd954565183ef/Convert the Fermi energy as read from the QE output from the Rydberg to HaAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/caf438111d4a2cb8991c06dc4e1dd954565183ef/https://sourceforge.net/p/libracode/code/ci/2169f0128ae9bed75d704fc4e999b3037beab9c3/Fix a bug )Alexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/2169f0128ae9bed75d704fc4e999b3037beab9c3/https://sourceforge.net/p/libracode/code/ci/e9f16dbd71f4cf49460212bb9d6c389f615079e0/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...Alexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/e9f16dbd71f4cf49460212bb9d6c389f615079e0/https://sourceforge.net/p/libracode/code/ci/e3b203dbdde7e7cc76f7a9c3bb67750b262c0ac3/Exposed Fermi populations for electrons and holesAlexey AkimovThu, 24 Aug 2017 11:23:02 -0000https://sourceforge.net/p/libracode/code/ci/e3b203dbdde7e7cc76f7a9c3bb67750b262c0ac3/https://sourceforge.net/p/libracode/code/ci/f6729130309a7b46aa9c5366f90c753bc8af45fc/Added READMEAlexey AkimovSun, 23 Apr 2017 14:13:46 -0000https://sourceforge.net/p/libracode/code/ci/f6729130309a7b46aa9c5366f90c753bc8af45fc/https://sourceforge.net/p/libracode/code/ci/282eca4e0fdfa45546f1ecbac6922e77e3f1d546/Merge branch 'master' of https://github.com/ale...Alexey AkimovMon, 17 Apr 2017 02:15:25 -0000https://sourceforge.net/p/libracode/code/ci/282eca4e0fdfa45546f1ecbac6922e77e3f1d546/https://sourceforge.net/p/libracode/code/ci/8c9d16f156bcfbed01f6195e499e45e19e9f2e40/Added some useful methods of the CMATRIX and MA...Alexey AkimovMon, 17 Apr 2017 02:15:25 -0000https://sourceforge.net/p/libracode/code/ci/8c9d16f156bcfbed01f6195e499e45e19e9f2e40/https://sourceforge.net/p/libracode/code/ci/3e764991bf61d51999df179e22315bded0ef9c6b/Merge pull request #5 from WeiLiweili/masterGitHubMon, 17 Apr 2017 02:15:25 -0000https://sourceforge.net/p/libracode/code/ci/3e764991bf61d51999df179e22315bded0ef9c6b/https://sourceforge.net/p/libracode/code/ci/d1e308d991096b7e14fc1400660703314c443f2f/Merge branch 'master' of https://github.com/ale...Alexey AkimovMon, 17 Apr 2017 02:15:25 -0000https://sourceforge.net/p/libracode/code/ci/d1e308d991096b7e14fc1400660703314c443f2f/https://sourceforge.net/p/libracode/code/ci/fe089b67d1bcf051daf9338fdbdf784baeb9c922/Fixing and maintaining some of the ANN stuff......Alexey AkimovMon, 17 Apr 2017 02:15:25 -0000https://sourceforge.net/p/libracode/code/ci/fe089b67d1bcf051daf9338fdbdf784baeb9c922/https://sourceforge.net/p/libracode/code/ci/e47ea9cc128afe2f750ff98ecf7839e2651c84bd/Added a resorting algorithm that finds the perm...Alexey AkimovMon, 17 Apr 2017 02:15:25 -0000https://sourceforge.net/p/libracode/code/ci/e47ea9cc128afe2f750ff98ecf7839e2651c84bd/https://sourceforge.net/p/libracode/code/ci/e12ef04f3028c1f5b48d7118cdf622c1f00dcd94/Tutorial for calculating IR for a given MD xyz ...weiliMon, 17 Apr 2017 02:15:25 -0000https://sourceforge.net/p/libracode/code/ci/e12ef04f3028c1f5b48d7118cdf622c1f00dcd94/https://sourceforge.net/p/libracode/code/ci/a3c79902b1be6e3ac6618f045a61995ff359fb0d/Create README.mdGitHubMon, 17 Apr 2017 02:15:25 -0000https://sourceforge.net/p/libracode/code/ci/a3c79902b1be6e3ac6618f045a61995ff359fb0d/https://sourceforge.net/p/libracode/code/ci/71f6652a1a6e24d507f6563e6e83b917a682bad7/Added the module for computing the ACF of time ...Alexey AkimovSat, 25 Mar 2017 17:24:16 -0000https://sourceforge.net/p/libracode/code/ci/71f6652a1a6e24d507f6563e6e83b917a682bad7/https://sourceforge.net/p/libracode/code/ci/1985471176f4c670f23ef32a5d5f5df3100c6275/Fixed indentation bug in tsh.pyAlexey AkimovSat, 25 Mar 2017 17:24:16 -0000https://sourceforge.net/p/libracode/code/ci/1985471176f4c670f23ef32a5d5f5df3100c6275/https://sourceforge.net/p/libracode/code/ci/44cb9ae46dc77c54a76f32abaac079314a788de7/Added a module for fitting data to several fit ...Alexey AkimovSat, 18 Feb 2017 23:50:48 -0000https://sourceforge.net/p/libracode/code/ci/44cb9ae46dc77c54a76f32abaac079314a788de7/https://sourceforge.net/p/libracode/code/ci/f8ec3e8a29e308d1e31bb21abaf22dbb9bd0aa4f/Updated the tsh module of libra_py - added ID-A...Alexey AkimovSat, 18 Feb 2017 21:27:16 -0000https://sourceforge.net/p/libracode/code/ci/f8ec3e8a29e308d1e31bb21abaf22dbb9bd0aa4f/https://sourceforge.net/p/libracode/code/ci/a7b1430fc967fd878a4a041a52062fe4b01a4c4c/Added a Python-level function for reading GAMES...Alexey AkimovFri, 10 Feb 2017 23:14:33 -0000https://sourceforge.net/p/libracode/code/ci/a7b1430fc967fd878a4a041a52062fe4b01a4c4c/https://sourceforge.net/p/libracode/code/ci/d8d1a7ab918327a5289b0e76e141dcc81713fa45/Added Pm_m_n space groupAlexey AkimovTue, 07 Feb 2017 02:14:28 -0000https://sourceforge.net/p/libracode/code/ci/d8d1a7ab918327a5289b0e76e141dcc81713fa45/https://sourceforge.net/p/libracode/code/ci/bc6319e96636294783fd02c4078f70f39e4e92fb/Restructured the ForceField files, added some m...Alexey AkimovSun, 08 Jan 2017 18:56:50 -0000https://sourceforge.net/p/libracode/code/ci/bc6319e96636294783fd02c4078f70f39e4e92fb/https://sourceforge.net/p/libracode/code/ci/0f91485d33fa28606dbabc776aed793aa3e1b8f6/Exposed copy-constructor and deep copy methods ...Alexey AkimovFri, 06 Jan 2017 00:51:26 -0000https://sourceforge.net/p/libracode/code/ci/0f91485d33fa28606dbabc776aed793aa3e1b8f6/https://sourceforge.net/p/libracode/code/ci/b3ae445b4b965123d81b62f6b29ebb80f7656cfa/Adjusted many places to comply with the newer c...Alexey AkimovWed, 04 Jan 2017 06:24:25 -0000https://sourceforge.net/p/libracode/code/ci/b3ae445b4b965123d81b62f6b29ebb80f7656cfa/https://sourceforge.net/p/libracode/code/ci/07b1cb7bbefea698a3d208d682cc4fae57a66e80/forgot to add in the previous commitAlexey AkimovWed, 04 Jan 2017 06:24:25 -0000https://sourceforge.net/p/libracode/code/ci/07b1cb7bbefea698a3d208d682cc4fae57a66e80/https://sourceforge.net/p/libracode/code/ci/2bdd16858a711446c7509cfd9ce32a3dcdf0c69b/Modified the types of the objects produced by t...Alexey AkimovTue, 27 Dec 2016 03:48:09 -0000https://sourceforge.net/p/libracode/code/ci/2bdd16858a711446c7509cfd9ce32a3dcdf0c69b/https://sourceforge.net/p/libracode/code/ci/0244e0c3fbcd3777a875ed14cf8c268e353ccbe0/Added C++ functions for computing the overlap m...Alexey AkimovTue, 27 Dec 2016 03:48:09 -0000https://sourceforge.net/p/libracode/code/ci/0244e0c3fbcd3777a875ed14cf8c268e353ccbe0/https://sourceforge.net/p/libracode/code/ci/49f117645d0ad31c2b8f695732c79b604ae87da8/Misc changesAlexey AkimovTue, 27 Dec 2016 03:48:09 -0000https://sourceforge.net/p/libracode/code/ci/49f117645d0ad31c2b8f695732c79b604ae87da8/https://sourceforge.net/p/libracode/code/ci/3205812c1a574807c7fdab1162f49477f0d4b7b9/Added or modified the examples showing how to r...Alexey AkimovTue, 27 Dec 2016 03:48:09 -0000https://sourceforge.net/p/libracode/code/ci/3205812c1a574807c7fdab1162f49477f0d4b7b9/https://sourceforge.net/p/libracode/code/ci/fb77a14ddca83bfdef79c390ce164e0e4c30bfc8/Added push_submatrix and pop_submatrix function...Alexey AkimovTue, 27 Dec 2016 03:48:09 -0000https://sourceforge.net/p/libracode/code/ci/fb77a14ddca83bfdef79c390ce164e0e4c30bfc8/https://sourceforge.net/p/libracode/code/ci/aa0c2a15f3beece9546a85d563a53d158c9b243d/Generalized functions for reading QE files: wav...Alexey AkimovThu, 15 Dec 2016 03:02:38 -0000https://sourceforge.net/p/libracode/code/ci/aa0c2a15f3beece9546a85d563a53d158c9b243d/https://sourceforge.net/p/libracode/code/ci/050387114c2b542a9ba9d74b7fda8ab9f27a063d/Added the test script showing how to read QE wa...Alexey AkimovThu, 15 Dec 2016 03:02:38 -0000https://sourceforge.net/p/libracode/code/ci/050387114c2b542a9ba9d74b7fda8ab9f27a063d/https://sourceforge.net/p/libracode/code/ci/a4b46bdff6ab4378f5f7b61ab7afb48d62bd083d/Removed the upper_tag parameters, since it is n...Alexey AkimovThu, 15 Dec 2016 03:02:38 -0000https://sourceforge.net/p/libracode/code/ci/a4b46bdff6ab4378f5f7b61ab7afb48d62bd083d/https://sourceforge.net/p/libracode/code/ci/9b920d330735d189a56bf758603ed91dde0b0d7d/Fixed a bug in Angle_Record adding, also added ...Alexey AkimovThu, 08 Dec 2016 23:53:31 -0000https://sourceforge.net/p/libracode/code/ci/9b920d330735d189a56bf758603ed91dde0b0d7d/https://sourceforge.net/p/libracode/code/ci/ab57756d8bc7eb258569b785d363a722c261a7ed/Add a tutorial showing how to mix two force fie...Alexey AkimovThu, 08 Dec 2016 23:53:31 -0000https://sourceforge.net/p/libracode/code/ci/ab57756d8bc7eb258569b785d363a722c261a7ed/https://sourceforge.net/p/libracode/code/ci/5621ce1d5c569593714b2dbd854fc0ddcc4f44ad/Added new function for info extractionAlexey AkimovTue, 08 Nov 2016 13:43:24 -0000https://sourceforge.net/p/libracode/code/ci/5621ce1d5c569593714b2dbd854fc0ddcc4f44ad/https://sourceforge.net/p/libracode/code/ci/4b0a4bea1152b1ae4298839eaaed799e7dc734d1/Return more descriptors about a read wavefunctionAlexey AkimovTue, 08 Nov 2016 12:41:53 -0000https://sourceforge.net/p/libracode/code/ci/4b0a4bea1152b1ae4298839eaaed799e7dc734d1/https://sourceforge.net/p/libracode/code/ci/b455b9e2970ffdef9d778ef5dfae9e7e1af9cb16/Some constraints on SOCAlexey AkimovMon, 07 Nov 2016 17:34:49 -0000https://sourceforge.net/p/libracode/code/ci/b455b9e2970ffdef9d778ef5dfae9e7e1af9cb16/https://sourceforge.net/p/libracode/code/ci/ba2bdd5e072808f74f53e06842840fb93ca94021/Added an option to process spinor wavefunctionsAlexey AkimovMon, 07 Nov 2016 16:53:40 -0000https://sourceforge.net/p/libracode/code/ci/ba2bdd5e072808f74f53e06842840fb93ca94021/https://sourceforge.net/p/libracode/code/ci/f4b02f10b4b1c90fc9a32dfdc1313fa74609b883/Adding one of the latest version of the NA-MD c...Alexey AkimovMon, 07 Nov 2016 16:53:40 -0000https://sourceforge.net/p/libracode/code/ci/f4b02f10b4b1c90fc9a32dfdc1313fa74609b883/https://sourceforge.net/p/libracode/code/ci/87e8fa5711b3b2099f1c3c7fe037e2b190f48b2d/Fixed a memory management bug in wavefunction r...Alexey AkimovWed, 02 Nov 2016 16:04:38 -0000https://sourceforge.net/p/libracode/code/ci/87e8fa5711b3b2099f1c3c7fe037e2b190f48b2d/https://sourceforge.net/p/libracode/code/ci/9b2b24640bf242cc606e534c74e0fe2e16d1a7ce/Added QE_methods module to libra_py layer. The ...Alexey AkimovTue, 01 Nov 2016 20:21:44 -0000https://sourceforge.net/p/libracode/code/ci/9b2b24640bf242cc606e534c74e0fe2e16d1a7ce/https://sourceforge.net/p/libracode/code/ci/f9bde48a6ba3fe4de830cf7c3ec0e652eed73c66/MiscAlexey AkimovSun, 30 Oct 2016 21:27:28 -0000https://sourceforge.net/p/libracode/code/ci/f9bde48a6ba3fe4de830cf7c3ec0e652eed73c66/https://sourceforge.net/p/libracode/code/ci/7340442ff356b0314459c51126e21a303cf6af87/No changesAlexey AkimovSun, 30 Oct 2016 21:04:40 -0000https://sourceforge.net/p/libracode/code/ci/7340442ff356b0314459c51126e21a303cf6af87/https://sourceforge.net/p/libracode/code/ci/821e16913a7fdf31c14690a6f75e0696641031bb/Misc files changeAlexey AkimovSun, 30 Oct 2016 21:04:40 -0000https://sourceforge.net/p/libracode/code/ci/821e16913a7fdf31c14690a6f75e0696641031bb/https://sourceforge.net/p/libracode/code/ci/c1f4c8633d65279816476b6831fe24e6eccf0314/Added new functions for computing determinants ...Alexey AkimovSun, 30 Oct 2016 21:04:40 -0000https://sourceforge.net/p/libracode/code/ci/c1f4c8633d65279816476b6831fe24e6eccf0314/https://sourceforge.net/p/libracode/code/ci/6db930619799f82ce814b98950e31b690fc53c72/Polished the CMakeLists files needed for instal...Alexey AkimovSun, 30 Oct 2016 21:04:40 -0000https://sourceforge.net/p/libracode/code/ci/6db930619799f82ce814b98950e31b690fc53c72/https://sourceforge.net/p/libracode/code/ci/26cabe02689264a271e4a17d34f757649d3ad21e/Adjusted CMakeLists files in the sub-directorie...Alexey AkimovSun, 30 Oct 2016 21:04:40 -0000https://sourceforge.net/p/libracode/code/ci/26cabe02689264a271e4a17d34f757649d3ad21e/https://sourceforge.net/p/libracode/code/ci/541f27590bc971f44c716aaadc14e14059ec0bc0/Now, we'll add all the dependencies in the sour...Alexey AkimovSun, 30 Oct 2016 21:04:40 -0000https://sourceforge.net/p/libracode/code/ci/541f27590bc971f44c716aaadc14e14059ec0bc0/https://sourceforge.net/p/libracode/code/ci/e8c9bd47906cc6ada4fe34e977c6aa3882444a17/Edited all the tutorial Python files to work on...Alexey AkimovSun, 30 Oct 2016 21:04:40 -0000https://sourceforge.net/p/libracode/code/ci/e8c9bd47906cc6ada4fe34e977c6aa3882444a17/https://sourceforge.net/p/libracode/code/ci/411fbb45bdec4ad5365b8e3d4854aaded75a26ae/Special functions updateAlexey AkimovSun, 30 Oct 2016 21:04:40 -0000https://sourceforge.net/p/libracode/code/ci/411fbb45bdec4ad5365b8e3d4854aaded75a26ae/https://sourceforge.net/p/libracode/code/ci/04d5afc6879a44c7836c323c2aee4ba51c4f7f76/A bug of the same type in the division operatio...Alexey AkimovSun, 21 Aug 2016 04:49:27 -0000https://sourceforge.net/p/libracode/code/ci/04d5afc6879a44c7836c323c2aee4ba51c4f7f76/https://sourceforge.net/p/libracode/code/ci/e4cc2532c9f5bc01418d9c2c2e8822f3f4d56c6e/Fixed a bug in MATRIX class: summation and subt...Alexey AkimovSat, 20 Aug 2016 18:18:05 -0000https://sourceforge.net/p/libracode/code/ci/e4cc2532c9f5bc01418d9c2c2e8822f3f4d56c6e/https://sourceforge.net/p/libracode/code/ci/29840a8eb9175b9939181e07eb068fb0b5267fc9/Added new function that computes the superposit...Alexey AkimovFri, 05 Aug 2016 22:36:09 -0000https://sourceforge.net/p/libracode/code/ci/29840a8eb9175b9939181e07eb068fb0b5267fc9/https://sourceforge.net/p/libracode/code/ci/5f047ccb3284f4b04d9282c2219b57bfbba0a4a1/Exported a function for computing FSSH hopping ...Alexey AkimovWed, 27 Jul 2016 00:26:20 -0000https://sourceforge.net/p/libracode/code/ci/5f047ccb3284f4b04d9282c2219b57bfbba0a4a1/https://sourceforge.net/p/libracode/code/ci/b24f3259399f50f3ddb8dd64ecbdc2a8b9b3ffb1/Added destructor for the listHamiltonian_QM cla...Alexey AkimovWed, 20 Jul 2016 14:13:40 -0000https://sourceforge.net/p/libracode/code/ci/b24f3259399f50f3ddb8dd64ecbdc2a8b9b3ffb1/https://sourceforge.net/p/libracode/code/ci/529b8ca541c6683dc474e16dadfb2356ea36fad5/Added new funtionality to listHamiltonian_QMAlexey AkimovTue, 19 Jul 2016 23:11:19 -0000https://sourceforge.net/p/libracode/code/ci/529b8ca541c6683dc474e16dadfb2356ea36fad5/https://sourceforge.net/p/libracode/code/ci/48d8148d441670064117eab7d4f4f726b03a5e0a/Added new format for files that can be readAlexey AkimovTue, 19 Jul 2016 23:11:19 -0000https://sourceforge.net/p/libracode/code/ci/48d8148d441670064117eab7d4f4f726b03a5e0a/https://sourceforge.net/p/libracode/code/ci/ca1a68c9adf09739d03bbdfe68ebabc03804eb3e/Fixed bugs with reading true PDB format. Now yo...Alexey AkimovSun, 17 Jul 2016 13:09:16 -0000https://sourceforge.net/p/libracode/code/ci/ca1a68c9adf09739d03bbdfe68ebabc03804eb3e/https://sourceforge.net/p/libracode/code/ci/bfb77cc52c5cb8afe79e34cf1922fc01b4b57aa4/Precluded use of LJ_Coulomb functional (which i...Alexey AkimovSun, 17 Jul 2016 13:09:16 -0000https://sourceforge.net/p/libracode/code/ci/bfb77cc52c5cb8afe79e34cf1922fc01b4b57aa4/https://sourceforge.net/p/libracode/code/ci/cd02f49052647a8aedcef59b785a76132ed01210/Added extensive tutorials and examples (and als...Alexey AkimovSun, 17 Jul 2016 13:09:16 -0000https://sourceforge.net/p/libracode/code/ci/cd02f49052647a8aedcef59b785a76132ed01210/https://sourceforge.net/p/libracode/code/ci/9b1eaac3575f6b663bce40c454fd6517c975a17c/Updated the test-tutorial Python files so make ...Alexey AkimovFri, 15 Jul 2016 20:34:09 -0000https://sourceforge.net/p/libracode/code/ci/9b1eaac3575f6b663bce40c454fd6517c975a17c/https://sourceforge.net/p/libracode/code/ci/c3e09c28a8027fb69f902b7d6dae5f83dea7597a/Get rid of the randomness in the Electronic obj...Alexey AkimovFri, 15 Jul 2016 20:34:09 -0000https://sourceforge.net/p/libracode/code/ci/c3e09c28a8027fb69f902b7d6dae5f83dea7597a/https://sourceforge.net/p/libracode/code/ci/a7aa1f86e9444093a77cd3353c2a05c39f9a18cd/All the initialization functions (in Chemsystem...Alexey AkimovFri, 15 Jul 2016 17:58:43 -0000https://sourceforge.net/p/libracode/code/ci/a7aa1f86e9444093a77cd3353c2a05c39f9a18cd/https://sourceforge.net/p/libracode/code/ci/9d48b01eef8a78b3bbc12b837461b1bb4f567dc3/Revised the context tutorial for reading QE-gen...Alexey AkimovFri, 15 Jul 2016 00:58:25 -0000https://sourceforge.net/p/libracode/code/ci/9d48b01eef8a78b3bbc12b837461b1bb4f567dc3/https://sourceforge.net/p/libracode/code/ci/8dc74bd0fa77d23ad0d202c0fd7cd09ae0af5d2e/Fixed the unit conversion issue for system box ...Alexey AkimovThu, 14 Jul 2016 18:46:53 -0000https://sourceforge.net/p/libracode/code/ci/8dc74bd0fa77d23ad0d202c0fd7cd09ae0af5d2e/https://sourceforge.net/p/libracode/code/ci/2016497f382a11555579545c604e01e36cbd7717/Updated the test-tutorials for Random number ge...Alexey AkimovThu, 14 Jul 2016 18:46:53 -0000https://sourceforge.net/p/libracode/code/ci/2016497f382a11555579545c604e01e36cbd7717/https://sourceforge.net/p/libracode/code/ci/2df4d429f23db9a1b4f82d1d1dffa6bb84dddbbe/Fixed a bug in MATRIX: multiplication of an N x...Alexey AkimovThu, 14 Jul 2016 18:46:53 -0000https://sourceforge.net/p/libracode/code/ci/2df4d429f23db9a1b4f82d1d1dffa6bb84dddbbe/https://sourceforge.net/p/libracode/code/ci/b65a001fc262aec7e8bc01bae00a1411ad384e19/Updated test-tutorials for RigidBody and Utils ...Alexey AkimovThu, 14 Jul 2016 18:46:53 -0000https://sourceforge.net/p/libracode/code/ci/b65a001fc262aec7e8bc01bae00a1411ad384e19/https://sourceforge.net/p/libracode/code/ci/106ecb433d4b69819299ade53ed7dc7b38efd0bd/Exported is_ members of Atom, Group, and Molecu...Alexey AkimovThu, 07 Jul 2016 13:58:11 -0000https://sourceforge.net/p/libracode/code/ci/106ecb433d4b69819299ade53ed7dc7b38efd0bd/https://sourceforge.net/p/libracode/code/ci/73d2b4f080458a203ca836a0648578d34704fd77/Added a member function to Electronic class. Th...Alexey AkimovWed, 06 Jul 2016 19:36:18 -0000https://sourceforge.net/p/libracode/code/ci/73d2b4f080458a203ca836a0648578d34704fd77/https://sourceforge.net/p/libracode/code/ci/b2846d0412e5dd547f37bafd6774f2a3252798ba/Added functions for accessing occupations and e...Alexey AkimovSat, 02 Jul 2016 15:51:40 -0000https://sourceforge.net/p/libracode/code/ci/b2846d0412e5dd547f37bafd6774f2a3252798ba/https://sourceforge.net/p/libracode/code/ci/b4d7c020bef3687e4098d2622f1f783bc5e15099/Added more general versions of the pop_matrix a...Alexey AkimovSat, 02 Jul 2016 06:08:49 -0000https://sourceforge.net/p/libracode/code/ci/b4d7c020bef3687e4098d2622f1f783bc5e15099/https://sourceforge.net/p/libracode/code/ci/2a349d1bfee9bd59448607c7ac790b8f1761db59/Added option to construct chemical systems from...Alexey AkimovSat, 02 Jul 2016 06:08:49 -0000https://sourceforge.net/p/libracode/code/ci/2a349d1bfee9bd59448607c7ac790b8f1761db59/https://sourceforge.net/p/libracode/code/ci/e1c5ced7f18566fb2c1f7033f12ec599e1b3fa75/Added couple new functions to the listHamiltoni...Alexey AkimovSat, 02 Jul 2016 06:08:49 -0000https://sourceforge.net/p/libracode/code/ci/e1c5ced7f18566fb2c1f7033f12ec599e1b3fa75/https://sourceforge.net/p/libracode/code/ci/11ed76431fc8dc75b9543ca1cdd2e6de1f765ede/Added new fragment rotation functionAlexey AkimovSat, 02 Jul 2016 06:08:49 -0000https://sourceforge.net/p/libracode/code/ci/11ed76431fc8dc75b9543ca1cdd2e6de1f765ede/https://sourceforge.net/p/libracode/code/ci/84334cbf451a426beaee333bb55a5d79d6834d74/Added diabatic grid propagator for electron-nuc...Alexey AkimovThu, 30 Jun 2016 20:11:33 -0000https://sourceforge.net/p/libracode/code/ci/84334cbf451a426beaee333bb55a5d79d6834d74/https://sourceforge.net/p/libracode/code/ci/f6aab62c895e07bf6c14d7ecc9f052b41287e2f1/Fixed a bug: Removed Gaussian normalization fac...Alexey AkimovWed, 29 Jun 2016 13:03:19 -0000https://sourceforge.net/p/libracode/code/ci/f6aab62c895e07bf6c14d7ecc9f052b41287e2f1/https://sourceforge.net/p/libracode/code/ci/74ada9017a16af354f72829ac21cb4e5e1898abd/Added long-wanted functions for computing S^{1/...Alexey AkimovWed, 29 Jun 2016 13:03:19 -0000https://sourceforge.net/p/libracode/code/ci/74ada9017a16af354f72829ac21cb4e5e1898abd/https://sourceforge.net/p/libracode/code/ci/f4212f694e9deb11dbfdbdbff81bcfdb53f6fcde/Added functions for computing overlaps of the S...Alexey AkimovFri, 17 Jun 2016 04:09:51 -0000https://sourceforge.net/p/libracode/code/ci/f4212f694e9deb11dbfdbdbff81bcfdb53f6fcde/https://sourceforge.net/p/libracode/code/ci/64fc5db5c4e1466db9b2d0c53d18eb7f57d030c8/Added new data type - SD (Slater Determinant) f...Alexey AkimovFri, 17 Jun 2016 00:41:00 -0000https://sourceforge.net/p/libracode/code/ci/64fc5db5c4e1466db9b2d0c53d18eb7f57d030c8/https://sourceforge.net/p/libracode/code/ci/41e567e4c18ef504448cc8c0fdc03d7449ee3bcd/Added functions (wrappers of the Eigen utilitie...Alexey AkimovThu, 16 Jun 2016 20:22:51 -0000https://sourceforge.net/p/libracode/code/ci/41e567e4c18ef504448cc8c0fdc03d7449ee3bcd/https://sourceforge.net/p/libracode/code/ci/85f9e0271a2b162644f7bb6099af640522c530e4/Added overloaded MO_overlap functions - to deal...Alexey AkimovThu, 16 Jun 2016 14:51:28 -0000https://sourceforge.net/p/libracode/code/ci/85f9e0271a2b162644f7bb6099af640522c530e4/https://sourceforge.net/p/libracode/code/ci/97a6ee60e96f55e40d868489b35843f27fd29f60/Added opportunity to export the model Hamiltoni...Alexey AkimovMon, 06 Jun 2016 22:35:51 -0000https://sourceforge.net/p/libracode/code/ci/97a6ee60e96f55e40d868489b35843f27fd29f60/