/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test_cc/trueresult/ |
H A D | triplet2.ref | 716 Number of a orbitals: 6 763 Number of a orbitals: 6 775 Number of a orbitals: 6 781 Number of a orbitals: 12 787 Number of a orbitals: 10 793 Number of a orbitals: 4 799 Number of a orbitals: 6 812 Number of a orbitals: 6 826 Number of a orbitals: 6 841 Number of a orbitals: 6 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/ |
H A D | test_bse.cc | 39 Orbitals orbitals; in BOOST_AUTO_TEST_CASE() 49 orbitals.setBasisSetSize(17); in BOOST_AUTO_TEST_CASE() 50 orbitals.setNumberOfOccupiedLevels(4); in BOOST_AUTO_TEST_CASE() 85 orbitals.setBSEindices(0, 16); in BOOST_AUTO_TEST_CASE() 88 orbitals.setTDAApprox(true); in BOOST_AUTO_TEST_CASE() 110 bse.Solve_singlets(orbitals); in BOOST_AUTO_TEST_CASE() 156 bse.Solve_singlets(orbitals); in BOOST_AUTO_TEST_CASE() 216 orbitals.setTDAApprox(false); in BOOST_AUTO_TEST_CASE() 217 bse.Solve_singlets(orbitals); in BOOST_AUTO_TEST_CASE() 299 orbitals.setTDAApprox(true); in BOOST_AUTO_TEST_CASE() [all …]
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H A D | test_molden.cc | 53 Orbitals orbitals; in BOOST_AUTO_TEST_CASE() local 56 orbitals); in BOOST_AUTO_TEST_CASE() 64 BOOST_CHECK(orbitals.MOs().eigenvalues().isApprox( in BOOST_AUTO_TEST_CASE() 68 BOOST_CHECK(orbitals.MOs().eigenvectors().isApprox(coeffs_ref, 1e-4)); in BOOST_AUTO_TEST_CASE() 72 for (int i = 0; i < orbitals.QMAtoms().size(); i++) { in BOOST_AUTO_TEST_CASE() 73 BOOST_CHECK(orbitals.QMAtoms()[i].getPos().isApprox( in BOOST_AUTO_TEST_CASE() 108 Orbitals orbitals; in BOOST_AUTO_TEST_CASE() local 109 molden.parseMoldenFile("moldenFile.molden", orbitals); in BOOST_AUTO_TEST_CASE() 121 std::cout << orbitals.MOs().eigenvectors() << std::endl; in BOOST_AUTO_TEST_CASE() 125 for (int i = 0; i < orbitals.QMAtoms().size(); i++) { in BOOST_AUTO_TEST_CASE() [all …]
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H A D | test_espfit.cc | 36 Orbitals orbitals; 37 orbitals.QMAtoms().LoadFromFile(std::string(XTP_TEST_DATA_FOLDER) + 39 orbitals.setDFTbasisName(std::string(XTP_TEST_DATA_FOLDER) + 41 orbitals.setBasisSetSize(13); 42 orbitals.setNumberOfOccupiedLevels(5); 46 orbitals.MOs().eigenvectors() = MOs; 47 orbitals.MOs().eigenvalues() = Eigen::VectorXd::Ones(13); 52 StaticSegment result = esp.Fit2Density(orbitals, gs, "xcoarse"); 79 StaticSegment result2 = esp2.Fit2Density(orbitals, gs, "xcoarse"); 99 StaticSegment result3 = esp3.Fit2Density(orbitals, gs, "xcoarse"); [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/ |
H A D | test_bse.cc | 39 Orbitals orbitals; in BOOST_AUTO_TEST_CASE() local 49 orbitals.setBasisSetSize(17); in BOOST_AUTO_TEST_CASE() 50 orbitals.setNumberOfOccupiedLevels(4); in BOOST_AUTO_TEST_CASE() 85 orbitals.setBSEindices(0, 16); in BOOST_AUTO_TEST_CASE() 88 orbitals.setTDAApprox(true); in BOOST_AUTO_TEST_CASE() 110 bse.Solve_singlets(orbitals); in BOOST_AUTO_TEST_CASE() 156 bse.Solve_singlets(orbitals); in BOOST_AUTO_TEST_CASE() 216 orbitals.setTDAApprox(false); in BOOST_AUTO_TEST_CASE() 217 bse.Solve_singlets(orbitals); in BOOST_AUTO_TEST_CASE() 299 orbitals.setTDAApprox(true); in BOOST_AUTO_TEST_CASE() [all …]
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H A D | test_molden.cc | 53 Orbitals orbitals; 56 orbitals); 64 BOOST_CHECK(orbitals.MOs().eigenvalues().isApprox( 68 BOOST_CHECK(orbitals.MOs().eigenvectors().isApprox(coeffs_ref, 1e-4)); 72 for (int i = 0; i < orbitals.QMAtoms().size(); i++) { 73 BOOST_CHECK(orbitals.QMAtoms()[i].getPos().isApprox( 108 Orbitals orbitals; 109 molden.parseMoldenFile("moldenFile.molden", orbitals); 121 std::cout << orbitals.MOs().eigenvectors() << std::endl; 125 for (int i = 0; i < orbitals.QMAtoms().size(); i++) { [all …]
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H A D | test_espfit.cc | 36 Orbitals orbitals; in BOOST_AUTO_TEST_CASE() local 37 orbitals.QMAtoms().LoadFromFile(std::string(XTP_TEST_DATA_FOLDER) + in BOOST_AUTO_TEST_CASE() 39 orbitals.setDFTbasisName(std::string(XTP_TEST_DATA_FOLDER) + in BOOST_AUTO_TEST_CASE() 41 orbitals.setBasisSetSize(13); in BOOST_AUTO_TEST_CASE() 42 orbitals.setNumberOfOccupiedLevels(5); in BOOST_AUTO_TEST_CASE() 46 orbitals.MOs().eigenvectors() = MOs; in BOOST_AUTO_TEST_CASE() 47 orbitals.MOs().eigenvalues() = Eigen::VectorXd::Ones(13); in BOOST_AUTO_TEST_CASE() 52 StaticSegment result = esp.Fit2Density(orbitals, gs, "xcoarse"); in BOOST_AUTO_TEST_CASE() 79 StaticSegment result2 = esp2.Fit2Density(orbitals, gs, "xcoarse"); in BOOST_AUTO_TEST_CASE() 99 StaticSegment result3 = esp3.Fit2Density(orbitals, gs, "xcoarse"); in BOOST_AUTO_TEST_CASE() [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/ |
H A D | molden.cc | 10 void Molden::writeAtoms(const Orbitals& orbitals, in writeAtoms() argument 12 for (const auto& atom : orbitals.QMAtoms()) { in writeAtoms() 42 AOBasis basis = orbitals.SetupDftBasis(); in writeBasisSet() 66 if (!orbitals.hasDFTbasisName()) { in WriteFile() 82 writeAtoms(orbitals, outFile); in WriteFile() 85 writeBasisSet(orbitals, outFile); in WriteFile() 91 writeMOs(orbitals, outFile); in WriteFile() 195 orbitals.setDFTbasisName(basisset_name_); in addBasissetInfo() 196 orbitals.setBasisSetSize(orbitals.SetupDftBasis().AOBasisSize()); in addBasissetInfo() 234 orbitals.QMAtoms().clearAtoms(); in parseMoldenFile() [all …]
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H A D | gaussianwriter.cc | 46 const Orbitals& orbitals) const { in reorderedMOCoefficients() 78 density = orbitals.DensityMatrixFull(state); in densityMatrixToString() 105 if (!orbitals.hasDFTbasisName()) { in WriteFile() 109 AOBasis basis = orbitals.SetupDftBasis(); in WriteFile() 133 orbitals.QMAtoms().size(); in WriteFile() 135 for (const auto& atom : orbitals.QMAtoms()) { in WriteFile() 145 orbitals.QMAtoms().size(); in WriteFile() 147 for (const auto& atom : orbitals.QMAtoms()) { in WriteFile() 160 for (const auto& atom : orbitals.QMAtoms()) { in WriteFile() 272 orbitals.getDFTTotalEnergy(); in WriteFile() [all …]
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H A D | forces.cc | 44 void Forces::Calculate(const Orbitals& orbitals) { 46 Index natoms = orbitals.QMAtoms().size(); 98 orbitals.getTotalStateEnergy(tracker_.CalcState(orbitals)); 106 gwbse_engine_.ExcitationEnergies(orbitals); 108 orbitals.getTotalStateEnergy(tracker_.CalcState(orbitals)); 110 orbitals.QMAtoms()[atom_index].setPos( 127 gwbse_engine_.ExcitationEnergies(orbitals); 129 orbitals.getTotalStateEnergy(tracker_.CalcState(orbitals)); 133 gwbse_engine_.ExcitationEnergies(orbitals); 135 orbitals.getTotalStateEnergy(tracker_.CalcState(orbitals)); [all …]
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H A D | populationanalysis.cc | 28 const Orbitals& orbitals, const QMState& state) const { in CalcChargeperAtom() argument 30 AOBasis basis = orbitals.SetupDftBasis(); in CalcChargeperAtom() 31 Eigen::MatrixXd dmat = orbitals.DensityMatrixFull(state); in CalcChargeperAtom() 36 charges += CalcNucChargeperAtom(orbitals.QMAtoms()); in CalcChargeperAtom() 40 StaticSegment(orbitals.QMAtoms().getType(), orbitals.QMAtoms().getId()); in CalcChargeperAtom() 41 for (Index i = 0; i < orbitals.QMAtoms().size(); ++i) { in CalcChargeperAtom() 42 seg.push_back(StaticSite(orbitals.QMAtoms()[i], charges(i))); in CalcChargeperAtom() 55 AOBasis basis = orbitals.SetupDftBasis(); in CalcChargeperFragment() 59 Eigen::MatrixXd dmatgs = orbitals.DensityMatrixGroundState(); in CalcChargeperFragment() 62 Index numofstates = orbitals.NumberofStates(type); in CalcChargeperFragment() [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/ |
H A D | molden.cc | 10 void Molden::writeAtoms(const Orbitals& orbitals, in writeAtoms() argument 12 for (const auto& atom : orbitals.QMAtoms()) { in writeAtoms() 42 AOBasis basis = orbitals.SetupDftBasis(); in writeBasisSet() 66 if (!orbitals.hasDFTbasisName()) { in WriteFile() 82 writeAtoms(orbitals, outFile); in WriteFile() 85 writeBasisSet(orbitals, outFile); in WriteFile() 91 writeMOs(orbitals, outFile); in WriteFile() 195 orbitals.setDFTbasisName(basisset_name_); in addBasissetInfo() 196 orbitals.setBasisSetSize(orbitals.SetupDftBasis().AOBasisSize()); in addBasissetInfo() 234 orbitals.QMAtoms().clearAtoms(); in parseMoldenFile() [all …]
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H A D | gaussianwriter.cc | 46 const Orbitals& orbitals) const { 78 density = orbitals.DensityMatrixFull(state); 105 if (!orbitals.hasDFTbasisName()) { 109 AOBasis basis = orbitals.SetupDftBasis(); 133 orbitals.QMAtoms().size(); 135 for (const auto& atom : orbitals.QMAtoms()) { 145 orbitals.QMAtoms().size(); 147 for (const auto& atom : orbitals.QMAtoms()) { 160 for (const auto& atom : orbitals.QMAtoms()) { 272 orbitals.getDFTTotalEnergy(); [all …]
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H A D | forces.cc | 44 void Forces::Calculate(const Orbitals& orbitals) { in Calculate() argument 46 Index natoms = orbitals.QMAtoms().size(); in Calculate() 98 orbitals.getTotalStateEnergy(tracker_.CalcState(orbitals)); in NumForceForward() 106 gwbse_engine_.ExcitationEnergies(orbitals); in NumForceForward() 108 orbitals.getTotalStateEnergy(tracker_.CalcState(orbitals)); in NumForceForward() 110 orbitals.QMAtoms()[atom_index].setPos( in NumForceForward() 127 gwbse_engine_.ExcitationEnergies(orbitals); in NumForceCentral() 129 orbitals.getTotalStateEnergy(tracker_.CalcState(orbitals)); in NumForceCentral() 133 gwbse_engine_.ExcitationEnergies(orbitals); in NumForceCentral() 135 orbitals.getTotalStateEnergy(tracker_.CalcState(orbitals)); in NumForceCentral() [all …]
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H A D | populationanalysis.cc | 28 const Orbitals& orbitals, const QMState& state) const { in CalcChargeperAtom() argument 30 AOBasis basis = orbitals.SetupDftBasis(); in CalcChargeperAtom() 31 Eigen::MatrixXd dmat = orbitals.DensityMatrixFull(state); in CalcChargeperAtom() 36 charges += CalcNucChargeperAtom(orbitals.QMAtoms()); in CalcChargeperAtom() 40 StaticSegment(orbitals.QMAtoms().getType(), orbitals.QMAtoms().getId()); in CalcChargeperAtom() 41 for (Index i = 0; i < orbitals.QMAtoms().size(); ++i) { in CalcChargeperAtom() 42 seg.push_back(StaticSite(orbitals.QMAtoms()[i], charges(i))); in CalcChargeperAtom() 55 AOBasis basis = orbitals.SetupDftBasis(); in CalcChargeperFragment() 59 Eigen::MatrixXd dmatgs = orbitals.DensityMatrixGroundState(); in CalcChargeperFragment() 62 Index numofstates = orbitals.NumberofStates(type); in CalcChargeperFragment() [all …]
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/dports/science/openbabel/openbabel-3.1.1/src/formats/ |
H A D | zindoformat.cpp | 78 int orbitals, valenceE = 0; in WriteMolecule() local 131 orbitals = (valenceE - pmol->GetTotalCharge()) / 2; in WriteMolecule() 169 orbitals + 25); in WriteMolecule() 211 snprintf(buffer, BUFF_SIZE, "%5d%5d%5d%5d", 1, orbitals, orbitals, orbitals + 1); in WriteMolecule() 213 snprintf(buffer, BUFF_SIZE, "%5d%5d%5d", 1, orbitals, orbitals); in WriteMolecule() 217 21, (orbitals - 8), orbitals + 1, orbitals + 1, orbitals + 11); in WriteMolecule() 220 21, (orbitals - 9), orbitals, orbitals + 1, orbitals + 10); in WriteMolecule()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atom_fit.F | 93 … CALL atom_denmat(atom%orbitals%pmat, atom%orbitals%wfn, atom%basis%nbas, atom%state%occupation, & 630 … atom%orbitals%refene(k, l, 1) = atom_refs(i, j)%atom%orbitals%ener(ncore(l) + k, l) 703 … atom%orbitals%refene(k, l, 1) = atom_refs(i, j)%atom%orbitals%enera(ncore(l) + k, l) 707 … atom%orbitals%refene(k, l, 2) = atom_refs(i, j)%atom%orbitals%enerb(ncore(l) + k, l) 1001 … charge, atom%orbitals%wfn(:, k, l), atom%orbitals%rcmax(k, l, 1), l, atom%basis) 1048 … charge, atom%orbitals%wfna(:, k, l), atom%orbitals%rcmax(k, l, 1), l, atom%basis) 1526 atom%orbitals%ener(:, :) = 1.5_dp*atom%orbitals%ener(:, :) + 0.5_dp 1537 de = ABS(atom%orbitals%ener(k, l) - atom%orbitals%refene(k, l, 1)) 1578 de = ABS(atom%orbitals%enera(k, l) - atom%orbitals%refene(k, l, 1)) 1585 de = ABS(atom%orbitals%enerb(k, l) - atom%orbitals%refene(k, l, 2)) [all …]
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H A D | atom_electronic_structure.F | 255 CALL atom_solve(fmat%op, atom%integrals%utrans, atom%orbitals%wfn, atom%orbitals%ener, & 258 … CALL atom_denmat(atom%orbitals%pmat, atom%orbitals%wfn, atom%basis%nbas, atom%state%occupation, & 398 CALL atom_solve(fmat%op, atom%integrals%utrans, atom%orbitals%wfn, atom%orbitals%ener, & 584 CALL atom_solve(fmata%op, atom%integrals%utrans, atom%orbitals%wfna, atom%orbitals%enera, & 591 CALL atom_solve(fmatb%op, atom%integrals%utrans, atom%orbitals%wfnb, atom%orbitals%enerb, & 594 CALL atom_denmat(atom%orbitals%pmata, atom%orbitals%wfna, atom%basis%nbas, atom%state%occa, & 596 CALL atom_denmat(atom%orbitals%pmatb, atom%orbitals%wfnb, atom%basis%nbas, atom%state%occb, & 598 atom%orbitals%pmat = atom%orbitals%pmata + atom%orbitals%pmatb 751 CALL atom_solve(fmata%op, atom%integrals%utrans, atom%orbitals%wfna, atom%orbitals%enera, & 755 CALL atom_solve(fmatb%op, atom%integrals%utrans, atom%orbitals%wfnb, atom%orbitals%enerb, & [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atom_fit.F | 93 … CALL atom_denmat(atom%orbitals%pmat, atom%orbitals%wfn, atom%basis%nbas, atom%state%occupation, & 630 … atom%orbitals%refene(k, l, 1) = atom_refs(i, j)%atom%orbitals%ener(ncore(l) + k, l) 703 … atom%orbitals%refene(k, l, 1) = atom_refs(i, j)%atom%orbitals%enera(ncore(l) + k, l) 707 … atom%orbitals%refene(k, l, 2) = atom_refs(i, j)%atom%orbitals%enerb(ncore(l) + k, l) 1001 … charge, atom%orbitals%wfn(:, k, l), atom%orbitals%rcmax(k, l, 1), l, atom%basis) 1048 … charge, atom%orbitals%wfna(:, k, l), atom%orbitals%rcmax(k, l, 1), l, atom%basis) 1526 atom%orbitals%ener(:, :) = 1.5_dp*atom%orbitals%ener(:, :) + 0.5_dp 1537 de = ABS(atom%orbitals%ener(k, l) - atom%orbitals%refene(k, l, 1)) 1578 de = ABS(atom%orbitals%enera(k, l) - atom%orbitals%refene(k, l, 1)) 1585 de = ABS(atom%orbitals%enerb(k, l) - atom%orbitals%refene(k, l, 2)) [all …]
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H A D | atom_electronic_structure.F | 255 CALL atom_solve(fmat%op, atom%integrals%utrans, atom%orbitals%wfn, atom%orbitals%ener, & 258 … CALL atom_denmat(atom%orbitals%pmat, atom%orbitals%wfn, atom%basis%nbas, atom%state%occupation, & 398 CALL atom_solve(fmat%op, atom%integrals%utrans, atom%orbitals%wfn, atom%orbitals%ener, & 584 CALL atom_solve(fmata%op, atom%integrals%utrans, atom%orbitals%wfna, atom%orbitals%enera, & 591 CALL atom_solve(fmatb%op, atom%integrals%utrans, atom%orbitals%wfnb, atom%orbitals%enerb, & 594 CALL atom_denmat(atom%orbitals%pmata, atom%orbitals%wfna, atom%basis%nbas, atom%state%occa, & 596 CALL atom_denmat(atom%orbitals%pmatb, atom%orbitals%wfnb, atom%basis%nbas, atom%state%occb, & 598 atom%orbitals%pmat = atom%orbitals%pmata + atom%orbitals%pmatb 751 CALL atom_solve(fmata%op, atom%integrals%utrans, atom%orbitals%wfna, atom%orbitals%enera, & 755 CALL atom_solve(fmatb%op, atom%integrals%utrans, atom%orbitals%wfnb, atom%orbitals%enerb, & [all …]
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/dports/science/bagel/bagel-1.2.2/src/util/math/ |
H A D | jacobi_pairs.h | 58 std::vector<int> orbitals(ntotal, 0); in JacobiRoundRobin() 59 …for (int i = 0; i < nhalf; ++i) { orbitals[i] = 2*i + nstart; orbitals[i + nhalf] = 2*i + nstart +… in JacobiRoundRobin() 60 orbitals.back() *= 1 - 2*(norb%2); in JacobiRoundRobin() 68 const int ii = orbitals[jpair]; in JacobiRoundRobin() 69 const int jj = orbitals[ntotal - jpair - 1]; in JacobiRoundRobin() 75 std::rotate(orbitals.begin(), orbitals.begin() + 1, orbitals.end() - 1); in JacobiRoundRobin() 85 std::vector<int> orbitals(norb, 0); in JacobiOddEven() 86 std::iota(orbitals.begin(), orbitals.end(), 0); in JacobiOddEven() 95 pairlist.emplace_back(orbitals[i], orbitals[i+1]); in JacobiOddEven() 96 std::swap(orbitals[i], orbitals[i+1]); in JacobiOddEven()
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/dports/devel/py-cclib/cclib-1.7.1/data/Molcas/basicOpenMolcas18.0/ |
H A D | water_ccsd.out | 286 Frozen orbitals 0 287 Occupied orbitals 5 288 Secondary orbitals 2 289 Deleted orbitals 0 290 Total number of orbitals 7 312 All orbitals punched on: SCFORB 354 ++ Molecular orbitals: 357 Title: SCF orbitals 613 ++ Molecular orbitals: 734 Frozen orbitals: 1 [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/LiH_ae_qp/qmc-ref/ |
H A D | qmc-ref.out | 96 Adding 1 cartesian gaussian orbitals for l= 0 97 Adding 1 cartesian gaussian orbitals for l= 0 98 Adding 1 cartesian gaussian orbitals for l= 0 99 Adding 1 cartesian gaussian orbitals for l= 0 100 Adding 1 cartesian gaussian orbitals for l= 0 101 Adding 1 cartesian gaussian orbitals for l= 0 102 Adding 3 cartesian gaussian orbitals for l= 1 103 Adding 3 cartesian gaussian orbitals for l= 1 104 Adding 3 cartesian gaussian orbitals for l= 1 105 Adding 3 cartesian gaussian orbitals for l= 1 [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/LiH_ae_pyscf/qmc-ref/ |
H A D | vmc_long_noj.out | 97 Adding 1 spherical orbitals 98 Adding 1 spherical orbitals 99 Adding 1 spherical orbitals 100 Adding 1 spherical orbitals 101 Adding 1 spherical orbitals 102 Adding 1 spherical orbitals 103 Adding 3 spherical orbitals 104 Adding 3 spherical orbitals 105 Adding 3 spherical orbitals 106 Adding 3 spherical orbitals [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/LiH_ae_gms/qmc-ref/ |
H A D | qmc-ref_noj.out | 102 Adding 1 cartesian gaussian orbitals for l= 0 103 Adding 1 cartesian gaussian orbitals for l= 0 104 Adding 1 cartesian gaussian orbitals for l= 0 105 Adding 1 cartesian gaussian orbitals for l= 0 106 Adding 1 cartesian gaussian orbitals for l= 0 107 Adding 1 cartesian gaussian orbitals for l= 0 108 Adding 3 cartesian gaussian orbitals for l= 1 109 Adding 3 cartesian gaussian orbitals for l= 1 110 Adding 3 cartesian gaussian orbitals for l= 1 111 Adding 3 cartesian gaussian orbitals for l= 1 [all …]
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