Searched refs:getOrbitals (Results 1 – 7 of 7) sorted by relevance
396 getOrbitals(aenergies, acoefs, occ, n); in readMolecularObitals()398 getOrbitals(benergies, bcoefs, occ, nBeta); in readMolecularObitals()402 private void getOrbitals(float[] e, float[] c, int occ, int nElec) { in getOrbitals() method in GaussianFchkReader
119 REQUIRE(psi->getOrbitals().size() == 1);
73 WaveFunctionComponent* j2_base = wff.getTWF()->getOrbitals()[0];
237 WaveFunctionComponent* orb1 = psi.getOrbitals()[0]->makeClone(elec2);239 WaveFunctionComponent* orb2 = psi.getOrbitals()[1]->makeClone(elec2);
89 WaveFunctionComponent* base_example_he = wff.getTWF()->getOrbitals()[0];
440 std::vector<WaveFunctionComponent*>& getOrbitals() { return Z; } in getOrbitals() function
775 for (int iorb = 0; iorb < Psi.getOrbitals().size(); iorb++) in checkGradientAtConfiguration()777 WaveFunctionComponent* orb = Psi.getOrbitals()[iorb]; in checkGradientAtConfiguration()2034 std::vector<WaveFunctionComponent*>& Orbitals = Psi.getOrbitals(); in runwftricks()