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cf116df 2011-10-01 01:52:46 Mikiya Fujii

MD is modified to be set theory-type.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@171 1136aad2-a195-0410-b898-f5ea1d11b9d8
cb56f1e 2011-10-01 00:53:20 Mikiya Fujii

md/Md.h is renamed to md/MD.h

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@170 1136aad2-a195-0410-b898-f5ea1d11b9d8
bf20903 2011-10-01 00:28:59 Mikiya Fujii

Included files are arranged again.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@169 1136aad2-a195-0410-b898-f5ea1d11b9d8
310277e 2011-10-01 00:06:59 Mikiya Fujii

Include files are arranged.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@168 1136aad2-a195-0410-b898-f5ea1d11b9d8
bd902e4 2011-09-30 23:59:22 Mikiya Fujii

md/Md.h is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@167 1136aad2-a195-0410-b898-f5ea1d11b9d8
b1162b0 2011-09-30 22:29:35 Mikiya Fujii

Center of core is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@166 1136aad2-a195-0410-b898-f5ea1d11b9d8
df42b13 2011-09-30 21:42:20 Mikiya Fujii

Molecule::CalcXyzCOM is modified to calculate COM for eveytime when this method is called.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@165 1136aad2-a195-0410-b898-f5ea1d11b9d8
3c95e51 2011-09-30 21:38:30 Mikiya Fujii

ZindoS::GetForce is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@164 1136aad2-a195-0410-b898-f5ea1d11b9d8
b5287fe 2011-09-30 21:21:21 Mikiya Fujii

momenta is added to Atom.h

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@163 1136aad2-a195-0410-b898-f5ea1d11b9d8
a50e703 2011-09-29 23:25:34 Mikiya Fujii

Input-parse-module for CIS is a litlle bit modified. #26431

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@162 1136aad2-a195-0410-b898-f5ea1d11b9d8
7c77573 2011-09-29 23:23:08 Mikiya Fujii

input-parse-module for MD is a little bit modified.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@161 1136aad2-a195-0410-b898-f5ea1d11b9d8
cf5fe44 2011-09-29 23:21:44 Mikiya Fujii

InputParser::CalcCisCondition is renamed to InputParser::CheckCisConditions.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@160 1136aad2-a195-0410-b898-f5ea1d11b9d8
49ce430 2011-09-29 23:19:16 Mikiya Fujii

Input-parse-module for MD is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@159 1136aad2-a195-0410-b898-f5ea1d11b9d8
1909a6c 2011-09-29 18:51:21 Mikiya Fujii

Initial values of oldOrbitalElectronPopulation in Cndo2::DoesSCF are set for repeating Cndo2::DoesSCF such as MD.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@158 1136aad2-a195-0410-b898-f5ea1d11b9d8
b447eb8 2011-09-29 18:19:55 Mikiya Fujii

Test code for checking force is deleted.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@157 1136aad2-a195-0410-b898-f5ea1d11b9d8
3f0775d 2011-09-29 18:18:29 Mikiya Fujii

Elapsed times for SCF and CI are mesured and shown to the user.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@156 1136aad2-a195-0410-b898-f5ea1d11b9d8
7eea830 2011-09-29 17:56:31 Mikiya Fujii

A comment is a little bit modified.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@155 1136aad2-a195-0410-b898-f5ea1d11b9d8
8dd237b 2011-09-29 17:52:39 Mikiya Fujii

Cndo2::CalcAtomicElectronPopulation is modified for safety use.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@154 1136aad2-a195-0410-b898-f5ea1d11b9d8
b3cb130 2011-09-29 17:45:16 Mikiya Fujii

Cndo2::DoesSCF() is overloaded with Cndo2::DoesSCF(bool requiresGuess).

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@153 1136aad2-a195-0410-b898-f5ea1d11b9d8
528fecc 2011-09-29 02:27:34 Mikiya Fujii

How to run CIS is modified. To run CIS, user should write CIS-direcdtive.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@152 1136aad2-a195-0410-b898-f5ea1d11b9d8
3779c82 2011-09-29 02:08:41 Mikiya Fujii

Parameters::GetIsDavidsonCIS() is renamed to Parameters::IsDavidsonCIS()

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@151 1136aad2-a195-0410-b898-f5ea1d11b9d8
4a51926 2011-09-29 01:54:22 Mikiya Fujii

ZindoS is a little bit refactored.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@150 1136aad2-a195-0410-b898-f5ea1d11b9d8
886e23e 2011-09-29 01:46:50 Mikiya Fujii

Indo is a little bit refactored.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@149 1136aad2-a195-0410-b898-f5ea1d11b9d8
339851d 2011-09-29 01:44:22 Mikiya Fujii

Cndo2 is a little bit refactored.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@148 1136aad2-a195-0410-b898-f5ea1d11b9d8
220438e 2011-09-29 01:22:29 Mikiya Fujii

ZindoS::CalcForce is implemented and is omp-parallelized.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@147 1136aad2-a195-0410-b898-f5ea1d11b9d8
164f33d 2011-09-28 22:02:32 Mikiya Fujii

Cndo2::GetGaussianOverlap is refactored.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@146 1136aad2-a195-0410-b898-f5ea1d11b9d8
982c7ab 2011-09-28 19:29:07 Mikiya Fujii

Cndo2::GetGaussianOverlapFirstDerivative is added. Cndo2::GetGaussianOverlap is a little bit modified.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@145 1136aad2-a195-0410-b898-f5ea1d11b9d8
7a4b62c 2011-09-28 01:11:28 Mikiya Fujii

ZindoS::CalcForce is added. Only core repulsion force is implemented.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@144 1136aad2-a195-0410-b898-f5ea1d11b9d8
871cbe7 2011-09-28 00:30:57 Mikiya Fujii

A bug in Molecule::GetCoreRepulsionFirstDerivative is fixed.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@143 1136aad2-a195-0410-b898-f5ea1d11b9d8
ebdd388 2011-09-27 23:06:11 Mikiya Fujii

First derivative of core-repulsion is implemented in Molecule.h.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@142 1136aad2-a195-0410-b898-f5ea1d11b9d8