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Searched refs:NAEB (Results 1 – 25 of 52) sorted by relevance

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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Hamiltonians/
H A DrotateHamiltonian.hpp110 int NAEB = Beta->size(0); in rotateHij() local
147 int NAEB = NAEA; in rotateHijkl() local
149 NAEB = Beta->size(0); in rotateHijkl()
707 int NAEB = NAEA; in rotateHijkl_single_node() local
709 NAEB = Beta->size(0); in rotateHijkl_single_node()
851 …t::multi::array_ref<SPComplexType, 2> Ta(to_address(Ta_shmbuff.origin()), {nk * NAEB, NAEB * NMO}); in rotateHijkl_single_node()
854 SpQk[{size_t(NAEA * NMO + k0 * NAEB), std::size_t(NAEA * NMO + kN * NAEB)}], in rotateHijkl_single_node()
859 Qk.sliced(NAEA * NMO + k0 * NAEB, NAEA * NMO + kN * NAEB), in rotateHijkl_single_node()
931 …t::multi::array_ref<SPComplexType, 2> Ta(to_address(Ta_shmbuff.origin()), {nk * NAEB, NAEB * NMO}); in rotateHijkl_single_node()
934 SpQk[{size_t(NAEA * NMO + k0 * NAEB), std::size_t(NAEA * NMO + kN * NAEB)}], in rotateHijkl_single_node()
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H A DrotateHamiltonian_Helper2.hpp47 int NAEB, in count_Qk_x_Rl() argument
163 for (int a = 0; a < NAEB; a++, ka++) in count_Qk_x_Rl()
167 int b = lb % NAEB; in count_Qk_x_Rl()
170 int l = lb / NAEB + l0; in count_Qk_x_Rl()
171 int la = (l - l0) * NAEB + a; in count_Qk_x_Rl()
172 int kb = (k - k0) * NAEB + b; in count_Qk_x_Rl()
206 int NAEB, in Qk_x_Rl() argument
317 for (int b = 0; b < NAEB; b++) in Qk_x_Rl()
321 int lb = (l - l0) * NAEB + b; in Qk_x_Rl()
343 for (int b = a; b < NAEB; b++) in Qk_x_Rl()
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H A DFactorizedSparseHamiltonian.cpp35 check_wavefunction_consistency(type, Alpha, Beta, NMO, NAEA, NAEB); in halfRotatedHij()
155 check_wavefunction_consistency(type, Alpha, Beta, NMO, NAEA, NAEB); in halfRotatedHijkl()
321 …writeSparseTensor(dump, type, NMO, NAEA, NAEB, TGprop, TGwfn, H1, V2, Spvn, vn0, E0, global_ncvecs… in getHamiltonianOperations()
341 …writeSparseTensor(dump, type, NMO, NAEA, NAEB, TGprop, TGwfn, H1, V2, Spvn, vn0, E0, global_ncvecs… in getHamiltonianOperations()
388 …writeSparseTensor(dump, type, NMO, NAEA, NAEB, TGprop, TGwfn, H1, V2, Spvn, vn0, E0, global_ncvecs… in getHamiltonianOperations()
439 …writeSparseTensor(dump, type, NMO, NAEA, NAEB, TGprop, TGwfn, H1, V2, Spvn, vn0, E0, global_ncvecs… in getHamiltonianOperations()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Utilities/
H A DreadHeader.h24 int& NAEB, in readHeader() argument
89 if (NAEB < 0) in readHeader()
90 NAEB = atoi((++it)->c_str()); in readHeader()
208 if (NAEB < 0) in readHeader()
218 occup_beta.resize(NAEB); in readHeader()
226 if (NAEB < 0 || NAEA < 0 || NAEA != NAEB || NCA != NCB) in readHeader()
238 occup_beta.resize(NAEB); in readHeader()
269 if (NAEB < 0) in readHeader()
280 if (cnt != NCB + NAEB) in readHeader()
290 if (NAEB < 0 || NAEA < 0 || NAEA != NAEB || NCA != NCB) in readHeader()
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H A DreadWfn.cpp292 NEL += NAEB; in read_general_wavefunction()
398 read_mat(in, OrbMat(OrbMat.extension(0), {0, NAEB}), Cstyle, fullMOMat, NMO, NAEB); in read_general_wavefunction()
408 if (NAEB != 0) in read_general_wavefunction()
458 NEL += NAEB; in read_ph_wavefunction()
626 for (int i = 1; i <= NAEB; i++) in read_ph_wavefunction()
643 for (int i = 0; i < NAEB; i++) in read_ph_wavefunction()
717 NEL += NAEB; in read_ph_wavefunction_hdf()
871 for (int i = 1; i <= NAEB; i++) in build_ph_struct()
886 for (int i = 0; i < NAEB; i++) in build_ph_struct()
942 int NAEB, in getCommonInput() argument
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H A DreadWfn.h32 int NAEB,
42 int NAEB,
53 int NAEB,
63 int NAEB);
68 int NAEB,
84 int NAEB,
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Wavefunctions/tests/
H A Dtest_phmsd.cpp81 int NAEB; in test_read_phmsd() local
82 std::tie(NMO, NAEA, NAEB) = read_info_from_wfn(UTEST_WFN, "PHMSD"); in test_read_phmsd()
120 std::vector<int> configa(NAEA), configb(NAEB); in test_read_phmsd()
135 for (int i = 0; i < NAEB; i++) in test_read_phmsd()
199 int NAEB; in test_phmsd() local
200 std::tie(NMO, NAEA, NAEB) = read_info_from_wfn(UTEST_WFN, "PHMSD"); in test_phmsd()
259 getBasicWavefunction(buff, coeffs, NAEA + NAEB); in test_phmsd()
261 boost::multi::array_ref<int, 2> occs(buff.data(), {ndets, NAEA + NAEB}); in test_phmsd()
266 boost::multi::array<ComplexType, 2> TrialA({NAEB, NMO}), TrialB({NAEB, NMO}); in test_phmsd()
279 for (int i = 0; i < NAEB; i++) in test_phmsd()
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H A Dtest_wfn_factory.cpp82 int NAEB = file_data.NAEB; in wfn_fac() local
87 InfoMap.insert(std::pair<std::string, AFQMCInfo>("info0", AFQMCInfo{"info0", NMO, NAEA, NAEB})); in wfn_fac()
162 … wset.resize(nwalk, initial_guess[0], initial_guess[1](initial_guess.extension(1), {0, NAEB})); in wfn_fac()
420 int NAEB = file_data.NAEB; in wfn_fac_distributed() local
425 InfoMap.insert(std::pair<std::string, AFQMCInfo>("info0", AFQMCInfo{"info0", NMO, NAEA, NAEB})); in wfn_fac_distributed()
498 wset.resize(nwalk, initial_guess[0], initial_guess[1](initial_guess.extension(1), {0, NAEB})); in wfn_fac_distributed()
657 … wset2.resize(nwalk, initial_guess[0], initial_guess[1](initial_guess.extension(1), {0, NAEB})); in wfn_fac_distributed()
799 int NAEB=file_data.NAEB;
802 InfoMap.insert ( std::pair<std::string,AFQMCInfo>("info0",AFQMCInfo{"info0",NMO,NAEA,NAEB}) );
882 for(int j=0; j<NAEB; j++)
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Estimators/
H A DSlaterDetOperations.h46 ComplexMatrix S1(NAEB, NAEB);
69 …DenseMatrixOperators::product_AhB(NAEB, NAEB, NMO, one, A + NMO * NAEA, NAEA, B + NAEA * NMO, NAEA…
70 NAEB);
73 ovlp *= Invert(S1.data(), NAEB, NAEB, Cwork.data(), pivot.data());
85 DenseMatrixOperators::product(NMO, NAEB, NAEB, one, B + NAEA * NMO, NAEA, S1.data(), NAEB, zero,
89 …DenseMatrixOperators::product_ABh(NMO, NMO, NAEB, one, SS0.data() + NAEA * NMO, NAEA, A + NAEA * N…
108 ComplexMatrix S1(NAEB, NAEB);
130 …DenseMatrixOperators::product_AhB(NAEB, NAEB, NMO, one, A.data() + NMO * NAEA, NAEA, B.data() + NA…
131 zero, S1.data(), NAEB);
134 ovlp *= Invert(S1.data(), NAEB, NAEB, Cwork.data(), pivot.data());
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/
H A DHamOpsIO.hpp41 int NAEB, 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.hpp50 int NAEB, in loadTHCOps() argument
106 if (dims[2] != NAEB) in loadTHCOps()
177 size_t nel_ = ((type == CLOSED) ? NAEA : (NAEA + NAEB)); in loadTHCOps()
240 boost::multi::array<SPComplexType, 2> B({NMO, NAEB}); in loadTHCOps()
248 ma::product(H(Piu), B, cPua[i](cPua[i].extension(0), {NAEA, NAEA + NAEB})); in loadTHCOps()
249 ma::product(H(rotPiu), B, rotcPua[i](cPua[i].extension(0), {NAEA, NAEA + NAEB})); in loadTHCOps()
267 shmCMatrix hij({ndet, (NAEA + NAEB) * NMO}, shared_allocator<ComplexType>{TGwfn.Node()}); in loadTHCOps()
273 check_wavefunction_consistency(type, &PsiT[nd], &PsiT[nd + skp], NMO, NAEA, NAEB); in loadTHCOps()
280 …return THCOps(TGwfn.TG_local(), NMO, NAEA, NAEB, type, nmu0, rotnmu0, std::move(H1), std::move(hij… in loadTHCOps()
291 int NAEB, in writeTHCOps() argument
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H A DSparseTensorIO.hpp39 int NAEB, in loadSparseTensor() argument
92 if (dims[2] != NAEB) in loadSparseTensor()
187 check_wavefunction_consistency(type, &PsiT[nd], &PsiT[nd + skp], NMO, NAEA, NAEB); in loadSparseTensor()
246 int NAEB, in writeSparseTensor() argument
263 …dims{NMO, NAEA, NAEB, int(v2.size()), type, int(v2[0].size(0)), int(v2[0].size(1)), int(Spvn.size(… in writeSparseTensor()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Wavefunctions/
H A DWavefunctionFactory.cpp88 int NAEB = AFinfo.NAEB; in fromASCII() local
163 for (int k = 0; k < NAEB; k++) in fromASCII()
168 for (int k = 0; k < NAEB; k++) in fromASCII()
514 std::vector<int> betaC(NAEB); in fromASCII()
522 for (int i = 0; i < NAEB; i++) in fromASCII()
531 for (int a = 0; a < NAEB; a++) in fromASCII()
644 int NAEB = AFinfo.NAEB; in fromHDF5() local
702 if (NAEA != NAEB) in fromHDF5()
1060 for (int j = 0; j < NAEB; j++) in getInitialGuess()
1066 assert(NAEA == NAEB); in getInitialGuess()
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H A DExcitations.hpp69 …int, int> find_active_space(bool single_list, excitations const& abij, int NMO, int NAEA, int NAEB) in find_active_space() argument
77 for (int i = 0; i < NAEA + NAEB; i++, ++refc) in find_active_space()
298 NAEB(nb_),
300 reference(1, NAEA + NAEB, i_allocator_),
324 NAEB(other.NAEB), in ph_excitations()
545 assert(confg.size() >= NAEB); in get_beta_configuration()
546 std::copy_n(to_address(reference.values(0)) + NAEA, NAEB, confg.data()); in get_beta_configuration()
575 int NAEA, NAEB; member
H A DPHMSD.hpp114 … ((wlk != NONCOLLINEAR) ? (NAEA) : (NAEA + NAEB)))), in PHMSD()
142 local_QQ0inv1({OrbMats.back().size(0), NAEB}),
192 maxOccupExtendedMat = {a_, NAEB};
198 if (i_ >= NMO + NAEB || a_ < NMO + NAEB)
495 int ncol(NAEA + NAEB); //careful here, spins are stored contiguously in getReferencesForBackPropagation()
508 std::vector<int> Bc(NAEB); in getReferencesForBackPropagation()
515 boost::multi::array_ref<ComplexType, 2> B_(A_.origin() + A_.num_elements(), {NMO, NAEB}); in getReferencesForBackPropagation()
522 for (int a = 0; a < NAEB; ++a, ia++) in getReferencesForBackPropagation()
528 for (int a = 0; a < NAEB; ++a, ia++) in getReferencesForBackPropagation()
738 return (full) ? (arr{NMO, NMO}) : ((sp == Alpha) ? (arr{NAEA, NMO}) : (arr{NAEB, NMO})); in dm_dims_ref()
H A DWavefunctionFactory.h168 int NAEB,
176 …void getInitialGuess(hdf_archive& dump, std::string& name, int NMO, int NAEA, int NAEB, WALKER_TYP…
187 int NAEB,
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Hamiltonians/tests/
H A Dtest_hamiltonian_factory.cpp72 int NMO, NAEA, NAEB; in ham_factory() local
73 std::tie(NMO, NAEA, NAEB) = read_info_from_hdf(UTEST_HAMIL); in ham_factory()
74 REQUIRE(NAEA == NAEB); in ham_factory()
77 InfoMap.insert(std::pair<std::string, AFQMCInfo>("info0", AFQMCInfo{"info0", NMO, NAEA, NAEB})); in ham_factory()
109 int NMO, NAEA, NAEB; in ham_generation_timing() local
110 std::tie(NMO, NAEA, NAEB) = read_info_from_hdf("./afqmc_timing.h5"); in ham_generation_timing()
113 InfoMap.insert(std::pair<std::string, AFQMCInfo>("info0", AFQMCInfo{"info0", NMO, NAEA, NAEB})); in ham_generation_timing()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Walkers/
H A DWalkerIO.hpp210 int NAEB = Idata[6]; in restartFromHDF5() local
214 … << " " << NMO << " " << NAEA << " " << NAEB << " " << wset.getWalkerType() << std::endl; in restartFromHDF5()
242 PsiB.reextent({NMO, NAEB}); in restartFromHDF5()
326 int NMO, NAEA, NAEB = 0; in dumpToHDF5() local
332 NAEB = (*w.SlaterMatrix(Beta)).size(1) if (walker_type == NONCOLLINEAR) NMO /= 2; in dumpToHDF5()
342 Idata[6] = NAEB; in dumpToHDF5()
378 int NMO, NAEA, NAEB = 0; in dumpToHDF5() local
384 NAEB = (*w.SlaterMatrix(Beta)).size(1); in dumpToHDF5()
396 Idata[6] = NAEB; in dumpToHDF5()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Walkers/tests/
H A Dtest_sharedwset.cpp94 int NMO = 8, NAEA = 2, NAEB = 2, nwalkers = 10; in test_basic_walker_features() local
98 NAEB = 0; in test_basic_walker_features()
108 info.NAEB = NAEB; in test_basic_walker_features()
112 boost::multi::array<Type, 2> initB({M, NAEB}); in test_basic_walker_features()
115 for (int i = 0; i < NAEB; i++) in test_basic_walker_features()
397 int NMO = 8, NAEA = 2, NAEB = 2, nwalkers = 10; local
401 NAEB = 0;
411 info.NAEB = NAEB;
415 boost::multi::array<Type, 2> initB({M, NAEB});
418 for (int i = 0; i < NAEB; i++)
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/
H A Dconfig.h320 NAEB(-1), in AFQMCInfo()
334 NAEB(naeb_), in AFQMCInfo()
359 int NAEA, NAEB; member
383 NAEB = a.NAEB; in copyInfo()
395 …if (NMO_FULL < 1 || NAEA < 1 || NAEB < 1 || NCA < 0 || NCB < 0) //|| NETOT!= NCA+NCB+NAEA+NAEB ) /… in checkAFQMCInfoState()
406 << "NAEB: " << NAEB << "\n" in printAFQMCInfoState()
428 m_param.add(NAEB, "NAEB"); in parse()
444 NETOT = NCA + NCB + NAEA + NAEB; in parse()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/SlaterDeterminantOperations/
H A Drotate.hpp77 int NAEB = Alpha->size(0); in halfRotateCholeskyMatrix() local
80 NAEB = Beta->size(0); in halfRotateCholeskyMatrix()
244 for (int a = 0; a < NAEB; a++, cnt++) in halfRotateCholeskyMatrix()
300 int NAEB = Alpha->size(0); in halfRotateCholeskyMatrixForBias() local
303 NAEB = Beta->size(0); in halfRotateCholeskyMatrixForBias()
314 Qdim += NAEB * NMO; in halfRotateCholeskyMatrixForBias()
316 Qdim = 2 * NMO * (NAEA + NAEB); in halfRotateCholeskyMatrixForBias()
353 for (int a = 0; a < NAEB; a++) in halfRotateCholeskyMatrixForBias()
410 for (int a = 0; a < NAEB; a++) in halfRotateCholeskyMatrixForBias()
475 int NAEB = 0; in halfRotateCholeskyMatrix() local
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/tests/
H A Dtest_hamiltonian_operations.cpp81 int NAEB = file_data.NAEB; in ham_ops_basic_serial() local
84 InfoMap.insert(std::pair<std::string, AFQMCInfo>("info0", AFQMCInfo{"info0", NMO, NAEA, NAEB})); in ham_ops_basic_serial()
118 int NEL = (WTYPE == CLOSED) ? NAEA : (NAEA + NAEB); in ham_ops_basic_serial()
155 for (int j = 0; j < NAEB; j++) in ham_ops_basic_serial()
181 Ovlp *= SDet.MixedDensityMatrix(devPsiT[1], devOrbMat[1](devOrbMat.extension(1), {0, NAEB}), in ham_ops_basic_serial()
182 G.sliced(NAEA, NAEA + NAEB), 0.0, true); in ham_ops_basic_serial()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Estimators/tests/
H A Dtest_estimators.cpp72 int NMO, NAEA, NAEB; in reduced_density_matrix() local
73 std::tie(NMO, NAEA, NAEB) = read_info_from_hdf(UTEST_HAMIL); in reduced_density_matrix()
76 InfoMap.insert(std::pair<std::string, AFQMCInfo>("info0", AFQMCInfo{"info0", NMO, NAEA, NAEB})); in reduced_density_matrix()
233 REQUIRE(trace.real() == Approx(NAEA + NAEB)); in reduced_density_matrix()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Propagators/tests/
H A Dtest_propagator_factory.cpp75 int NMO, NAEA, NAEB; in propg_fac_shared() local
76 std::tie(NMO, NAEA, NAEB) = read_info_from_hdf(UTEST_HAMIL); in propg_fac_shared()
81 InfoMap.insert(std::pair<std::string, AFQMCInfo>("info0", AFQMCInfo{"info0", NMO, NAEA, NAEB})); in propg_fac_shared()
249 int NMO, NAEA, NAEB; in propg_fac_distributed() local
250 std::tie(NMO, NAEA, NAEB) = read_info_from_hdf(UTEST_HAMIL); in propg_fac_distributed()
255 InfoMap.insert(std::pair<std::string, AFQMCInfo>("info0", AFQMCInfo{"info0", NMO, NAEA, NAEB})); in propg_fac_distributed()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Drivers/
H A DDriverFactory.cpp79 int NAEB = AFinfo.NAEB; in executeAFQMCDriver() local
244 wset.resize(nWalkers, initial_guess[0], initial_guess[1]({0, NMO}, {0, NAEB})); in executeAFQMCDriver()

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