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5612f74 2013-12-20 18:01:35 Mikiya Fujii

Test of ZINDO/S for thiophene is added to Test_Of_MolDS.rb #32319

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1584 1136aad2-a195-0410-b898-f5ea1d11b9d8

2a70954 2013-12-20 17:33:10 Mikiya Fujii

Makefiles are rearranged. #32642

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1583 1136aad2-a195-0410-b898-f5ea1d11b9d8

4de5780 2013-12-20 17:10:44 Mikiya Fujii

release_notes is added. #32640

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1582 1136aad2-a195-0410-b898-f5ea1d11b9d8

128786a 2013-12-19 20:06:01 Mikiya Fujii

Sulfer parameter set in ZINDO/S is changed to be identical with ORCA2.8's set #32319

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1581 1136aad2-a195-0410-b898-f5ea1d11b9d8

cd3e16a 2013-12-19 11:29:48 Katsuhiko Nishimra

Catch unexpected exception by reference.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1580 1136aad2-a195-0410-b898-f5ea1d11b9d8

901f38d 2013-12-19 11:29:46 Katsuhiko Nishimra

Remove debug codes. #31716

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1579 1136aad2-a195-0410-b898-f5ea1d11b9d8

5226ceb 2013-12-19 11:21:10 Mikiya Fujii

trunk.r1577 is merged to fx10. This merge is related to #32299, #31850, #32309, #32319, #32235, #32380, #32381, and #32469. #32094

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/fx10@1578 1136aad2-a195-0410-b898-f5ea1d11b9d8

b3831ae 2013-12-19 10:16:38 Mikiya Fujii

pow in constants is refactored. #31850

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1577 1136aad2-a195-0410-b898-f5ea1d11b9d8

e0abb30 2013-12-10 03:04:21 Mikiya Fujii

README.txt is updated.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1576 1136aad2-a195-0410-b898-f5ea1d11b9d8

7803868 2013-12-10 02:57:55 Mikiya Fujii

Typo

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1575 1136aad2-a195-0410-b898-f5ea1d11b9d8

6419423 2013-12-10 02:43:56 Mikiya Fujii

Link to an example for building openblas is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1574 1136aad2-a195-0410-b898-f5ea1d11b9d8

9c67518 2013-12-10 02:14:11 Mikiya Fujii

Makefiel_GNU is modified for EPC. #32469

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1573 1136aad2-a195-0410-b898-f5ea1d11b9d8

1843479 2013-12-04 11:54:29 Mikiya Fujii

Coulomb interaction between cores and EPCs is implemented. #32469

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1572 1136aad2-a195-0410-b898-f5ea1d11b9d8

e87d803 2013-11-30 17:30:37 Mikiya Fujii

The coulomb interaction between cores of qm-atoms is refactored to use cache. #32469

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1571 1136aad2-a195-0410-b898-f5ea1d11b9d8

2613b7e 2013-11-30 16:35:23 Mikiya Fujii

Two electron integral between qm-atom ane epc is implemented. The coulomb interaction between Cores of qm-atom and epc is not implemented yet. Derivatives are alos not implemented yet. #32469

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1570 1136aad2-a195-0410-b898-f5ea1d11b9d8

2a09f96 2013-11-29 16:51:34 Mikiya Fujii

EnvironmentalPointCharge-class(EPC) is added. In molecule-class distance matrix for EPC is added. InputParser-class is modified for EPCs. Some methods for two electrons integral is refactored such as rename. README is updated. #32469

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1569 1136aad2-a195-0410-b898-f5ea1d11b9d8

b6a8835 2013-11-22 12:13:31 Mikiya Fujii

README is updated.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1568 1136aad2-a195-0410-b898-f5ea1d11b9d8

61d7e05 2013-11-15 19:26:33 Mikiya Fujii

typo

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1567 1136aad2-a195-0410-b898-f5ea1d11b9d8

586412a 2013-11-01 19:44:22 Mikiya Fujii

bug in wrappers/Lapack.cpp related to mkl is fixed. Indeed mkl can not be used on FX10. #32094

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/fx10@1566 1136aad2-a195-0410-b898-f5ea1d11b9d8

9523c49 2013-11-01 19:12:55 Mikiya Fujii

trunk.r1564 is merged to branches/fx10. #32094 #32381

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/fx10@1565 1136aad2-a195-0410-b898-f5ea1d11b9d8

7ea8077 2013-11-01 19:10:48 Mikiya Fujii

namespace in config.h is meaningless, so namespace is deleted. #32381

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1564 1136aad2-a195-0410-b898-f5ea1d11b9d8

7bc1bb2 2013-11-01 18:28:31 Mikiya Fujii

config.h is added to Makefile_FX10. #32381

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/fx10@1563 1136aad2-a195-0410-b898-f5ea1d11b9d8

8456332 2013-11-01 18:27:30 Mikiya Fujii

trunk.r1561 is merged to branches/fx10. schedule(auto) is removed. #32094 #32381

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/fx10@1562 1136aad2-a195-0410-b898-f5ea1d11b9d8

0e7b010 2013-11-01 18:23:27 Mikiya Fujii

config.h is added to Makefiles. #32381

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1561 1136aad2-a195-0410-b898-f5ea1d11b9d8

1b3d28b 2013-11-01 17:35:40 Mikiya Fujii

schedule(auto) in openMP is changed to dynamical schedule. #32381

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1560 1136aad2-a195-0410-b898-f5ea1d11b9d8

5c892e2 2013-11-01 16:23:03 Mikiya Fujii

MolDS.out is renamed to molds. #32380

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/fx10@1559 1136aad2-a195-0410-b898-f5ea1d11b9d8

9592875 2013-11-01 16:21:14 Mikiya Fujii

trunk.r1557 is merged to branches/fx10. #32094 #32380

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/fx10@1558 1136aad2-a195-0410-b898-f5ea1d11b9d8

4f99f78 2013-11-01 16:18:19 Mikiya Fujii

MolDS.out is renamed to molds. #32380

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1557 1136aad2-a195-0410-b898-f5ea1d11b9d8

2b7a5b0 2013-10-25 10:17:52 Mikiya Fujii

mkl_lapacke.h is directly called in wrappers/Lapack.cpp #32235

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1556 1136aad2-a195-0410-b898-f5ea1d11b9d8

f502c79 2013-10-23 10:05:03 Mikiya Fujii

Sulphur's paremeters of ZINDO/S in ORCA2.8 is added. But, they are commented out yet. #32319

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1555 1136aad2-a195-0410-b898-f5ea1d11b9d8