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Searched refs:PsiT (Results 1 – 25 of 25) sorted by relevance

/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Wavefunctions/
H A DWavefunctionFactory.cpp108 std::vector<PsiT_Matrix> PsiT; in fromASCII() local
123 PsiT.reserve(ndets_to_read); in fromASCII()
131 PsiT.emplace_back( in fromASCII()
262 if (iC >= PsiT.size()) in fromASCII()
357 std::vector<PsiT_Matrix> PsiT; in fromASCII() local
358 PsiT.reserve(PsiT_MO.size()); in fromASCII()
688 std::vector<PsiT_Matrix> PsiT; in fromHDF5() local
689 PsiT.reserve(nd); in fromHDF5()
742 for (auto& v : PsiT) in fromHDF5()
766 for (auto& v : PsiT) in fromHDF5()
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H A DWavefunctionFactory.h169 std::vector<PsiT_Matrix>& PsiT,
H A DNOMSD.icc2204 CMatrix PsiT, PsiTB;
2216 ma::Matrix2MA('H', OrbMats[0], PsiT);
2217 SDetOp.MixedDensityMatrix(OrbMats[0], PsiT, G, 0.0, true);
2222 ma::Matrix2MA('H', OrbMats[0], PsiT);
2223 SDetOp.MixedDensityMatrix(OrbMats[0], PsiT, G.sliced(0, NAEA), 0.0, true);
2224 ma::Matrix2MA('H', OrbMats[1], PsiT);
2225 SDetOp.MixedDensityMatrix(OrbMats[1], PsiT, G.sliced(NAEA, NAEA + NAEB), 0.0, true);
2255 ma::Matrix2MA('H', OrbMats[p], PsiT);
2257 ComplexType ov1 = SDetOp.MixedDensityMatrix(OrbMats[q], PsiT, G_, 0.0, false);
2285 ma::Matrix2MA('H', OrbMats[2 * p], PsiT);
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Hamiltonians/
H A DRealDenseHamiltonian_v2.cpp63 assert(PsiT.size() % 2 == 0); in getHamiltonianOperations()
65 int ndet = PsiT.size() / nspins; in getHamiltonianOperations()
66 int nup = PsiT[0].size(0); in getHamiltonianOperations()
69 ndown = PsiT[1].size(0); in getHamiltonianOperations()
202 Lnak.reserve(PsiT.size()); in getHamiltonianOperations()
203 for (int nd = 0; nd < PsiT.size(); nd++) in getHamiltonianOperations()
223 ma::product(PsiT[2 * nd], H1C, haj_r); in getHamiltonianOperations()
226 ma::product(PsiT[2 * nd + 1], H1C, hbj_r); in getHamiltonianOperations()
231 ma::product(ComplexType(2.0), PsiT[nd], H1C, ComplexType(0.0), haj_r); in getHamiltonianOperations()
248 ma::product(PsiT[nspins * nd], lik, lak); in getHamiltonianOperations()
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H A DTHCHamiltonian.cpp46 assert(PsiT.size() % 2 == 0); in getHamiltonianOperations()
47 int ndet = ((type != COLLINEAR) ? (PsiT.size()) : (PsiT.size() / 2)); in getHamiltonianOperations()
138 size_t nel_ = PsiT[0].size(0) + ((type == CLOSED) ? 0 : (PsiT[1].size(0))); in getHamiltonianOperations()
322 long naea_ = PsiT[0].size(0); in getHamiltonianOperations()
323 long naeb_ = ((type == COLLINEAR) ? PsiT.back().size(0) : 0); in getHamiltonianOperations()
341 ma::Matrix2MA('T', PsiT[2 * i], A); in getHamiltonianOperations()
344 ma::Matrix2MA('T', PsiT[2 * i + 1], B); in getHamiltonianOperations()
351 boost::multi::array<SPComplexType, 2> A({PsiT[0].size(1), PsiT[0].size(0)}); in getHamiltonianOperations()
354 ma::Matrix2MA('T', PsiT[i], A); in getHamiltonianOperations()
374 check_wavefunction_consistency(type, &PsiT[nd], &PsiT[nd + skp], NMO, naea_, naeb_); in getHamiltonianOperations()
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H A DRealDenseHamiltonian.cpp65 assert(PsiT.size() % 2 == 0); in getHamiltonianOperations()
67 int ndet = PsiT.size() / nspins; in getHamiltonianOperations()
68 int nup = PsiT[0].size(0); in getHamiltonianOperations()
71 ndown = PsiT[1].size(0); in getHamiltonianOperations()
203 Lank.reserve(PsiT.size()); in getHamiltonianOperations()
204 for (int nd = 0; nd < PsiT.size(); nd++) in getHamiltonianOperations()
225 ma::product(PsiT[2 * nd], H1C, haj_r); in getHamiltonianOperations()
228 ma::product(PsiT[2 * nd + 1], H1C, hbj_r); in getHamiltonianOperations()
233 ma::product(ComplexType(2.0), PsiT[nd], H1C, ComplexType(0.0), haj_r); in getHamiltonianOperations()
249 ma::product(PsiT[nspins * nd], lik, lak); in getHamiltonianOperations()
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H A DFactorizedSparseHamiltonian.cpp241 assert(PsiT.size() % 2 == 0); in getHamiltonianOperations()
244 auto PsiTsp(csr::shm::CSRvector_to_single_precision<PsiT_Matrix_t<SPComplexType>>(PsiT)); in getHamiltonianOperations()
246 auto& PsiTsp(PsiT); in getHamiltonianOperations()
272 int ndet = ((type != COLLINEAR) ? (PsiT.size()) : (PsiT.size() / 2)); in getHamiltonianOperations()
278 … hij.emplace_back(halfRotatedHij(type, &PsiT[0], ((type == COLLINEAR) ? (&PsiT[1]) : (&PsiT[0])))); in getHamiltonianOperations()
301 auto nel = PsiT[0].size(0); in getHamiltonianOperations()
304 if (PsiT[0].num_non_zero_elements(i) != 1) in getHamiltonianOperations()
306 auto val = PsiT[0].non_zero_values_data(i)[0]; in getHamiltonianOperations()
309 auto orb = PsiT[0].non_zero_indices2_data(i)[0]; in getHamiltonianOperations()
356 hij.emplace_back(halfRotatedHij(type, &PsiT[nd], &PsiT[nd + skp])); in getHamiltonianOperations()
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H A DKPFactorizedHamiltonian.cpp84 assert(PsiT.size() % 2 == 0); in getHamiltonianOperations_shared()
86 int ndet = PsiT.size() / nspins; in getHamiltonianOperations_shared()
301 if (not get_nocc_per_kp(nmo_per_kp, PsiT[2 * i], nocc_per_kp[i]({0, nkpts}))) in getHamiltonianOperations_shared()
318 if (not get_nocc_per_kp(nmo_per_kp, PsiT[i], nocc_per_kp[i], npol == 2)) in getHamiltonianOperations_shared()
534 auto Psi = get_PsiK<SpMatrix>(nmo_per_kp, PsiT[nd], K, npol == 2); in getHamiltonianOperations_shared()
591 auto PsiQK = get_PsiK<SpMatrix>(nmo_per_kp, PsiT[nd], QK, npol == 2); in getHamiltonianOperations_shared()
815 assert(PsiT.size() % 2 == 0); in getHamiltonianOperations_batched()
817 int ndet = PsiT.size() / nspins; in getHamiltonianOperations_batched()
1063 if (not get_nocc_per_kp(nmo_per_kp, PsiT[i], nocc_per_kp[i], npol == 2)) in getHamiltonianOperations_batched()
1303 auto Psi = get_PsiK<SpMatrix>(nmo_per_kp, PsiT[nd], K, npol == 2); in getHamiltonianOperations_batched()
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H A DKPFactorizedHamiltonian.h79 std::vector<PsiT_Matrix>& PsiT,
114 std::vector<PsiT_Matrix>& PsiT,
124 std::vector<PsiT_Matrix>& PsiT,
H A DKPTHCHamiltonian.cpp34 std::vector<PsiT_Matrix>& PsiT, in getHamiltonianOperations() argument
57 assert(PsiT.size() % 2 == 0); in getHamiltonianOperations()
59 int ndet = PsiT.size() / nspins; in getHamiltonianOperations()
373 if (not get_nocc_per_kp(nmo_per_kp, PsiT[2 * i], nocc_per_kp[i]({0, nkpts}))) in getHamiltonianOperations()
390 if (not get_nocc_per_kp(nmo_per_kp, PsiT[i], nocc_per_kp[i])) in getHamiltonianOperations()
465 auto Psi = get_PsiK<boost::multi::array<ComplexType, 2>>(nmo_per_kp, PsiT[nd], Q); in getHamiltonianOperations()
477 auto Psi = get_PsiK<boost::multi::array<ComplexType, 2>>(nmo_per_kp, PsiT[2 * nd], Q); in getHamiltonianOperations()
486 Psi = get_PsiK<boost::multi::array<ComplexType, 2>>(nmo_per_kp, PsiT[2 * nd + 1], Q); in getHamiltonianOperations()
500 auto Psi = get_PsiK<boost::multi::array<ComplexType, 2>>(nmo_per_kp, PsiT[nd], Q); in getHamiltonianOperations()
552 auto Psi = get_PsiK<boost::multi::array<SPComplexType, 2>>(nmo_per_kp, PsiT[0], K); in getHamiltonianOperations()
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H A DTHCHamiltonian.h69 std::vector<PsiT_Matrix>& PsiT,
H A DKPTHCHamiltonian.h62 std::vector<PsiT_Matrix>& PsiT,
H A DRealDenseHamiltonian.h68 std::vector<PsiT_Matrix>& PsiT,
H A DRealDenseHamiltonian_v2.h80 std::vector<PsiT_Matrix>& PsiT,
H A DFactorizedSparseHamiltonian.h125 std::vector<PsiT_Matrix>& PsiT,
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/
H A DHamOpsIO.hpp42 std::vector<PsiT_Matrix>& PsiT, in loadHamOps() argument
94 …return HamiltonianOperations(loadTHCOps(dump, type, NMO, NAEA, NAEB, PsiT, TGprop, TGwfn, cutvn, c… in loadHamOps()
97 …loadSparseTensor<ValueType, ValueType>(dump, type, NMO, NAEA, NAEB, PsiT, TGprop, TGwfn, cutvn, cu… in loadHamOps()
100 …loadSparseTensor<ValueType, ComplexType>(dump, type, NMO, NAEA, NAEB, PsiT, TGprop, TGwfn, cutvn, … in loadHamOps()
103 …loadSparseTensor<ComplexType, ValueType>(dump, type, NMO, NAEA, NAEB, PsiT, TGprop, TGwfn, cutvn, … in loadHamOps()
106 …loadSparseTensor<ComplexType, ComplexType>(dump, type, NMO, NAEA, NAEB, PsiT, TGprop, TGwfn, cutvn… in loadHamOps()
H A DTHCOpsIO.hpp51 std::vector<PsiT_Matrix>& PsiT, in loadTHCOps() argument
63 assert(PsiT.size() % 2 == 0); in loadTHCOps()
64 int ndet = ((type != COLLINEAR) ? (PsiT.size()) : (PsiT.size() / 2)); in loadTHCOps()
244 ma::Matrix2MA('T', PsiT[2 * i], A); in loadTHCOps()
247 ma::Matrix2MA('T', PsiT[2 * i + 1], B); in loadTHCOps()
254 boost::multi::array<SPComplexType, 2> A({PsiT[0].size(1), PsiT[0].size(0)}); in loadTHCOps()
257 ma::Matrix2MA('T', PsiT[i], A); in loadTHCOps()
273 check_wavefunction_consistency(type, &PsiT[nd], &PsiT[nd + skp], NMO, NAEA, NAEB); in loadTHCOps()
274 auto hij_(rotateHij(type, &PsiT[nd], &PsiT[nd + skp], H1)); in loadTHCOps()
H A DSparseTensorIO.hpp40 std::vector<PsiT_Matrix>& PsiT, in loadSparseTensor() argument
59 int ndet = (type == COLLINEAR ? PsiT.size() / 2 : PsiT.size()); in loadSparseTensor()
187 check_wavefunction_consistency(type, &PsiT[nd], &PsiT[nd + skp], NMO, NAEA, NAEB); in loadSparseTensor()
188 hij.emplace_back(rotateHij(type, &PsiT[nd], &PsiT[nd + skp], H1)); in loadSparseTensor()
208 auto PsiTsp(csr::shm::CSRvector_to_single_precision<PsiT_Matrix_t<SPComplexType>>(PsiT)); in loadSparseTensor()
210 auto& PsiTsp(PsiT); in loadSparseTensor()
H A DKP3IndexFactorizationIO.hpp38 std::vector<PsiT_Matrix>& PsiT, in loadKP3IndexFactorization() argument
60 int ndet = (type == COLLINEAR ? PsiT.size() / 2 : PsiT.size()); in loadKP3IndexFactorization()
63 assert(PsiT.size() % 2 == 0); in loadKP3IndexFactorization()
270 if (not get_nocc_per_kp(nmo_per_kp, PsiT[2 * i], nocc_per_kp[i]({0, nkpts}))) in loadKP3IndexFactorization()
276 if (not get_nocc_per_kp(nmo_per_kp, PsiT[2 * i + 1], nocc_per_kp[i]({nkpts, 2 * nkpts}))) in loadKP3IndexFactorization()
287 if (not get_nocc_per_kp(nmo_per_kp, PsiT[i], nocc_per_kp[i])) in loadKP3IndexFactorization()
363 … auto Psi = get_PsiK<boost::multi::array<ComplexType, 2>>(nmo_per_kp, PsiT[2 * nd], K); in loadKP3IndexFactorization()
369 … auto Psi = get_PsiK<boost::multi::array<ComplexType, 2>>(nmo_per_kp, PsiT[2 * nd + 1], K); in loadKP3IndexFactorization()
378 auto Psi = get_PsiK<boost::multi::array<ComplexType, 2>>(nmo_per_kp, PsiT[nd], K); in loadKP3IndexFactorization()
388 … auto Psi = get_PsiK<boost::multi::array<SPComplexType, 2>>(nmo_per_kp, PsiT[2 * nd], K); in loadKP3IndexFactorization()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Utilities/
H A Dkp_utilities.hpp29 int N = PsiT.size(0); in get_nocc_per_kp()
30 int M = PsiT.size(1); in get_nocc_per_kp()
43 auto nt = PsiT.num_non_zero_elements(i); in get_nocc_per_kp()
49 auto col = PsiT.non_zero_indices2_data(i); in get_nocc_per_kp()
81 int N = PsiT.size(0);
82 int M = PsiT.size(1);
94 auto nt = PsiT.num_non_zero_elements(i);
97 auto col = PsiT.non_zero_indices2_data(i);
122 auto nt = PsiT.num_non_zero_elements(i);
123 auto col = PsiT.non_zero_indices2_data(i);
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H A DreadWfn.h33 std::vector<PsiT_Matrix>& PsiT,
43 std::vector<PsiT_Matrix>& PsiT);
54 std::vector<PsiT_Matrix>& PsiT,
H A DreadWfn.cpp278 std::vector<PsiT_Matrix>& PsiT, in read_general_wavefunction() argument
340 PsiT.reserve((walker_type != COLLINEAR) ? ndets : 2 * ndets); in read_general_wavefunction()
361 PsiT.emplace_back( in read_general_wavefunction()
399 PsiT.emplace_back( in read_general_wavefunction()
441 std::vector<PsiT_Matrix>& PsiT) in read_ph_wavefunction() argument
522 PsiT.reserve((wfn_type != 1) ? 1 : 2); in read_ph_wavefunction()
533 …PsiT.emplace_back(csr::shm::construct_csr_matrix_single_input<PsiT_Matrix>(OrbMat, 1e-8, 'H', comm… in read_ph_wavefunction()
708 std::vector<PsiT_Matrix>& PsiT, in read_ph_wavefunction_hdf() argument
759 PsiT.reserve((wfn_type != 1) ? 1 : 2); in read_ph_wavefunction_hdf()
766 PsiT.emplace_back(csr_hdf5::HDF2CSR<PsiT_Matrix, Alloc>(dump, comm)); in read_ph_wavefunction_hdf()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/tests/
H A Dtest_hamiltonian_operations.cpp126 std::vector<PsiT_Matrix> PsiT; in ham_ops_basic_serial() local
127 PsiT.reserve(2); in ham_ops_basic_serial()
129 …PsiT.emplace_back(csr_hdf5::HDF2CSR<PsiT_Matrix, shared_allocator<ComplexType>>(dump, gTG.Node())); in ham_ops_basic_serial()
134 …PsiT.emplace_back(csr_hdf5::HDF2CSR<PsiT_Matrix, shared_allocator<ComplexType>>(dump, gTG.Node())); in ham_ops_basic_serial()
164 auto HOps(ham.getHamiltonianOperations(false, false, WTYPE, PsiT, 1e-6, 1e-6, TG, TG, dummy)); in ham_ops_basic_serial()
175 std::vector<devcsr_Matrix> devPsiT(move_vector<devcsr_Matrix>(std::move(PsiT))); in ham_ops_basic_serial()
/dports/science/chrono/chrono-7.0.1/data/testing/gpu/
H A Dpyramid_checkpoint.dat31 PsiT: 32
/dports/chinese/dictd-database/dict-zh-1.6/
H A Dpydict.index125772 pressrun PsiT T