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修訂. 時間 作者
cd6f752 svn/trunk 2014-05-26 15:58:58 Katsuhiko Nishimra

Use current force to check convergence. #32906

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1675 1136aad2-a195-0410-b898-f5ea1d11b9d8
66747e6 2014-05-08 19:08:33 Mikiya Fujii

Unnecesary code is delted.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1670 1136aad2-a195-0410-b898-f5ea1d11b9d8
23e2543 2014-04-29 14:02:11 Mikiya Fujii

Check for adding bare VdW is added. #33724

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1669 1136aad2-a195-0410-b898-f5ea1d11b9d8
4e2573b 2014-04-29 10:19:14 Mikiya Fujii

Add Cl (chlorine) #33722

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1668 1136aad2-a195-0410-b898-f5ea1d11b9d8
15f7024 2014-04-29 01:28:16 Mikiya Fujii

F (fluorine) is added. #33721

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1667 1136aad2-a195-0410-b898-f5ea1d11b9d8
ede84e6 2014-04-25 08:14:13 Mikiya Fujii

Unnecessary code is removed: Sulfer is not suported in INDO.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1666 1136aad2-a195-0410-b898-f5ea1d11b9d8
40d9dea 2014-04-25 08:12:16 Mikiya Fujii

Typo

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1665 1136aad2-a195-0410-b898-f5ea1d11b9d8
2babe74 2014-04-24 19:20:00 Mikiya Fujii

MPI in constructing HF-matrix is refactored. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1664 1136aad2-a195-0410-b898-f5ea1d11b9d8
c0a7303 2014-02-20 18:34:25 Mikiya Fujii

Bug in the constructor of Parameters-class is fixed. #33050

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1663 1136aad2-a195-0410-b898-f5ea1d11b9d8
818ce73 2014-02-20 09:22:22 Mikiya Fujii

Mndo::CalcTwoElecsAtomEpcCores is omp-parallelized. #32469

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1662 1136aad2-a195-0410-b898-f5ea1d11b9d8
0440249 2014-01-31 09:21:03 Mikiya Fujii

Summation of atomic charges of a part of molecule is implemented. #33050

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1661 1136aad2-a195-0410-b898-f5ea1d11b9d8
4714a56 2014-01-31 09:10:18 Mikiya Fujii

Refactoring: 2 test cases are renamed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1660 1136aad2-a195-0410-b898-f5ea1d11b9d8
4cb770f 2014-01-20 10:19:02 Mikiya Fujii

Energy in nm units is printed. #32946

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1659 1136aad2-a195-0410-b898-f5ea1d11b9d8
72f150e 2014-01-17 17:17:22 Katsuhiko Nishimra

Use Dnrm2 in BFGS routine. #30379

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1654 1136aad2-a195-0410-b898-f5ea1d11b9d8
2e2bb6e 2014-01-17 17:17:18 Katsuhiko Nishimra

Add wrapper functions of BLAS dnrm2 routine. #30379

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1653 1136aad2-a195-0410-b898-f5ea1d11b9d8
797e548 2014-01-17 13:05:04 Mikiya Fujii

Refactoring: Add commnets for d-orbital.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1652 1136aad2-a195-0410-b898-f5ea1d11b9d8
0fbc267 2014-01-12 16:11:25 Katsuhiko Nishimra

Use current force to check convergence. #32906

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1644 1136aad2-a195-0410-b898-f5ea1d11b9d8
1441be2 2014-01-10 19:10:57 mikiya_fujii

-lboost_system is added to makefiles for boost1.50.0 or later. #32883

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1637 1136aad2-a195-0410-b898-f5ea1d11b9d8
b7c32ff 2014-01-10 19:04:57 mikiya_fujii

Printing oscillator strength is added to CIS method. #32884

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1636 1136aad2-a195-0410-b898-f5ea1d11b9d8
58525f1 2014-01-09 14:47:43 Katsuhiko Nishimra

Fix BFGS rollback code. #32879

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1624 1136aad2-a195-0410-b898-f5ea1d11b9d8
8c6e179 2014-01-08 17:51:20 Katsuhiko Nishimra

Swap DoDamp and DoDIIS #32869

DoDamp skews DIIS error vectors

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1623 1136aad2-a195-0410-b898-f5ea1d11b9d8
6703ffa 2014-01-08 15:59:16 Mikiya Fujii

Zn atom is added to Makefile_GNU. #32866

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1622 1136aad2-a195-0410-b898-f5ea1d11b9d8
be15a1d 2014-01-08 15:57:23 Mikiya Fujii

GTO expansions of STO of 4s, 4p, and 4d is added. #32866

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1621 1136aad2-a195-0410-b898-f5ea1d11b9d8
926a37b 2014-01-08 10:37:12 Mikiya Fujii

Zn is added to MNDO, AM1, and PM3. However, dipole moment can not be calculated yet. #32866

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1620 1136aad2-a195-0410-b898-f5ea1d11b9d8
308293b 2014-01-07 09:56:30 Mikiya Fujii

README in src/tools/paramYZ is updated. #32852

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1619 1136aad2-a195-0410-b898-f5ea1d11b9d8
a6b763e 2014-01-07 00:48:27 Mikiya Fujii

release note for 0.3.1 is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1618 1136aad2-a195-0410-b898-f5ea1d11b9d8
e372fcf 2014-01-07 00:42:58 Mikiya Fujii

refactoring center of dipole

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1617 1136aad2-a195-0410-b898-f5ea1d11b9d8
b0f9ac3 2014-01-06 09:49:54 Mikiya Fujii

Copyright is updated for 2014. #32840

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1616 1136aad2-a195-0410-b898-f5ea1d11b9d8
cb6ecc3 2014-01-05 19:11:19 Mikiya Fujii

Bugs of grammar in README are fixed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1615 1136aad2-a195-0410-b898-f5ea1d11b9d8
730ab10 2014-01-05 19:03:07 Mikiya Fujii

BSSE is decided to not be implemented. See src/base/atoms/ghost/README.txt #32750

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1614 1136aad2-a195-0410-b898-f5ea1d11b9d8