https://sourceforge.net/p/pyxaid/activity/Recent activity for pyxaidenSun, 10 Sep 2017 10:49:03 -0000https://sourceforge.net/p/pyxaid/discussion/general/thread/5c3c85af/?limit=25#0c5cDear developers and users, Below is my mian input file, could anyone help me to check where it is not suitable？The system has 255 occupied orbitals, and I want simulate the reconbination time of it. Thanks！ Shudong *params["readcouplings"] = "batch" # How to read all input (Ham and Hprime) files. Possible values: # "batch", "online" Simulation type params["runtype"] = "namd" params["decoherence"] = 1 params["isfield"] = 0 Integrator parameters params["elecdt"] = 1.0 params["nucldt"] = 1.0 params["integrator"]...Shudong WangSun, 10 Sep 2017 10:49:03 -0000https://sourceforge.net/p/pyxaid/discussion/general/thread/5c3c85af/?limit=25#0c5chttps://sourceforge.net/p/pyxaid/code/ci/6b10886b38ff610f18596f7327083a355a206aaa/Fixed a minor bug with the sum of surface hoppi...Alexey AkimovMon, 25 Jul 2016 17:07:33 -0000https://sourceforge.net/p/pyxaid/code/ci/6b10886b38ff610f18596f7327083a355a206aaa/https://sourceforge.net/p/pyxaid/code/ci/12f52e7ef11d170e57e82211d34f6b07abf5a287/Initial commitAlexey AkimovMon, 25 Jul 2016 17:07:33 -0000https://sourceforge.net/p/pyxaid/code/ci/12f52e7ef11d170e57e82211d34f6b07abf5a287/https://sourceforge.net/p/pyxaid/code/ci/5548c515d64e8aa1916654a007cc42104f131d4b/Merge branch 'master' of https://github.com/ale...Alexey AkimovMon, 25 Jul 2016 17:07:33 -0000https://sourceforge.net/p/pyxaid/code/ci/5548c515d64e8aa1916654a007cc42104f131d4b/https://sourceforge.net/p/pyxaid/discussion/general/thread/594df23c/?limit=25#4351Dear developers and users, I am a new user of Pyxaid. Recently I ran some examples...Shudong WangThu, 24 Mar 2016 02:57:34 -0000https://sourceforge.net/p/pyxaid/discussion/general/thread/594df23c/?limit=25#4351https://sourceforge.net/p/pyxaid/code/ci/daab4376a058460f72085175de6fb81616656f40/Adapted pdos module to the new format of the at...Alexey AkimovMon, 08 Feb 2016 15:19:39 -0000https://sourceforge.net/p/pyxaid/code/ci/daab4376a058460f72085175de6fb81616656f40/https://sourceforge.net/p/pyxaid/discussion/general/thread/d378800b/?limit=25#ccd4Dear Himadri De, Yes, Eric is right. The workflow is organized at the Python script...Alexey AkimovMon, 08 Feb 2016 03:22:06 -0000https://sourceforge.net/p/pyxaid/discussion/general/thread/d378800b/?limit=25#ccd4https://sourceforge.net/p/pyxaid/code/ci/7a8d866dfd05badd46a9853484b00aa2949ba1f4/Customized Tut2_small to the UB CCR settingsAlexey AkimovMon, 08 Feb 2016 03:05:00 -0000https://sourceforge.net/p/pyxaid/code/ci/7a8d866dfd05badd46a9853484b00aa2949ba1f4/https://sourceforge.net/p/pyxaid/discussion/general/thread/d378800b/?limit=25#b058/f311Maybe you need to look into the runMD.py runMD1.py distribute.py scripts, and I am...EricFri, 13 Nov 2015 03:41:00 -0000https://sourceforge.net/p/pyxaid/discussion/general/thread/d378800b/?limit=25#b058/f311https://sourceforge.net/p/pyxaid/discussion/general/thread/d378800b/?limit=25#b058Hi All, Is there a way to run Pyxaid on workstations which do not have Torque/PBS...Himadri DeTue, 27 Oct 2015 09:47:15 -0000https://sourceforge.net/p/pyxaid/discussion/general/thread/d378800b/?limit=25#b058https://sourceforge.net/p/pyxaid/code/ci/794a6b8b4ec5288cec4cdcba8fb2a550390526f8/Commented function call in the module.Alexey AkimovThu, 07 May 2015 18:28:39 -0000https://sourceforge.net/p/pyxaid/code/ci/794a6b8b4ec5288cec4cdcba8fb2a550390526f8/https://sourceforge.net/p/pyxaid/code/ci/944c8bb06142d8d08b25c0599a0f6d9bcb299f1d/Added xdatcar2inp module that converts the XDAT...Alexey AkimovThu, 07 May 2015 17:58:05 -0000https://sourceforge.net/p/pyxaid/code/ci/944c8bb06142d8d08b25c0599a0f6d9bcb299f1d/https://sourceforge.net/p/pyxaid/code/ci/7f57c9f4fb9c957cf645bfbc1923f3df75dc857a/Added a version of the Tutorial2_small which in...Alexey AkimovThu, 07 May 2015 17:58:05 -0000https://sourceforge.net/p/pyxaid/code/ci/7f57c9f4fb9c957cf645bfbc1923f3df75dc857a/https://sourceforge.net/p/pyxaid/code/ci/8a63cde714d64808b57d4a4a611e8f12ec3a1fb4/Fixed bug in GFSH implementation: there was a m...Alexey AkimovThu, 30 Apr 2015 01:44:11 -0000https://sourceforge.net/p/pyxaid/code/ci/8a63cde714d64808b57d4a4a611e8f12ec3a1fb4/https://sourceforge.net/p/pyxaid/code/ci/dbf0ba9befdb16f5bb55215d3111530c97fb14d3/Implemented GFSH, MSSH. Generalized surface hop...Alexey AkimovFri, 10 Apr 2015 04:05:05 -0000https://sourceforge.net/p/pyxaid/code/ci/dbf0ba9befdb16f5bb55215d3111530c97fb14d3/https://sourceforge.net/p/pyxaid/code/ci/a01f9b2f25dc7044f4a3f715e36c385432575840/The function calculate() in the excitation_spec...Alexey AkimovTue, 10 Feb 2015 10:15:16 -0000https://sourceforge.net/p/pyxaid/code/ci/a01f9b2f25dc7044f4a3f715e36c385432575840/https://sourceforge.net/p/pyxaid/code/ci/1011a22ab7e0a2255b23c4abc2ee245792e42fe6/Added a new micro-tutorial showing an example o...Alexey AkimovTue, 10 Feb 2015 10:15:16 -0000https://sourceforge.net/p/pyxaid/code/ci/1011a22ab7e0a2255b23c4abc2ee245792e42fe6/https://sourceforge.net/p/pyxaid/code/ci/9c8457c972a69941e6235bf9147baeb9d50fca16/Added a new module for projected(partial) DOS c...Alexey AkimovTue, 13 Jan 2015 18:24:16 -0000https://sourceforge.net/p/pyxaid/code/ci/9c8457c972a69941e6235bf9147baeb9d50fca16/https://sourceforge.net/p/pyxaid/code/ci/4f990805eb2e2e0bdb4e4ceac242a3f40ad1823a/Fixed a small bug in py-scr6.py related to conv...Alexey AkimovTue, 13 Jan 2015 18:24:16 -0000https://sourceforge.net/p/pyxaid/code/ci/4f990805eb2e2e0bdb4e4ceac242a3f40ad1823a/https://sourceforge.net/p/pyxaid/code/ci/0a5040f385c09c028642415438d46000ec62cfaf/Added option of having Ham_ matrices in atomic ...Alexey AkimovTue, 13 Jan 2015 18:24:16 -0000https://sourceforge.net/p/pyxaid/code/ci/0a5040f385c09c028642415438d46000ec62cfaf/https://sourceforge.net/p/pyxaid/code/ci/aecbd7049d9f43ba01e62e358d35dee3d209303d/Added header files in InputStructure.cppAlexey AkimovFri, 12 Dec 2014 03:37:11 -0000https://sourceforge.net/p/pyxaid/code/ci/aecbd7049d9f43ba01e62e358d35dee3d209303d/https://sourceforge.net/p/pyxaid/code/ci/06e6007add613c41e17561a16ff61493a3e7a478/Added the method for reading VASP WAVECAR files...Alexey AkimovTue, 09 Dec 2014 20:17:23 -0000https://sourceforge.net/p/pyxaid/code/ci/06e6007add613c41e17561a16ff61493a3e7a478/https://sourceforge.net/p/pyxaid/code/ci/36fa0e853353a0d652846ec21b2c40c47b0659c3/Fixed couple bugs with decoherence time calcula...Alexey AkimovThu, 03 Jul 2014 18:25:54 -0000https://sourceforge.net/p/pyxaid/code/ci/36fa0e853353a0d652846ec21b2c40c47b0659c3/https://sourceforge.net/p/pyxaid/code/ci/784c420955c3d945a4441a172ef0db5aba271547/Add wf_collect option - to collect wavefunction...Alexey AkimovTue, 01 Jul 2014 04:22:10 -0000https://sourceforge.net/p/pyxaid/code/ci/784c420955c3d945a4441a172ef0db5aba271547/https://sourceforge.net/p/pyxaid/code/ci/51ba07e357a2e0c75a98d09ef2e523bb8ffea064/Added step3 for Tutorial #2Alexey AkimovTue, 01 Jul 2014 04:22:10 -0000https://sourceforge.net/p/pyxaid/code/ci/51ba07e357a2e0c75a98d09ef2e523bb8ffea064/https://sourceforge.net/p/pyxaid/code/ci/b8b2e6b27b59baa1651cf43caac528b8bed684d8/Added Tutorial 2 - small C2H4 (ethylene) system...Alexey AkimovTue, 01 Jul 2014 02:40:27 -0000https://sourceforge.net/p/pyxaid/code/ci/b8b2e6b27b59baa1651cf43caac528b8bed684d8/https://sourceforge.net/p/pyxaid/code/ci/a963376e6666cf5c6520898324e36a1ebb9969de/Corrections to new QE I/O formatting - intermed...Alexey AkimovTue, 01 Jul 2014 02:40:27 -0000https://sourceforge.net/p/pyxaid/code/ci/a963376e6666cf5c6520898324e36a1ebb9969de/https://sourceforge.net/p/pyxaid/code/ci/2b751366aa559917c9826ae699657f26fe1a7469/Added Tutorial3, first subsection - Tut3.1 - it...Alexey AkimovSun, 29 Jun 2014 22:46:56 -0000https://sourceforge.net/p/pyxaid/code/ci/2b751366aa559917c9826ae699657f26fe1a7469/https://sourceforge.net/p/pyxaid/code/ci/ec0e6da5ba8d8aa182afacf14c2397a7cca49489/Added __init__.py one level up, so one can easi...Alexey AkimovWed, 25 Jun 2014 01:14:10 -0000https://sourceforge.net/p/pyxaid/code/ci/ec0e6da5ba8d8aa182afacf14c2397a7cca49489/https://sourceforge.net/p/pyxaid/code/ci/edc44370ed1712bd9e430800880371dab5f7e0ae/Register new options for nac reading as valid i...Alexey AkimovWed, 25 Jun 2014 01:14:10 -0000https://sourceforge.net/p/pyxaid/code/ci/edc44370ed1712bd9e430800880371dab5f7e0ae/https://sourceforge.net/p/pyxaid/code/ci/e0261360680b239738bb09873af909a03215d679/Correct stdlib-related issues - now comply with...Alexey AkimovWed, 25 Jun 2014 01:14:10 -0000https://sourceforge.net/p/pyxaid/code/ci/e0261360680b239738bb09873af909a03215d679/https://sourceforge.net/p/pyxaid/code/ci/d012b0f31513782c2d0010af17e649104101efff/Correct stdlib-related issues - now comply with...Alexey AkimovWed, 25 Jun 2014 01:14:10 -0000https://sourceforge.net/p/pyxaid/code/ci/d012b0f31513782c2d0010af17e649104101efff/https://sourceforge.net/p/pyxaid/code/ci/788e1f53d6c15c6062d51e7face6737cfbefdd48/Start implementing GFSH, test convolution idea ...Alexey AkimovWed, 25 Jun 2014 01:14:10 -0000https://sourceforge.net/p/pyxaid/code/ci/788e1f53d6c15c6062d51e7face6737cfbefdd48/https://sourceforge.net/p/pyxaid/code/ci/d8ef7441aee7a12134e869e6fb4a0970eba18ed8/Adjusted Makefile to Bluehive2 environmentAlexey AkimovWed, 25 Jun 2014 01:14:10 -0000https://sourceforge.net/p/pyxaid/code/ci/d8ef7441aee7a12134e869e6fb4a0970eba18ed8/https://sourceforge.net/p/pyxaid/code/ci/683076f456a0dbc9362d694c9096ad5f24140b04/Added option for reading NACs and energies from...Alexey AkimovWed, 25 Jun 2014 01:14:10 -0000https://sourceforge.net/p/pyxaid/code/ci/683076f456a0dbc9362d694c9096ad5f24140b04/https://sourceforge.net/p/pyxaid/code/ci/b95d69596be82b4945da1c3e196bbe8a83419f67/Fixed bug with macrostate indexingAlexey AkimovFri, 18 Apr 2014 19:58:11 -0000https://sourceforge.net/p/pyxaid/code/ci/b95d69596be82b4945da1c3e196bbe8a83419f67/https://sourceforge.net/p/pyxaid/code/ci/33d821e37886ec8d6207acb7c7545c6923617957/Changed interface of some functions, to be able...Alexey AkimovFri, 18 Apr 2014 19:58:11 -0000https://sourceforge.net/p/pyxaid/code/ci/33d821e37886ec8d6207acb7c7545c6923617957/https://sourceforge.net/p/pyxaid/code/ci/b87ca7b109572f79670acccd8f016cb21da5e6c5/Add purostat (working) and test versions of NAC...Alexey AkimovFri, 18 Apr 2014 19:58:11 -0000https://sourceforge.net/p/pyxaid/code/ci/b87ca7b109572f79670acccd8f016cb21da5e6c5/https://sourceforge.net/p/pyxaid/code/ci/8e96db2a1e047ff04dc8388e7cce23e907af7d24/Fix the indexing bug that printed Ham matrix [0...Alexey AkimovFri, 10 Jan 2014 16:37:00 -0000https://sourceforge.net/p/pyxaid/code/ci/8e96db2a1e047ff04dc8388e7cce23e907af7d24/