/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Hamiltonians/ |
H A D | rotateHamiltonian.hpp | 110 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() [all …]
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H A D | rotateHamiltonian_Helper2.hpp | 47 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() [all …]
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H A D | FactorizedSparseHamiltonian.cpp | 35 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Utilities/ |
H A D | readHeader.h | 24 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() [all …]
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H A D | readWfn.cpp | 292 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 [all …]
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H A D | readWfn.h | 32 int NAEB, 42 int NAEB, 53 int NAEB, 63 int NAEB); 68 int NAEB, 84 int NAEB,
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Wavefunctions/tests/ |
H A D | test_phmsd.cpp | 81 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() [all …]
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H A D | test_wfn_factory.cpp | 82 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++) [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Estimators/ |
H A D | SlaterDetOperations.h | 46 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()); [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/ |
H A D | HamOpsIO.hpp | 41 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()
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H A D | THCOpsIO.hpp | 50 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 [all …]
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H A D | SparseTensorIO.hpp | 39 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Wavefunctions/ |
H A D | WavefunctionFactory.cpp | 88 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() [all …]
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H A D | Excitations.hpp | 69 …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
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H A D | PHMSD.hpp | 114 … ((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()
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H A D | WavefunctionFactory.h | 168 int NAEB, 176 …void getInitialGuess(hdf_archive& dump, std::string& name, int NMO, int NAEA, int NAEB, WALKER_TYP… 187 int NAEB,
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Hamiltonians/tests/ |
H A D | test_hamiltonian_factory.cpp | 72 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Walkers/ |
H A D | WalkerIO.hpp | 210 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Walkers/tests/ |
H A D | test_sharedwset.cpp | 94 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++)
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/ |
H A D | config.h | 320 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/SlaterDeterminantOperations/ |
H A D | rotate.hpp | 77 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 [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/tests/ |
H A D | test_hamiltonian_operations.cpp | 81 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Estimators/tests/ |
H A D | test_estimators.cpp | 72 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Propagators/tests/ |
H A D | test_propagator_factory.cpp | 75 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Drivers/ |
H A D | DriverFactory.cpp | 79 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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