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f17efcf 2011-02-03 12:39:57 Mikiya Fujii

compile in README.txt is modified.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@81 1136aad2-a195-0410-b898-f5ea1d11b9d8
0e391d3 2011-02-02 21:06:06 Mikiya Fujii

ZindoS::GetFockDiagElement is tuned.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@80 1136aad2-a195-0410-b898-f5ea1d11b9d8
781b69f 2011-02-02 20:23:41 Mikiya Fujii

Cndo2::CalcOrbitalElectronPopulation is tuned.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@79 1136aad2-a195-0410-b898-f5ea1d11b9d8
a1f3d77 2011-02-02 19:26:06 Mikiya Fujii

compile in README.txt is modified.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@78 1136aad2-a195-0410-b898-f5ea1d11b9d8
caed40f 2011-02-02 19:25:09 Mikiya Fujii

elapsed time is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@77 1136aad2-a195-0410-b898-f5ea1d11b9d8
d94e336 2011-02-02 13:58:29 Mikiya Fujii

paramYZ.cpp is modified to compile.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@76 1136aad2-a195-0410-b898-f5ea1d11b9d8
4600874 2011-02-02 13:54:00 Mikiya Fujii

Free methods in MallocerFreere are modefied.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@75 1136aad2-a195-0410-b898-f5ea1d11b9d8
0c1e048 2011-02-02 11:57:29 Mikiya Fujii

damp and diis are added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@74 1136aad2-a195-0410-b898-f5ea1d11b9d8
e85d381 2011-01-31 18:44:08 Mikiya Fujii

MallocerFreer for double-3d vector is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@73 1136aad2-a195-0410-b898-f5ea1d11b9d8
6bec0b3 2011-01-31 18:20:33 Mikiya Fujii

dos is updated.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@72 1136aad2-a195-0410-b898-f5ea1d11b9d8
7e67ef6 2011-01-28 19:26:06 Mikiya Fujii

comment for dammping is added

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@71 1136aad2-a195-0410-b898-f5ea1d11b9d8
1d78f85 2011-01-28 19:24:19 Mikiya Fujii

dammping is added in SCF

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@70 1136aad2-a195-0410-b898-f5ea1d11b9d8
55da73f 2011-01-28 18:30:51 Mikiya Fujii

for safety use

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@69 1136aad2-a195-0410-b898-f5ea1d11b9d8
4eb8795 2011-01-28 18:23:57 Mikiya Fujii

Cndo2::GetTotalEnergy is modified.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@68 1136aad2-a195-0410-b898-f5ea1d11b9d8
cf4269c 2011-01-27 19:40:37 Mikiya Fujii

Atom::GetIonPot is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@67 1136aad2-a195-0410-b898-f5ea1d11b9d8
0d86a14 2011-01-27 19:34:07 Mikiya Fujii

type again

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@66 1136aad2-a195-0410-b898-f5ea1d11b9d8
c651036 2011-01-27 19:32:01 Mikiya Fujii

type

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@65 1136aad2-a195-0410-b898-f5ea1d11b9d8
01c0d98 2011-01-26 17:49:57 Mikiya Fujii

Natom and Oatom are added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@64 1136aad2-a195-0410-b898-f5ea1d11b9d8
628083e 2011-01-14 09:57:58 Mikiya Fujii

ZINDO/S-CIS is implemented though this is not completely implemented.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@63 1136aad2-a195-0410-b898-f5ea1d11b9d8
4a74602 2011-01-13 15:35:33 Mikiya Fujii

some comments are added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@62 1136aad2-a195-0410-b898-f5ea1d11b9d8
50dd589 2011-01-13 11:57:27 Mikiya Fujii

INDO is refactored.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@61 1136aad2-a195-0410-b898-f5ea1d11b9d8
3404e64 2011-01-13 11:36:29 Mikiya Fujii

CNDO is refactored.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@60 1136aad2-a195-0410-b898-f5ea1d11b9d8
85db2a8 2011-01-13 11:33:21 Mikiya Fujii

Total energy in ZINDO/S is implemented.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@59 1136aad2-a195-0410-b898-f5ea1d11b9d8
e8442fd 2011-01-12 20:29:03 Mikiya Fujii

Total energy in INDO is implemented.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@58 1136aad2-a195-0410-b898-f5ea1d11b9d8
da9bcd7 2011-01-12 19:36:32 Mikiya Fujii

output format is a little bit changed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@57 1136aad2-a195-0410-b898-f5ea1d11b9d8
6c9a378 2011-01-12 19:33:27 Mikiya Fujii

Total energy in CNDO is implemented.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@56 1136aad2-a195-0410-b898-f5ea1d11b9d8
66f8040 2011-01-12 13:16:12 Mikiya Fujii

Rename Cndo2::OutputMOs to Cndo2::OutputResults

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@55 1136aad2-a195-0410-b898-f5ea1d11b9d8
5986b71 2011-01-12 11:01:30 Mikiya Fujii

Logic for core repulsion is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@54 1136aad2-a195-0410-b898-f5ea1d11b9d8
9b7a4c1 2011-01-12 10:29:42 Mikiya Fujii

Molecule::GetDistanceAtoms is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@53 1136aad2-a195-0410-b898-f5ea1d11b9d8
04e6b71 2011-01-12 10:17:31 Mikiya Fujii

ZINDO/S-SCF is implemented.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@52 1136aad2-a195-0410-b898-f5ea1d11b9d8