| 修订版 | c20dc490a57314e016d21aa8efa414b621bdf8cc (tree) |
|---|---|
| 时间 | 2013-01-02 04:13:16 |
| 作者 | Katsuhiko Nishimra <ktns.87@gmai...> |
| Commiter | Katsuhiko Nishimra |
Revert "tmp"
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/automake@1234 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/cndo/Cndo2.cpp (diff)| @@ -545,27 +545,6 @@ void Cndo2::DoSCF(bool requiresGuess){ | ||
| 545 | 545 | this->twoElecTwoCore, |
| 546 | 546 | isGuess); |
| 547 | 547 | |
| 548 | - // Level Shift | |
| 549 | - if(!isGuess){ | |
| 550 | - const int totalAONumber = this->molecule->GetTotalNumberAOs(); | |
| 551 | - stringstream ompErrors; | |
| 552 | -#pragma omp parallel for schedule(auto) | |
| 553 | - for(int i = 0; i < totalAONumber; i++){ | |
| 554 | - try{ | |
| 555 | - for(int j = 0; j < totalAONumber; j++){ | |
| 556 | - this->fockMatrix[i][j] -= 0.1 * oldOrbitalElectronPopulation[i][j] / 2.0; | |
| 557 | - } | |
| 558 | - } | |
| 559 | - catch(MolDSException ex){ | |
| 560 | -#pragma omp critical | |
| 561 | - ompErrors << ex.what() << endl; | |
| 562 | - } | |
| 563 | - } | |
| 564 | - if(!ompErrors.str().empty()){ | |
| 565 | - throw MolDSException(ompErrors.str()); | |
| 566 | - } | |
| 567 | - } | |
| 568 | - | |
| 569 | 548 | // diagonalization of the Fock matrix |
| 570 | 549 | bool calcEigenVectors = true; |
| 571 | 550 | MolDS_wrappers::Lapack::GetInstance()->Dsyevd(this->fockMatrix, |
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