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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test_cc/trueresult/
H A Dtriplet2.ref716 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
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/
H A Dtest_bse.cc39 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()
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H A Dtest_molden.cc53 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()
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H A Dtest_espfit.cc36 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");
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/
H A Dtest_bse.cc39 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()
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H A Dtest_molden.cc53 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++) {
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H A Dtest_espfit.cc36 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()
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/
H A Dmolden.cc10 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()
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H A Dgaussianwriter.cc46 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()
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H A Dforces.cc44 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));
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H A Dpopulationanalysis.cc28 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()
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/
H A Dmolden.cc10 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()
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H A Dgaussianwriter.cc46 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();
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H A Dforces.cc44 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()
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H A Dpopulationanalysis.cc28 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()
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/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dzindoformat.cpp78 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()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_fit.F93 … 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))
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H A Datom_electronic_structure.F255 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_fit.F93 … 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 …]
H A Datom_electronic_structure.F255 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, &
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/dports/science/bagel/bagel-1.2.2/src/util/math/
H A Djacobi_pairs.h58 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()
/dports/devel/py-cclib/cclib-1.7.1/data/Molcas/basicOpenMolcas18.0/
H A Dwater_ccsd.out286 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
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/LiH_ae_qp/qmc-ref/
H A Dqmc-ref.out96 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
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/LiH_ae_pyscf/qmc-ref/
H A Dvmc_long_noj.out97 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
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/LiH_ae_gms/qmc-ref/
H A Dqmc-ref_noj.out102 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
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