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svn/automake
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Rev. Time Author
50e2853 svn/automake 2014-05-22 16:20:51 Katsuhiko Nishimra

Merge trunk into branch automake. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1671 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
d2feafb 2014-01-17 17:33:01 Katsuhiko Nishimra

Revert mismerged file. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1658 1136aad2-a195-0410-b898-f5ea1d11b9d8
d1feb74 2014-01-17 17:23:20 Katsuhiko Nishimra

Merge trunk into branch automake. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1657 1136aad2-a195-0410-b898-f5ea1d11b9d8
e707755 2014-01-17 17:19:38 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@1656 1136aad2-a195-0410-b898-f5ea1d11b9d8
c4897ac 2014-01-17 17:19:36 Katsuhiko Nishimra

Add configure --with-mkl=parallel/sequential option. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1655 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
7e4df72 2014-01-10 11:22:55 Katsuhiko Nishimra

clean target calls clean target on the build directory. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1631 1136aad2-a195-0410-b898-f5ea1d11b9d8
6992863 2014-01-10 01:24:38 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@1630 1136aad2-a195-0410-b898-f5ea1d11b9d8
cce1e56 2014-01-10 01:24:38 Katsuhiko Nishimra

Copy source file list into Makefile.am from trunk. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1629 1136aad2-a195-0410-b898-f5ea1d11b9d8
4efed2c 2014-01-10 01:24:37 Katsuhiko Nishimra

Change final output file name. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1628 1136aad2-a195-0410-b898-f5ea1d11b9d8
71ee220 2014-01-10 01:24:36 Katsuhiko Nishimra

Check mkl_lapacke.h. #28588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1627 1136aad2-a195-0410-b898-f5ea1d11b9d8
c8d7b2b 2014-01-10 01:24:34 Katsuhiko Nishimra

Merge trunk into branch automake. #28588

Conflicts:
src/Makefile
src/Makefile_GNU
src/cndo/Cndo2.cpp
src/mndo/Mndo.cpp
src/optimization/BFGS.cpp
src/wrappers/Blas.cpp
src/wrappers/Lapack.cpp
src/zindo/ZindoS.cpp

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1626 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