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Rev. Time Author
9b4a614 2013-08-08 19:43:36 Katsuhiko Nishimra

Make BFGS utility functions accessible. #31856

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1464 1136aad2-a195-0410-b898-f5ea1d11b9d8

b58eeea 2013-08-08 15:47:05 Mikiya Fujii

Cndo2::CalcFockMatrix is more optimized with MPI. #31851

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1463 1136aad2-a195-0410-b898-f5ea1d11b9d8

c15284e 2013-08-08 14:30:12 Mikiya Fujii

Tests for HP that is MPI-parallelized are added. #31851

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1462 1136aad2-a195-0410-b898-f5ea1d11b9d8

59d1e5e 2013-08-08 14:29:13 Mikiya Fujii

Constructionf fock matrix is MPI-parallelized. #31851

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1461 1136aad2-a195-0410-b898-f5ea1d11b9d8

b7b45c1 2013-08-06 19:26:03 Mikiya Fujii

Refactoring MallocerFreer::AddCurrentMalloced to speed up. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1460 1136aad2-a195-0410-b898-f5ea1d11b9d8

d51d744 2013-08-06 19:14:34 Mikiya Fujii

Refactoring of Mndo::CalcDiatomicTwoElecTwoCore to avoid huge number of calling the critical section in MallocerFreer::AddCurrentMalloced. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1459 1136aad2-a195-0410-b898-f5ea1d11b9d8

66df404 2013-08-06 19:01:27 Mikiya Fujii

Refactoring of Mndo::RotateDiatomicTwoElecTwoCoreToSpaceFrame to avoid huge number of call the critical section in MallocerFreer::AddCurrentMalloced. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1458 1136aad2-a195-0410-b898-f5ea1d11b9d8

e96cf53 2013-08-06 18:16:21 Mikiya Fujii

Cndo2::CalcDiatomicOverlapAOs2ndDerivatives is refactored also. #31824

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1457 1136aad2-a195-0410-b898-f5ea1d11b9d8

8d6fa7e 2013-08-06 06:24:12 Mikiya Fujii

Refactoring CalcDiatomicOverlapAOs1stDerivatives in ZindoS and Mndo. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1456 1136aad2-a195-0410-b898-f5ea1d11b9d8

665c8e3 2013-08-05 18:49:09 Mikiya Fujii

refactoring Mndo::CalcDiatomicTwoElecTwoCore2ndDerivatives also. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1455 1136aad2-a195-0410-b898-f5ea1d11b9d8

545330e 2013-08-05 04:12:21 Mikiya Fujii

Mndo::CalcDiatomicTwoElecTwoCore1stDerivatives is refactored. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1454 1136aad2-a195-0410-b898-f5ea1d11b9d8

70d59b6 2013-08-05 03:52:28 Mikiya Fujii

MpiProcess::GetHeadRank() is added. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1453 1136aad2-a195-0410-b898-f5ea1d11b9d8

ce95a79 svn/gdiis 2013-08-01 21:38:11 Katsuhiko Nishimra

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1452 1136aad2-a195-0410-b898-f5ea1d11b9d8

748479b 2013-08-01 10:51:52 Mikiya Fujii

Calculation of force on ground state for MNDO-series is MPI parallelized. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1451 1136aad2-a195-0410-b898-f5ea1d11b9d8

9e4d7cb 2013-08-01 09:43:11 Mikiya Fujii

Synchronize phase space point between all MPI-processes in MC, MD, RPMD, and opt is added. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1450 1136aad2-a195-0410-b898-f5ea1d11b9d8

d957451 2013-08-01 01:26:22 Mikiya Fujii

Zindo/S is added to enable theoris of excited RPMD. #31221

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1449 1136aad2-a195-0410-b898-f5ea1d11b9d8

f682024 2013-07-31 20:06:38 Mikiya Fujii

Calculating of forces of ZindoS is partially MPI-parallelized. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1448 1136aad2-a195-0410-b898-f5ea1d11b9d8

595f57b 2013-07-31 20:05:27 Mikiya Fujii

Typo

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1447 1136aad2-a195-0410-b898-f5ea1d11b9d8

144a199 2013-07-31 19:52:32 Mikiya Fujii

typo

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1446 1136aad2-a195-0410-b898-f5ea1d11b9d8

431f9a2 2013-07-31 00:14:32 Mikiya Fujii

int in wrappers::Blas is replaced with molds_blas_int. #30161

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1445 1136aad2-a195-0410-b898-f5ea1d11b9d8

6fe9695 2013-07-30 23:38:23 Mikiya Fujii

bug in ldc parameter of wrappers::Blas::Dgemm is fixed. #31807

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1444 1136aad2-a195-0410-b898-f5ea1d11b9d8

a559551 2013-07-26 22:43:06 Katsuhiko Nishimra

Include MpiProcess.h. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1443 1136aad2-a195-0410-b898-f5ea1d11b9d8

4c92cdc 2013-07-26 22:43:03 Katsuhiko Nishimra

Merge trunk into branch gdiis. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1442 1136aad2-a195-0410-b898-f5ea1d11b9d8

9ab0a41 2013-07-26 17:57:20 Katsuhiko Nishimra

Generate files by autoreconf 2.69 with automake 1.11.6. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1441 1136aad2-a195-0410-b898-f5ea1d11b9d8

800bedc 2013-07-26 17:57:19 Katsuhiko Nishimra

Change minimal boost version. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1440 1136aad2-a195-0410-b898-f5ea1d11b9d8

1dab2da 2013-07-26 17:57:17 Katsuhiko Nishimra

Merge trunk into branch automake. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1439 1136aad2-a195-0410-b898-f5ea1d11b9d8

303297a 2013-07-26 17:57:15 Katsuhiko Nishimra

Use `install' command to copy MolDS.out from build directory. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1438 1136aad2-a195-0410-b898-f5ea1d11b9d8

f4fa9e0 2013-07-26 17:57:14 Katsuhiko Nishimra

Generate files by autoreconf 2.69 with automake 1.11.6. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1437 1136aad2-a195-0410-b898-f5ea1d11b9d8

cd54383 2013-07-26 17:57:12 Katsuhiko Nishimra

Link with Boost compiled libraries. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1436 1136aad2-a195-0410-b898-f5ea1d11b9d8

2b8b197 2013-07-26 17:57:11 Katsuhiko Nishimra

Downloaded ax_boost_mpi.m4. #28588

Downloaded from
https://raw.github.com/marblar/demon/master/m4/ax_boost_mpi.m4

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1435 1136aad2-a195-0410-b898-f5ea1d11b9d8