Fork| Rev. | Hora | Autor |
|---|---|---|
| 9b4a614 | 2013-08-08 19:43:36 | Katsuhiko Nishimra |
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Make BFGS utility functions accessible. #31856 |
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| b58eeea | 2013-08-08 15:47:05 | Mikiya Fujii |
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Cndo2::CalcFockMatrix is more optimized with MPI. #31851 |
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| c15284e | 2013-08-08 14:30:12 | Mikiya Fujii |
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Tests for HP that is MPI-parallelized are added. #31851 |
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| 59d1e5e | 2013-08-08 14:29:13 | Mikiya Fujii |
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Constructionf fock matrix is MPI-parallelized. #31851 |
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| b7b45c1 | 2013-08-06 19:26:03 | Mikiya Fujii |
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Refactoring MallocerFreer::AddCurrentMalloced to speed up. #31814 |
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| d51d744 | 2013-08-06 19:14:34 | Mikiya Fujii |
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Refactoring of Mndo::CalcDiatomicTwoElecTwoCore to avoid huge number of calling the critical section in MallocerFreer::AddCurrentMalloced. #31814 |
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| 66df404 | 2013-08-06 19:01:27 | Mikiya Fujii |
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Refactoring of Mndo::RotateDiatomicTwoElecTwoCoreToSpaceFrame to avoid huge number of call the critical section in MallocerFreer::AddCurrentMalloced. #31814 |
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| e96cf53 | 2013-08-06 18:16:21 | Mikiya Fujii |
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Cndo2::CalcDiatomicOverlapAOs2ndDerivatives is refactored also. #31824 |
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| 8d6fa7e | 2013-08-06 06:24:12 | Mikiya Fujii |
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Refactoring CalcDiatomicOverlapAOs1stDerivatives in ZindoS and Mndo. #31814 |
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| 665c8e3 | 2013-08-05 18:49:09 | Mikiya Fujii |
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refactoring Mndo::CalcDiatomicTwoElecTwoCore2ndDerivatives also. #31814 |
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| 545330e | 2013-08-05 04:12:21 | Mikiya Fujii |
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Mndo::CalcDiatomicTwoElecTwoCore1stDerivatives is refactored. #31814 |
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| 70d59b6 | 2013-08-05 03:52:28 | Mikiya Fujii |
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MpiProcess::GetHeadRank() is added. #31814 |
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| ce95a79 svn/gdiis | 2013-08-01 21:38:11 | Katsuhiko Nishimra |
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Merge trunk into branch gdiis. #28915 |
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| 748479b | 2013-08-01 10:51:52 | Mikiya Fujii |
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Calculation of force on ground state for MNDO-series is MPI parallelized. #31814 |
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| 9e4d7cb | 2013-08-01 09:43:11 | Mikiya Fujii |
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Synchronize phase space point between all MPI-processes in MC, MD, RPMD, and opt is added. #31814 |
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| d957451 | 2013-08-01 01:26:22 | Mikiya Fujii |
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Zindo/S is added to enable theoris of excited RPMD. #31221 |
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| f682024 | 2013-07-31 20:06:38 | Mikiya Fujii |
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Calculating of forces of ZindoS is partially MPI-parallelized. #31814 |
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| 595f57b | 2013-07-31 20:05:27 | Mikiya Fujii |
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Typo |
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| 144a199 | 2013-07-31 19:52:32 | Mikiya Fujii |
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typo |
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| 431f9a2 | 2013-07-31 00:14:32 | Mikiya Fujii |
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int in wrappers::Blas is replaced with molds_blas_int. #30161 |
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| 6fe9695 | 2013-07-30 23:38:23 | Mikiya Fujii |
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bug in ldc parameter of wrappers::Blas::Dgemm is fixed. #31807 |
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| a559551 | 2013-07-26 22:43:06 | Katsuhiko Nishimra |
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Include MpiProcess.h. #28915 |
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| 4c92cdc | 2013-07-26 22:43:03 | Katsuhiko Nishimra |
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Merge trunk into branch gdiis. #28915 |
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| 9ab0a41 | 2013-07-26 17:57:20 | Katsuhiko Nishimra |
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Generate files by autoreconf 2.69 with automake 1.11.6. #28588 |
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| 800bedc | 2013-07-26 17:57:19 | Katsuhiko Nishimra |
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Change minimal boost version. #28588 |
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| 1dab2da | 2013-07-26 17:57:17 | Katsuhiko Nishimra |
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Merge trunk into branch automake. #28588 |
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| 303297a | 2013-07-26 17:57:15 | Katsuhiko Nishimra |
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Use `install' command to copy MolDS.out from build directory. #28588 |
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| f4fa9e0 | 2013-07-26 17:57:14 | Katsuhiko Nishimra |
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Generate files by autoreconf 2.69 with automake 1.11.6. #28588 |
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| cd54383 | 2013-07-26 17:57:12 | Katsuhiko Nishimra |
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Link with Boost compiled libraries. #28588 |
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| 2b8b197 | 2013-07-26 17:57:11 | Katsuhiko Nishimra |
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Downloaded ax_boost_mpi.m4. #28588 |
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