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molds: List of commits


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Rev. Time Author
r1838 2016-12-15 17:28:59 mikiya_fujii

elapsed time of each ehrenfest step is output. #30947 #29965

r1837 2016-12-14 09:38:57 mikiya_fujii

Molecule::CalcDistanceAtomsEpcs is hybrid(MPI/openMP) re-parallelized. #30947 #29965

r1836 2016-12-14 09:22:56 mikiya_fujii

Molecule::CalcDistanceEpcs is hybrid(MPI/openMP) parallelized. #30947 #29965

r1835 2016-12-14 09:18:36 mikiya_fujii

Molecule::CalcDistanceAtoms is hybrid(MPI/openMP) re-parallelized. #30947 #29965

r1834 2016-12-14 09:14:32 mikiya_fujii

Molecule::CalcDistanceAtoms is hybrid(MPI/openMP) parallelized. Molecule::CalcDistanceEpcs and Molecule::CalcDistanceAtomsEpcs are OMP-parallelized. #30947 #29965

r1833 2016-12-14 06:42:58 mikiya_fujii

Cndo2::CalcOverlapAOsWithAnotherConfiguration is refactored. #30947 #29965

r1832 2016-12-14 06:33:42 mikiya_fujii

ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure is parallelized. #30947 #29965

r1831 2016-12-14 06:27:05 mikiya_fujii

bug in Cndo2::CalcOverlapAOsWithAnotherConfiguration is fixed. #30947 #29965

r1830 2016-12-13 06:31:46 mikiya_fujii

mpi-parallelization is modified. #31814

r1829 2016-12-12 14:39:41 mikiya_fujii

Cndo2::CalcOverlapAOsWithAnotherConfiguration is MPI-palallelized. #30947 #29965

r1828 2016-12-12 13:06:18 mikiya_fujii

Refoctoring, Lapack::Dsysv is overloaded to protect overwite matrix.

r1827 2016-12-12 13:00:26 mikiya_fujii

test/h2o-dimer_am1d_ehrenfest.dat is updates to one with -O0 option resutl.

r1826 2016-12-12 12:31:23 mikiya_fujii

Ehrenfest: ZindoS::CalcEtaMatrixForce and ZindoS::CalcZMatrixForce are MPI-parallelized. Bug in ZindoS::CalcZMatrixForce about calculating forces of many excited states is fixed. #30947 #29965

r1825 2016-07-22 17:20:03 mikiya_fujii

fixed: bug in calculating mulliken in excited states 2 #36474

r1824 2016-07-20 12:55:59 mikiya_fujii

Reduce memory usage for excited states mulliken #36466

r1823 2016-07-19 10:47:22 mikiya_fujii

bugs are fixed. #31814

r1822 2016-07-19 09:48:28 mikiya_fujii

ZindoS::CalcAtomicElectronPopulationCIS and ZindoS::CalcAtomicUnpairedPopulationCIS are mpi-paralellized. #31814

r1821 2016-07-17 02:56:37 mikiya_fujii

ZindoS::CalcOrbitalElectronPopulationCIS is mpi-parallelized. #31814

r1820 2016-07-17 01:24:33 mikiya_fujii

ZindoS::CalcCISProperties is refactored. #31814

r1819 2016-07-16 21:57:34 mikiya_fujii

mullikens input for many and sequential excited states. #36466

r1818 2016-03-16 18:32:30 mikiya_fujii

Direct calculation of twoElecsAtomEpcCores is implemented. Test is also added. #36153

r1817 2016-03-16 17:20:36 mikiya_fujii

Direct calculation of twoElecsTwoAtomCores is implemented. Test is also added. #36153

r1816 2016-03-16 11:48:22 mikiya_fujii

refactoring #36153

r1815 2016-03-16 11:14:55 mikiya_fujii

Typo: Temp -> Tmp

r1814 2016-03-16 10:41:02 mikiya_fujii

Direct calculation of 2-core 2-elec integrals in Mndo.cpp is implemented for some functions, not all. #36153

r1813 2016-03-15 17:43:38 mikiya_fujii

Direct calculation of 2-core 2-elec integrals in ZindoS, i.e., Nihismmoto-Mataga matrix is implemented. #36153

r1812 2016-03-15 15:38:05 mikiya_fujii

input module is implemented. #36153

r1811 2016-02-24 03:00:57 mikiya_fujii

README is updated. #29965

r1810 2016-02-24 02:46:56 mikiya_fujii

total norm is normalized. #29965

r1809 2016-02-03 12:55:44 mikiya_fujii

refactoring

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