diff --git a/export/lib/basis/sap_grasp_large.g94 b/export/lib/basis/sap_grasp_large.g94 index 5dcd0c55e..88ebdf5be 100644 --- a/export/lib/basis/sap_grasp_large.g94 +++ b/export/lib/basis/sap_grasp_large.g94 @@ -1,2525 +1,2554 @@ -! This basis set was reported in the following publication: -! Lehtola, S.; Visscher, L.; Engel, E. -! Efficient Implementation of the Superposition of Atomic -! Potentials Initial Guess for Electronic Structure -! Calculations in Gaussian Basis Sets. -! The Journal of Chemical Physics 2020, 152, 144105. -! https://doi.org/10.1063/5.0004046 -! +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 0.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: sap_grasp_large +! Description: sap_grasp_large +! Role: guess +! Version: 1 (Data from S. 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This basis set was reported in the following publication: -! Lehtola, S.; Visscher, L.; Engel, E. -! Efficient Implementation of the Superposition of Atomic -! Potentials Initial Guess for Electronic Structure -! Calculations in Gaussian Basis Sets. -! The Journal of Chemical Physics 2020, 152, 144105. -! https://doi.org/10.1063/5.0004046 -! +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 0.12 +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: sap_helfem_large +! Description: sap_helfem_large +! Role: guess +! Version: 1 (Data from S. 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+223,13 @@ int main(int argc, char* argv[]) { // filename (.xyz) from the command line const auto filename = (argc > 1) ? argv[1] : "h2o.xyz"; const auto basisname = (argc > 2) ? argv[2] : "aug-cc-pVDZ"; + // guess type: "soad" (default) or "sap" + const std::string guess_type = (argc > 3) ? argv[3] : "soad"; bool do_density_fitting = false; double cholesky_threshold = 1e-4; #ifdef HAVE_DENSITY_FITTING - do_density_fitting = (argc > 3); - const std::string dfbasisname = do_density_fitting ? argv[3] : ""; + do_density_fitting = (argc > 4); + const std::string dfbasisname = do_density_fitting ? argv[4] : ""; // if autoDF use e.g. -> autodf(1e-6) as command line argument if (dfbasisname.rfind("autodf", 0) == 0) { @@ -339,7 +342,6 @@ int main(int argc, char* argv[]) { auto V = compute_1body_ints( obs, libint2::make_point_charges(atoms))[0]; Matrix H = T + V; - T.resize(0, 0); V.resize(0, 0); // compute orthogonalizer X such that X.transpose() . S . X = I @@ -362,40 +364,51 @@ int main(int argc, char* argv[]) { Matrix C; Matrix C_occ; Matrix evals; - { // use SOAD as the guess density + { // compute initial guess density const auto tstart = std::chrono::high_resolution_clock::now(); - auto D_minbs = - libint2::compute_soad(atoms); // compute guess in minimal basis - BasisSet minbs("STO-3G", atoms); - if (minbs == obs) - D = D_minbs; - else { // if basis != minimal basis, map non-representable SOAD guess - // into the AO basis - // by diagonalizing a Fock matrix - std::cout << "projecting SOAD into AO basis ... "; - auto F = H; - F += compute_2body_fock_general( - obs, D_minbs, minbs, true /* SOAD_D_is_shelldiagonal */, - std::numeric_limits::epsilon() // this is cheap, no reason - // to be cheaper - ); - - // solve F C = e S C by (conditioned) transformation to F' C' = e C', - // where - // F' = X.transpose() . F . X; the original C is obtained as C = X . C' + if (guess_type == "sap") { + // SAP guess: F_guess = T + V_sap + std::cout << "computing SAP guess ... "; + auto V_sap = compute_sap_matrix(obs, atoms); + auto F = T + V_sap; + Eigen::SelfAdjointEigenSolver eig_solver(X.transpose() * F * X); C = X * eig_solver.eigenvectors(); - - // compute density, D = C(occ) . C(occ)T C_occ = C.leftCols(ndocc); D = C_occ * C_occ.transpose(); const auto tstop = std::chrono::high_resolution_clock::now(); const std::chrono::duration time_elapsed = tstop - tstart; std::cout << "done (" << time_elapsed.count() << " s)" << std::endl; + } else { + // SOAD guess (default) + auto D_minbs = + libint2::compute_soad(atoms); // compute guess in minimal basis + BasisSet minbs("STO-3G", atoms); + if (minbs == obs) + D = D_minbs; + else { // if basis != minimal basis, map non-representable SOAD guess + // into the AO basis by diagonalizing a Fock matrix + std::cout << "projecting SOAD into AO basis ... "; + auto F = H; + F += compute_2body_fock_general( + obs, D_minbs, minbs, true /* SOAD_D_is_shelldiagonal */, + std::numeric_limits::epsilon()); + + Eigen::SelfAdjointEigenSolver eig_solver(X.transpose() * F * + X); + C = X * eig_solver.eigenvectors(); + C_occ = C.leftCols(ndocc); + D = C_occ * C_occ.transpose(); + + const auto tstop = std::chrono::high_resolution_clock::now(); + const std::chrono::duration time_elapsed = tstop - tstart; + std::cout << "done (" << time_elapsed.count() << " s)" << std::endl; + } } } + T.resize(0, 0); // free kinetic energy matrix // pre-compute data for Schwarz bounds auto K = compute_schwarz_ints<>(obs); @@ -919,6 +932,40 @@ std::vector read_geometry(const std::string& filename) { // matrix // in minimal basis; occupies subshells by smearing electrons evenly over the // orbitals +Matrix compute_sap_matrix(const BasisSet& obs, const std::vector& atoms) { + // Load SAP + point nuclear data per center + auto q_gau_data = libint2::make_q_gau_data(libint2::NuclearModel::PointCharge, + atoms, "sap_helfem_large"); + + auto point_charges = libint2::make_point_charges(atoms); + const auto n = libint2::nbf(obs); + const auto nshells = obs.size(); + auto shell2bf = obs.shell2bf(); + size_t gau_max_nprim = 0; + for (const auto& ptr : q_gau_data) + if (ptr) gau_max_nprim = std::max(gau_max_nprim, ptr->size()); + const auto max_nprim = std::max(obs.max_nprim(), gau_max_nprim); + + libint2::Engine engine(Operator::q_gau, max_nprim, obs.max_l()); + engine.set_params(std::make_tuple(q_gau_data, point_charges)); + const auto& buf = engine.results(); + + Matrix V_sap = Matrix::Zero(n, n); + for (size_t s1 = 0; s1 < nshells; ++s1) { + auto bf1 = shell2bf[s1]; + auto n1 = obs[s1].size(); + for (size_t s2 = 0; s2 <= s1; ++s2) { + auto bf2 = shell2bf[s2]; + auto n2 = obs[s2].size(); + engine.compute(obs[s1], obs[s2]); + Eigen::Map buf_mat(buf[0], n1, n2); + V_sap.block(bf1, bf2, n1, n2) = buf_mat; + if (s1 != s2) V_sap.block(bf2, bf1, n2, n1) = buf_mat.transpose(); + } + } + return V_sap; +} + Matrix compute_soad(const std::vector& atoms) { // compute number of atomic orbitals size_t nao = 0; diff --git a/export/tests/unit/test-1body.cc b/export/tests/unit/test-1body.cc index 57c65f428..32c6c67be 100644 --- a/export/tests/unit/test-1body.cc +++ b/export/tests/unit/test-1body.cc @@ -244,6 +244,457 @@ TEST_CASE_METHOD(libint2::unit::DefaultFixture, "W correctness", #endif // LIBINT2_SUPPORT_ONEBODY } +// Helper: max number of primitives across all centers in q_gau data. +static size_t max_nprim(const libint2::GaussianPotentialCentersData& data) { + size_t result = 0; + for (const auto& ptr : data) + if (ptr) result = std::max(result, ptr->size()); + return result; +} + +// Helper: compute lower-triangle (packed) 1-body matrix for a nuclear-type +// operator using the given engine. Returns n*(n+1)/2 elements. +static std::vector compute_nuclear_ltri(Engine& engine, + const BasisSet& obs) { + const auto n = libint2::nbf(obs); + const auto nshells = obs.size(); + auto shell2bf = obs.shell2bf(); + const auto& buf = engine.results(); + const auto ntri = n * (n + 1) / 2; + std::vector V(ntri, 0.0); + for (size_t s1 = 0; s1 < nshells; ++s1) { + auto bf1 = shell2bf[s1]; + auto n1 = obs[s1].size(); + for (size_t s2 = 0; s2 <= s1; ++s2) { + auto bf2 = shell2bf[s2]; + auto n2 = obs[s2].size(); + engine.compute(obs[s1], obs[s2]); + for (size_t i = 0; i < n1; ++i) + for (size_t j = 0; j < n2; ++j) { + const auto ii = bf1 + i; + const auto jj = bf2 + j; + if (ii >= jj) V[ii * (ii + 1) / 2 + jj] = buf[0][i * n2 + j]; + } + } + } + return V; +} + +// Helper: compare two lower-triangle vectors element-wise. +static void compare_ltri(const std::vector& V, + const std::vector& V_ref, size_t n, double eps, + const std::string& label) { + REQUIRE(V.size() == V_ref.size()); + for (size_t i = 0; i < n; ++i) { + for (size_t j = 0; j <= i; ++j) { + const auto idx = i * (i + 1) / 2 + j; + INFO(label << "(" << i << "," << j << ") = " << V[idx] + << " ref = " << V_ref[idx]); + if (std::abs(V_ref[idx]) > 1e-12) { + REQUIRE(V[idx] == Approx(V_ref[idx]).epsilon(eps)); + } else { + REQUIRE(std::abs(V[idx]) < std::max(eps, 1e-14)); + } + } + } +} + +TEST_CASE_METHOD(libint2::unit::DefaultFixture, + "q_gau point nuclear matches Operator::nuclear", + "[engine][1-body]") { +#if defined(LIBINT2_SUPPORT_ONEBODY) + BasisSet obs("sto-3g", atoms); + auto point_charges = make_point_charges(atoms); + const auto n = libint2::nbf(obs); + + // Reference: Operator::nuclear + Engine nuc_engine(Operator::nuclear, obs.max_nprim(), obs.max_l()); + nuc_engine.set_params(point_charges); + auto V_nuc = compute_nuclear_ltri(nuc_engine, obs); + + // q_gau with point nuclear model + auto q_gau_data = + libint2::make_q_gau_data(libint2::NuclearModel::PointCharge, atoms); + Engine q_engine(Operator::q_gau, + std::max(obs.max_nprim(), max_nprim(q_gau_data)), + obs.max_l()); + q_engine.set_params(std::make_tuple(q_gau_data, point_charges)); + auto V_qgau = compute_nuclear_ltri(q_engine, obs); + + compare_ltri(V_qgau, V_nuc, n, 1e-14, "q_gau_pt"); +#endif +} + +TEST_CASE_METHOD(libint2::unit::DefaultFixture, + "q_gau erf matches Operator::erf_nuclear", + "[engine][1-body]") { +#if defined(LIBINT2_SUPPORT_ONEBODY) + BasisSet obs("sto-3g", atoms); + auto point_charges = make_point_charges(atoms); + const auto n = libint2::nbf(obs); + const double omega = 0.5; + + // Reference: Operator::erf_nuclear + Engine erf_engine(Operator::erf_nuclear, obs.max_nprim(), obs.max_l()); + erf_engine.set_params(std::make_tuple(omega, point_charges)); + auto V_erf = compute_nuclear_ltri(erf_engine, obs); + + // q_gau with erf model + auto q_gau_data = libint2::make_q_gau_data_erf(omega, atoms); + Engine q_engine(Operator::q_gau, + std::max(obs.max_nprim(), max_nprim(q_gau_data)), + obs.max_l()); + q_engine.set_params(std::make_tuple(q_gau_data, point_charges)); + auto V_qgau = compute_nuclear_ltri(q_engine, obs); + + compare_ltri(V_qgau, V_erf, n, 1e-14, "q_gau_erf"); +#endif +} + +TEST_CASE_METHOD(libint2::unit::DefaultFixture, + "q_gau erfc matches Operator::erfc_nuclear", + "[engine][1-body]") { +#if defined(LIBINT2_SUPPORT_ONEBODY) + BasisSet obs("sto-3g", atoms); + auto point_charges = make_point_charges(atoms); + const auto n = libint2::nbf(obs); + const double omega = 0.5; + + // Reference: Operator::erfc_nuclear + Engine erfc_engine(Operator::erfc_nuclear, obs.max_nprim(), obs.max_l()); + erfc_engine.set_params(std::make_tuple(omega, point_charges)); + auto V_erfc = compute_nuclear_ltri(erfc_engine, obs); + + // q_gau with erfc model + auto q_gau_data = libint2::make_q_gau_data_erfc(omega, atoms); + Engine q_engine(Operator::q_gau, + std::max(obs.max_nprim(), max_nprim(q_gau_data)), + obs.max_l()); + q_engine.set_params(std::make_tuple(q_gau_data, point_charges)); + auto V_qgau = compute_nuclear_ltri(q_engine, obs); + + compare_ltri(V_qgau, V_erfc, n, 1e-14, "q_gau_erfc"); +#endif +} + +TEST_CASE_METHOD(libint2::unit::DefaultFixture, + "q_gau erfx matches Operator::erfx_nuclear", + "[engine][1-body]") { +#if defined(LIBINT2_SUPPORT_ONEBODY) + BasisSet obs("sto-3g", atoms); + auto point_charges = make_point_charges(atoms); + const auto n = libint2::nbf(obs); + const double omega = 0.5, lambda = 0.3, sigma = 0.7; + + // Reference: Operator::erfx_nuclear + Engine erfx_engine(Operator::erfx_nuclear, obs.max_nprim(), obs.max_l()); + erfx_engine.set_params(std::make_tuple( + std::array{omega, lambda, sigma}, point_charges)); + auto V_erfx = compute_nuclear_ltri(erfx_engine, obs); + + // q_gau with erfx model + auto q_gau_data = libint2::make_q_gau_data_erfx(omega, lambda, sigma, atoms); + Engine q_engine(Operator::q_gau, + std::max(obs.max_nprim(), max_nprim(q_gau_data)), + obs.max_l()); + q_engine.set_params(std::make_tuple(q_gau_data, point_charges)); + auto V_qgau = compute_nuclear_ltri(q_engine, obs); + + compare_ltri(V_qgau, V_erfx, n, 1e-14, "q_gau_erfx"); +#endif +} + +TEST_CASE_METHOD(libint2::unit::DefaultFixture, + "q_gau Gaussian nuclear matches per-center erf_nuclear", + "[engine][1-body]") { +#if defined(LIBINT2_SUPPORT_ONEBODY) + // Gaussian nuclear model: V(r) = -(eZ/r)*erf(sqrt(xi)*r) + // equivalent to erf_nuclear with omega = sqrt(xi(Z)) per center. + // For a heteronuclear system, build reference by accumulating per-center + // erf_nuclear contributions, each with omega = sqrt(xi(Z_i)). + BasisSet obs("sto-3g", atoms); + auto point_charges = make_point_charges(atoms); + const auto n = libint2::nbf(obs); + const auto ntri = n * (n + 1) / 2; + + // Reference: accumulate per-center erf_nuclear with omega = sqrt(xi(Z)) + std::vector V_ref(ntri, 0.0); + for (size_t a = 0; a < atoms.size(); ++a) { + const int Z = atoms[a].atomic_number; + if (Z == 0) continue; + const double xi = libint2::chemistry::gaussian_nuclear_exponent(Z); + const double omega = std::sqrt(xi); + // single-center point charge + std::vector>> single_charge = { + point_charges[a]}; + Engine erf_engine(Operator::erf_nuclear, obs.max_nprim(), obs.max_l()); + erf_engine.set_params(std::make_tuple(omega, single_charge)); + auto V_center = compute_nuclear_ltri(erf_engine, obs); + for (size_t k = 0; k < ntri; ++k) V_ref[k] += V_center[k]; + } + + // q_gau with Gaussian nuclear model + auto q_gau_data = + libint2::make_q_gau_data(libint2::NuclearModel::GaussianCharge, atoms); + Engine q_engine(Operator::q_gau, + std::max(obs.max_nprim(), max_nprim(q_gau_data)), + obs.max_l()); + q_engine.set_params(std::make_tuple(q_gau_data, point_charges)); + auto V_qgau = compute_nuclear_ltri(q_engine, obs); + + compare_ltri(V_qgau, V_ref, n, 1e-14, "q_gau_finite_nuc"); +#endif +} + +TEST_CASE_METHOD(libint2::unit::DefaultFixture, "q_gau SAP correctness", + "[engine][1-body]") { +#if defined(LIBINT2_SUPPORT_ONEBODY) + // atoms from fixture: O(0,0,0), O(0,0,2), H(0,-1,-1), H(0,1,3) in Bohr + BasisSet obs("sto-3g", atoms); + auto point_charges = make_point_charges(atoms); + const auto n = libint2::nbf(obs); + + auto q_gau_data = libint2::make_q_gau_data(libint2::NuclearModel::PointCharge, + atoms, "sap_helfem_large"); + Engine q_engine(Operator::q_gau, + std::max(obs.max_nprim(), max_nprim(q_gau_data)), + obs.max_l()); + q_engine.set_params(std::make_tuple(q_gau_data, point_charges)); + auto V_sap = compute_nuclear_ltri(q_engine, obs); + + // clang-format off + // Reference SAP lower triangle (packed, 78 elements for 12x12 matrix). + // See source directory for reference generation details. + const double V_sap_ref[] = { + -48.161626712664187, + -4.7836856246433701, -3.5844048783736095, + 0, 0, -3.3343483508728493, + 0.012917426701848284, 0.13411995427355725, 0, -3.4287357703538213, + -0.010967831892154056, -0.23517850034936605, 0, -0.096970266316132495, + -3.7771303420092082, + -2.0033821099010749e-06, -0.77175616234890021, 0, + -0.00034296744926888052, -1.2810294579879118, -48.161626712664173, + -0.77175616234890032, -1.2542321767214553, 0, 0.0063225004608634238, + -1.378150375719013, -4.7836856246433701, -3.5844048783736095, + 0, 0, -0.48800756489751196, 0, 0, 0, 0, -3.3343483508728493, + 0.00034296744926888063, -0.0063225004608634264, 0, + -0.49670368376476004, -0.02113524909099768, -0.012917426701848284, + -0.13411995427355725, 0, -3.4287357703538213, + 1.2810294579879122, 1.3781503757190121, 0, -0.021135249090997673, + 1.1856000889763396, 0.010967831892154431, 0.23517850034936605, 0, + -0.096970266316132495, -3.7771303420092082, + -1.8612853433654166, -1.7121869000279206, 0, 0.79173492433793191, + 0.66883426856379913, -0.21984583270685026, -0.40830320535018161, 0, + 0.076419612610196419, 0.43074554813761501, -1.8237300358596116, + -0.21984583270685035, -0.40830320535018183, 0, -0.07641961261019653, + -0.43074554813761523, -1.8612853433654166, -1.7121869000279188, 0, + -0.79173492433793236, -0.66883426856379957, -0.14206535846913848, + -1.8237300358596116}; + // clang-format on + + const auto ntri = n * (n + 1) / 2; + std::vector V_ref(V_sap_ref, V_sap_ref + ntri); + compare_ltri(V_sap, V_ref, n, 1e-10, "q_gau_sap"); +#endif +} + +// Helper: compute full n×n 1-body matrix for a specific component of a +// multi-component nuclear-type operator, then pack as lower triangle. +static std::vector compute_nuclear_ltri_comp(Engine& engine, + const BasisSet& obs, + int comp) { + const auto n = libint2::nbf(obs); + const auto nshells = obs.size(); + auto shell2bf = obs.shell2bf(); + const auto& buf = engine.results(); + const auto ntri = n * (n + 1) / 2; + // Compute full matrix (need all shell pairs for accumulation over centers) + std::vector M(n * n, 0.0); + for (size_t s1 = 0; s1 < nshells; ++s1) { + auto bf1 = shell2bf[s1]; + auto n1 = obs[s1].size(); + for (size_t s2 = 0; s2 < nshells; ++s2) { + auto bf2 = shell2bf[s2]; + auto n2 = obs[s2].size(); + engine.compute(obs[s1], obs[s2]); + if (buf[comp] == nullptr) continue; + for (size_t i = 0; i < n1; ++i) + for (size_t j = 0; j < n2; ++j) + M[(bf1 + i) * n + (bf2 + j)] = buf[comp][i * n2 + j]; + } + } + // Pack lower triangle + std::vector V(ntri, 0.0); + for (size_t i = 0; i < n; ++i) + for (size_t j = 0; j <= i; ++j) V[i * (i + 1) / 2 + j] = M[i * n + j]; + return V; +} + +TEST_CASE_METHOD(libint2::unit::DefaultFixture, "op_q_gau_op SAP correctness", + "[engine][1-body]") { +#if defined(LIBINT2_SUPPORT_ONEBODY) + // atoms from fixture: O(0,0,0), O(0,0,2), H(0,-1,-1), H(0,1,3) in Bohr + // sto-3g gives n=12 basis functions + BasisSet obs("sto-3g", atoms); + auto point_charges = make_point_charges(atoms); + const auto n = libint2::nbf(obs); + + // Build SAP-only data: replace the point nuclear {inf, 1.0} with {inf, 0.0} + // so only the SAP correction primitives contribute (no bare Coulomb). + auto q_gau_data = libint2::make_q_gau_data(libint2::NuclearModel::PointCharge, + atoms, "sap_grasp_large"); + libint2::GaussianPotentialCentersData sap_only_data; + sap_only_data.reserve(q_gau_data.size()); + for (const auto& ptr : q_gau_data) { + if (ptr && !ptr->empty()) { + auto data = *ptr; // copy + data[0].coefficient = 0.0; // zero out the point nuclear coefficient + sap_only_data.push_back( + std::make_shared( + std::move(data))); + } else { + sap_only_data.push_back(ptr); + } + } + const auto lmax = + std::min(static_cast(obs.max_l()), LIBINT2_MAX_AM_elecpot); + Engine q_engine(Operator::op_q_gau_op, + std::max(obs.max_nprim(), max_nprim(sap_only_data)), lmax); + q_engine.set_params(std::make_tuple(sap_only_data, point_charges)); + + // clang-format off + // Reference W_sap lower triangles from external 4c Dirac code (real parts). + // These are the SAP correction only (without the bare Coulomb opVop). + // Component 0 (scalar), 78 elements + const double W_ref_s[] = { + 1017.1940316588756, + -6.7517438914914019, 14.90263333586061, + 0, 0, 59.231740315770757, + 0.0067660273198012749, -0.032326959926133783, 0, 59.238689218930077, + -0.22936483274329972, 1.6831735948256663, 0, 0.0096263636335646371, 59.881035733738578, + -0.00094922461392558217, -0.49401374578031587, 0, -0.0010286720297784421, -0.74258885324890422, 1017.1940316588756, + -0.49401374577993529, 1.0557146456752298, 0, -0.0019906557365285044, 5.3008728671145358, -6.7517438914914036, 14.902633335860607, + 0, 0, 2.972026321615155, 0, 0, 0, 0, 59.231740315770757, + 0.0010286720297784711, 0.0019906557365284975, 0, 2.9711640731200957, 0.001938293450133753, -0.0067660273198012887, 0.032326959926133783, 0, 59.238689218930077, + 0.74258885324854762, -5.3008728671145224, 0, 0.0019382934501337695, -12.733566048947557, 0.22936483274331063, -1.6831735948256625, 0, 0.0096263636335646476, 59.881035733738578, + 0.68020575472394618, 3.8324410553887276, 0, -6.1334779485505644, -5.7614548706357862, -0.098493544021966237, -0.5349072985870249, 0, -0.096640899779031425, -0.025753311617736457, 11.034319903150422, + -0.098493544021899443, -0.53490729858702546, 0, 0.096640899779031925, 0.025753311617739822, 0.68020575472423772, 3.8324410553887276, 0, 6.1334779485505653, 5.7614548706357844, -0.30378068899204275, 11.034319903150422}; + // Component 1 (x), 78 elements + const double W_ref_x[] = { + 0, + 0, 0, + 0, 0, 0, + -1.5576470863370833, -0.90699161564122788, 0, 0, + -0.04151583448537164, -0.018843269537484188, 0, -6.7719625920746838, 0, + 0, 0.0022578738355661931, 0, -0.057002833209069528, 0.0036697623210374501, 0, + -0.0022578738355661949, 0, 0, -0.97547564303023371, 0.0050498697820343993, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, + -0.057002833209069965, -0.9754756430302336, 0, 0, -0.83353261538165768, 1.5576470863370886, 0.9069916156412271, 0, 0, + 0.0036697623210374588, 0.0050498697820344045, 0, 0.83353261538165646, 0, 0.041515834485371626, 0.018843269537484185, 0, -6.7719625920746838, 0, + 0.10694989397838189, 0.21179524040308861, 0, 1.2532746958054455, -1.1391504297329242, -0.0071399526451828427, -0.14271807794149374, 0, 0.34084650640231423, 0.094452927305536089, 0, + -0.0071399526451828427, -0.14271807794149355, 0, -0.34084650640231434, -0.094452927305535311, 0.10694989397838202, 0.21179524040308961, 0, -1.2532746958054461, 1.1391504297329258, 0, 0}; + // Component 2 (y), 78 elements + const double W_ref_y[] = { + 0, + 0, 0, + 1.5576470863370833, 0.90699161564122788, 0, + 0, 0, -0.013127348731989879, 0, + 0, 0, 6.7819650765550188, 0, 0, + 0, 0, 0.057099410762780578, 0, 0, 0, + 0, 0, 0.97887720985746873, 0, 0, 0, 0, + 0.057099410762781022, 0.97887720985746862, 0, 0.0033118181997882313, 0.83646315449674191, -1.5576470863370886, -0.9069916156412271, 0, + 0, 0, -0.0033118181997882305, 0, 0, 0, 0, -0.013127348731989886, 0, + 0, 0, -0.83646315449674069, 0, 0, 0, 0, 6.7819650765550188, 0, 0, + 0, 0, -1.4039352021168525, 0, 0, 0, 0, -0.2999647102418202, 0, 0, 0, + 0, 0, 0.29996471024182048, 0, 0, 0, 0, 1.403935202116853, 0, 0, 0, 0}; + // Component 3 (z), 78 elements + const double W_ref_z[] = { + 0, + 0, 0, + 0.04151583448537164, 0.018843269537484185, 0, + 0, 0, -7.6393474522098979, 0, + 0, 0, 0.013127348731989879, 0, 0, + 0, 0, 0.0011163986474808916, 0, 0, 0, + 0, 0, -0.00064583414690861773, 0, 0, 0, 0, + 0.0011163986474808918, -0.00064583414690861859, 0, 1.0367677328022835, -0.0033118181997882339, -0.041515834485371633, -0.018843269537484185, 0, + 0, 0, -1.0367677328022835, 0, 0, 0, 0, -7.6393474522098979, 0, + 0, 0, 0.0033118181997882279, 0, 0, 0, 0, 0.013127348731989872, 0, 0, + 0, 0, 1.1307212934920607, 0, 0, 0, 0, 0.14863087674797437, 0, 0, 0, + 0, 0, -0.14863087674797437, 0, 0, 0, 0, -1.1307212934920605, 0, 0, 0, 0}; + // clang-format on + + const auto ntri = n * (n + 1) / 2; + const double* W_refs[4] = {W_ref_s, W_ref_x, W_ref_y, W_ref_z}; + const char* comp_labels[4] = {"s", "x", "y", "z"}; + for (int comp = 0; comp < 4; ++comp) { + auto W_comp = compute_nuclear_ltri_comp(q_engine, obs, comp); + std::vector W_ref(W_refs[comp], W_refs[comp] + ntri); + compare_ltri(W_comp, W_ref, n, 1e-10, + std::string("op_q_gau_op_sap_") + comp_labels[comp]); + } +#endif +} + +TEST_CASE_METHOD(libint2::unit::DefaultFixture, + "op_q_gau_op point nuclear matches Operator::opVop", + "[engine][1-body]") { +#if defined(LIBINT2_SUPPORT_ONEBODY) + BasisSet obs("sto-3g", atoms); + auto point_charges = make_point_charges(atoms); + const auto n = libint2::nbf(obs); + const auto nshells = obs.size(); + auto shell2bf = obs.shell2bf(); + + const auto lmax = + std::min(static_cast(obs.max_l()), LIBINT2_MAX_AM_elecpot); + + // Reference: Operator::opVop + Engine ref_engine(Operator::opVop, obs.max_nprim(), lmax); + ref_engine.set_params(point_charges); + + // op_q_gau_op with point nuclear model + auto q_gau_data = + libint2::make_q_gau_data(libint2::NuclearModel::PointCharge, atoms); + Engine q_engine(Operator::op_q_gau_op, + std::max(obs.max_nprim(), max_nprim(q_gau_data)), lmax); + q_engine.set_params(std::make_tuple(q_gau_data, point_charges)); + + // Compare all 4 Pauli components + for (size_t s1 = 0; s1 < nshells; ++s1) { + auto bf1 = shell2bf[s1]; + auto n1 = obs[s1].size(); + for (size_t s2 = 0; s2 < nshells; ++s2) { + auto bf2 = shell2bf[s2]; + auto n2 = obs[s2].size(); + + ref_engine.compute(obs[s1], obs[s2]); + const auto& ref_buf = ref_engine.results(); + q_engine.compute(obs[s1], obs[s2]); + const auto& q_buf = q_engine.results(); + + for (int comp = 0; comp < 4; ++comp) { + if (ref_buf[comp] == nullptr && q_buf[comp] == nullptr) continue; + REQUIRE(ref_buf[comp] != nullptr); + REQUIRE(q_buf[comp] != nullptr); + for (size_t i = 0; i < n1; ++i) { + for (size_t j = 0; j < n2; ++j) { + const auto idx = i * n2 + j; + INFO("shell(" << s1 << "," << s2 << ") comp=" << comp << " bf(" + << bf1 + i << "," << bf2 + j << ")"); + if (std::abs(ref_buf[comp][idx]) > 1e-12) { + REQUIRE(q_buf[comp][idx] == + Approx(ref_buf[comp][idx]).epsilon(1e-14)); + } else { + REQUIRE(std::abs(q_buf[comp][idx]) < 1e-14); + } + } + } + } + } + } +#endif +} + // verify that python/tests/test_libint2.py:test_integrals is correct TEST_CASE_METHOD(libint2::unit::DefaultFixture, "python correctness", "[engine][1-body]") { diff --git a/include/libint2/basis.h.in b/include/libint2/basis.h.in index cb1222ef2..b35f72e9d 100644 --- a/include/libint2/basis.h.in +++ b/include/libint2/basis.h.in @@ -32,9 +32,13 @@ #include #include +#include #include #include +#include #include +#include +#include #include #include @@ -89,6 +93,68 @@ namespace libint2 { return l; } + /// converts fortran scientific-notation floats that use d/D instead of e/E + /// @param[in,out] str string in which chars 'd' and 'D' are replaced with 'e' + /// and 'E', respectively + inline void fortran_dfloats_to_efloats(std::string& str) { + for (auto& ch : str) { + if (ch == 'd') ch = 'e'; + if (ch == 'D') ch = 'E'; + } + } + + /// @return the default locale name for parsing basis set files + inline const char* default_locale_name() { +#ifdef _MSC_VER + return "en-US"; +#else + return "POSIX"; +#endif + } + + /// determines the path to the basis data directory + /// @sa BasisSet::data_path() + inline std::string basis_data_path() { + std::string path; + const char* data_path_env = getenv("LIBINT_DATA_PATH"); + if (data_path_env) { + path = data_path_env; + } else { +#if defined(LIBINT_DATADIR) + path = std::string{LIBINT_DATADIR}; +#elif defined(LIBINT_SRCDATADIR) + path = std::string{LIBINT_SRCDATADIR}; +#else + path = std::string("@LIBINT_DATADIR_ABSOLUTE@"); +#endif + } + // validate basis_path = path + "/basis" + std::string basis_path = path + PATH_SEPARATOR + std::string("basis"); + bool error = true; + std::error_code ec; + auto validate_basis_path = [&basis_path, &error, &ec]() -> void { + if (not basis_path.empty()) { + struct stat sb; + error = (::stat(basis_path.c_str(), &sb) == -1); + error = error || not S_ISDIR(sb.st_mode); + if (error) + ec = std::error_code(errno, std::generic_category()); + } + }; + validate_basis_path(); + if (error) { // try without "/basis" + basis_path = path; + validate_basis_path(); + } + if (error) { + std::ostringstream oss; + oss << "basis_data_path(): path \"" << path + << "{/basis}\" is not valid"; + throw std::system_error(ec, oss.str()); + } + return basis_path; + } + /// BasisSet is a slightly decorated \c std::vector of \c libint2::Shell objects. class BasisSet : private std::vector { public: @@ -153,7 +219,8 @@ namespace libint2 { auto file_dot_g94 = basis_lib_path + PATH_SEPARATOR + basis_component_name + ".g94"; // use same cartesian_d convention for all components! - component_basis_sets.emplace_back(read_g94_basis_library(file_dot_g94, force_cartesian_d, throw_if_no_match)); + component_basis_sets.emplace_back(read_g94_basis_library(file_dot_g94, force_cartesian_d, throw_if_no_match, + default_locale_name())); } // for each atom find the corresponding basis components @@ -400,64 +467,14 @@ namespace libint2 { return component_names; } - /** determines the path to the data directory, as follows: - *
    - *
  1. specified by LIBINT_DATA_PATH environmental variable, if defined
    2. - *
  2. specified by LIBINT_DATADIR macro variable, if defined
    3. - *
  3. specified by LIBINT_SRCDATADIR macro variable, if defined
    4. - *
  4. hardwired to directory \c @LIBINT_DATADIR_ABSOLUTE@/basis
    5. - *
- * @throw std::system_error if the path is not valid, or cannot be determined - * @return valid path to the data directory - */ + /// @sa libint2::basis_data_path() static std::string data_path() { - std::string path; - const char* data_path_env = getenv("LIBINT_DATA_PATH"); - if (data_path_env) { - path = data_path_env; - } - else { -#if defined(LIBINT_DATADIR) - path = std::string{LIBINT_DATADIR}; -#elif defined(LIBINT_SRCDATADIR) - path = std::string{LIBINT_SRCDATADIR}; -#else - path = std::string("@LIBINT_DATADIR_ABSOLUTE@"); -#endif - } - // validate basis_path = path + "/basis" - std::string basis_path = path + PATH_SEPARATOR + std::string("basis"); - bool error = true; - std::error_code ec; - auto validate_basis_path = [&basis_path, &error, &ec]() -> void { - if (not basis_path.empty()) { - struct stat sb; - error = (::stat(basis_path.c_str(), &sb) == -1); - error = error || not S_ISDIR(sb.st_mode); - if (error) - ec = std::error_code(errno, std::generic_category()); - } - }; - validate_basis_path(); - if (error) { // try without "/basis" - basis_path = path; - validate_basis_path(); - } - if (error) { - std::ostringstream oss; oss << "BasisSet::data_path(): path \"" << path << "{/basis}\" is not valid"; - throw std::system_error(ec, oss.str()); - } - return basis_path; + return libint2::basis_data_path(); } - /// converts fortran scientific-notation floats that use d/D instead of e/E in \c str - /// @param[in,out] str string in which chars 'd' and 'D' are replaced with 'e' and 'E', - /// respectively + /// @sa libint2::fortran_dfloats_to_efloats() static void fortran_dfloats_to_efloats(std::string& str) { - for(auto& ch: str) { - if (ch == 'd') ch = 'e'; - if (ch == 'D') ch = 'E'; - } + libint2::fortran_dfloats_to_efloats(str); } public: @@ -474,11 +491,7 @@ namespace libint2 { static std::vector> read_g94_basis_library(std::string file_dot_g94, bool force_cartesian_d = false, bool throw_if_missing = true, -#ifdef _MSC_VER - std::string locale_name = std::string("en-US") -#else - std::string locale_name = std::string("POSIX") // "en_US" -#endif + std::string locale_name = std::string(default_locale_name()) ) { std::locale locale(locale_name.c_str()); // TODO omit c_str() with up-to-date stdlib @@ -664,6 +677,257 @@ namespace libint2 { return bs1 == bs2.shells(); } + /// Reads Gaussian potential basis from a Gaussian94-format file (e.g. SAP). + /// Only s-type entries are expected; throws std::logic_error otherwise. + /// No normalization is applied to the coefficients. + /// @param[in] file_dot_g94 path to the .g94 file + /// @return vector indexed by atomic number Z + inline std::vector read_sap_basis_library( + const std::string& file_dot_g94) { + std::locale locale(default_locale_name()); + std::vector sap_data(119); + std::ifstream is(file_dot_g94); + is.imbue(locale); + + if (is.good()) { + std::string line, rest; + + auto LINE_TO_SS = [&](const std::string& l) { + std::istringstream iss{l}; + iss.imbue(locale); + return iss; + }; + + size_t Z = 0; + auto nextbasis = true, nextshell = false; + bool first_element = true; + + do { + if (line.empty() || line[0] == '!') continue; + if (line == "****") { + if (first_element) continue; + nextbasis = true; + nextshell = false; + continue; + } + if (nextbasis) { + nextbasis = false; + first_element = false; + auto iss = LINE_TO_SS(line); + std::string elemsymbol; + iss >> elemsymbol >> rest; + + bool found = false; + for (const auto& e : libint2::chemistry::get_element_info()) { + if (strcaseequal(e.symbol, elemsymbol)) { + Z = e.Z; + found = true; + break; + } + } + if (not found) { + std::ostringstream oss; + oss << "in file " << file_dot_g94 + << " found SAP basis set for element symbol \"" << elemsymbol + << "\", not found in Periodic Table."; + throw std::logic_error(oss.str()); + } + + nextshell = true; + continue; + } + if (nextshell) { + auto iss = LINE_TO_SS(line); + std::string amlabel; + std::size_t nprim = 0; + if (!(iss >> amlabel >> nprim >> rest)) { + std::ostringstream oss; + oss << "in file " << file_dot_g94 + << ": failed to parse SAP shell header line: \"" << line + << "\""; + throw std::logic_error(oss.str()); + } + + if (amlabel != "S" && amlabel != "s") { + std::ostringstream oss; + oss << "in file " << file_dot_g94 + << ": SAP basis must contain only s-type shells, found \"" + << amlabel << "\""; + throw std::logic_error(oss.str()); + } + + auto& element_data = sap_data.at(Z); + for (decltype(nprim) p = 0; p != nprim; ++p) { + while (std::getline(is, line) && (line.empty() || line[0] == '!')) { + } + fortran_dfloats_to_efloats(line); + auto iss2 = LINE_TO_SS(line); + double e = 0.0, c = 0.0; + if (!(iss2 >> e >> c)) { + std::ostringstream oss; + oss << "in file " << file_dot_g94 + << ": failed to parse SAP primitive " << (p + 1) << " of " + << nprim << " for element Z=" << Z << " from line: \"" + << line << "\""; + throw std::logic_error(oss.str()); + } + element_data.push_back(GaussianPotentialPrimitive{e, c}); + } + } + } while (std::getline(is, line)); + } else { + std::ostringstream oss; + oss << "read_sap_basis_library(): could not open \"" << file_dot_g94 + << "\""; + throw std::ios_base::failure(oss.str()); + } + + return sap_data; + } + + /// Nuclear model for make_q_gau_data(). + enum class NuclearModel { + PointCharge, ///< point nuclear charge: {∞, 1} + GaussianCharge, ///< Gaussian nuclear charge: {ξ(Z), 1} + }; + + /// @name make_q_gau_data overloads + /// Build GaussianPotentialCentersData for use with Operator::q_gau. + /// Same-Z atoms share data via shared_ptr (no duplication). + ///@{ + + /// Nuclear model only (no SAP correction). + /// @param[in] model nuclear charge model + /// @param[in] atoms the atoms + inline GaussianPotentialCentersData make_q_gau_data( + NuclearModel model, const std::vector& atoms) { + constexpr double inf = std::numeric_limits::infinity(); + std::map> cache; + GaussianPotentialCentersData result; + result.reserve(atoms.size()); + for (const auto& atom : atoms) { + const int Z = atom.atomic_number; + auto it = cache.find(Z); + if (it != cache.end()) { + result.push_back(it->second); + } else { + std::shared_ptr ptr; + if (Z != 0) { + GaussianPotentialData data; + if (model == NuclearModel::PointCharge) { + data.push_back({inf, 1.0}); + } else { + data.push_back( + {chemistry::gaussian_nuclear_exponent(Z), 1.0}); + } + ptr = std::make_shared(std::move(data)); + } + cache.emplace(Z, ptr); + result.push_back(std::move(ptr)); + } + } + return result; + } + + /// Nuclear model + SAP correction from a named basis set. + /// SAP primitive coefficients are scaled by 1/q (q = atomic number). + /// @param[in] model nuclear charge model + /// @param[in] atoms the atoms + /// @param[in] sap_basis_name SAP basis set name (e.g. "sap_helfem_large") + inline GaussianPotentialCentersData make_q_gau_data( + NuclearModel model, const std::vector& atoms, + const std::string& sap_basis_name) { + constexpr double inf = std::numeric_limits::infinity(); + std::string basis_lib_path = basis_data_path(); + std::string canonical_name = sap_basis_name; + std::transform(sap_basis_name.begin(), sap_basis_name.end(), + canonical_name.begin(), [](char c) { + char cc = ::tolower(c); + if (cc == '/') cc = 'I'; + return cc; + }); + auto file = basis_lib_path + PATH_SEPARATOR + canonical_name + ".g94"; + auto sap_by_Z = read_sap_basis_library(file); + + std::map> cache; + GaussianPotentialCentersData result; + result.reserve(atoms.size()); + for (const auto& atom : atoms) { + const int Z = atom.atomic_number; + auto it = cache.find(Z); + if (it != cache.end()) { + result.push_back(it->second); + } else { + std::shared_ptr ptr; + if (Z != 0) { + GaussianPotentialData data; + // nuclear model term + if (model == NuclearModel::PointCharge) { + data.push_back({inf, 1.0}); + } else { + data.push_back( + {chemistry::gaussian_nuclear_exponent(Z), 1.0}); + } + // SAP correction terms (coefficients scaled by 1/q) + if (Z >= 0 && static_cast(Z) < sap_by_Z.size() && + !sap_by_Z[Z].empty()) { + const double oo_q = 1.0 / static_cast(Z); + for (const auto& prim : sap_by_Z[Z]) { + data.push_back({prim.exponent, prim.coefficient * oo_q}); + } + } + ptr = std::make_shared(std::move(data)); + } + cache.emplace(Z, ptr); + result.push_back(std::move(ptr)); + } + } + return result; + } + + /// Build GaussianPotentialCentersData for erf(ω)/r model. + inline GaussianPotentialCentersData make_q_gau_data_erf( + double omega, const std::vector& atoms) { + auto data = std::make_shared( + GaussianPotentialData{{omega * omega, 1.0}}); + GaussianPotentialCentersData result; + result.reserve(atoms.size()); + for (const auto& atom : atoms) + result.push_back(atom.atomic_number != 0 ? data : nullptr); + return result; + } + + /// Build GaussianPotentialCentersData for erfc(ω)/r model. + inline GaussianPotentialCentersData make_q_gau_data_erfc( + double omega, const std::vector& atoms) { + constexpr double inf = std::numeric_limits::infinity(); + auto data = std::make_shared( + GaussianPotentialData{{inf, 1.0}, {omega * omega, -1.0}}); + GaussianPotentialCentersData result; + result.reserve(atoms.size()); + for (const auto& atom : atoms) + result.push_back(atom.atomic_number != 0 ? data : nullptr); + return result; + } + + /// Build GaussianPotentialCentersData for erfx(ω,λ,σ)/r model. + /// Computes (λ·erf(ωr) + σ·erfc(ωr))/r = σ/r - (σ-λ)·erf(ωr)/r + inline GaussianPotentialCentersData make_q_gau_data_erfx( + double omega, double lambda, double sigma, + const std::vector& atoms) { + constexpr double inf = std::numeric_limits::infinity(); + auto data = std::make_shared( + GaussianPotentialData{{inf, sigma}, + {omega * omega, -(sigma - lambda)}}); + GaussianPotentialCentersData result; + result.reserve(atoms.size()); + for (const auto& atom : atoms) + result.push_back(atom.atomic_number != 0 ? data : nullptr); + return result; + } + + ///@} + } // namespace libint2 #endif /* _libint2_src_lib_libint_basis_h_ */ diff --git a/include/libint2/boys.h b/include/libint2/boys.h index ee17f0470..ac2d684f8 100644 --- a/include/libint2/boys.h +++ b/include/libint2/boys.h @@ -1984,6 +1984,8 @@ template struct r12_xx_K_gm_eval; template struct erfx_coulomb_gm_eval; +template +struct q_gau_gm_eval; } // namespace os_core_ints namespace detail { @@ -2005,6 +2007,14 @@ struct CoreEvalScratch> { // need to store Fm(T) for m = 0 .. mmax explicit CoreEvalScratch(int mmax) { Fm_.resize(mmax + 1); } }; +/// q_gau_gm_eval needs extra scratch data +template +struct CoreEvalScratch> { + std::vector Fm_; + CoreEvalScratch(const CoreEvalScratch&) = default; + CoreEvalScratch(CoreEvalScratch&&) = default; + explicit CoreEvalScratch(int mmax) { Fm_.resize(mmax + 1); } +}; } // namespace detail /// Obara-Saika core ints code @@ -2147,6 +2157,65 @@ struct erfx_coulomb_gm_eval std::shared_ptr fm_eval_; // need for odd K }; +/// Generalized core integral evaluator for Gaussian-type nuclear potentials. +/// Computes G_m = sum_i c_i * (α_i/(α_i+ρ))^(m+1/2) * F_m(T·α_i/(α_i+ρ)) +/// where each primitive defines one (α_i, c_i) pair. +/// Special case: α_i = infinity contributes c_i * F_m(T) (point charge). +/// When multiplied by the standard prefactor -q·(2/√π)·√ρ·(0_A||0_B), +/// this produces the nuclear attraction integral for an arbitrary Gaussian +/// potential expansion (point nuclear, finite nuclear, SAP, erf, etc.). +/// @note needs extra scratch for Boys function values +template +struct q_gau_gm_eval : private detail::CoreEvalScratch> { + typedef detail::CoreEvalScratch> base_type; + typedef Real value_type; + +#ifndef LIBINT_USER_DEFINED_REAL + using FmEvalType = libint2::FmEval_Chebyshev7; +#else + using FmEvalType = libint2::FmEval_Reference; +#endif + + q_gau_gm_eval(unsigned int mmax, Real precision) : base_type(mmax) { + fm_eval_ = FmEvalType::instance(mmax, precision); + } + + /// Evaluates the generalized nuclear potential core integral. + /// @tparam PrimitivesContainer a range of objects with .exponent and + /// .coefficient members + template + void operator()(Real* Gm, Real rho, Real T, int mmax, + const PrimitivesContainer& primitives) { + using std::isinf; + using std::sqrt; + + if (primitives.empty()) { + std::fill(Gm, Gm + mmax + 1, Real{0}); + return; + } + + std::fill(Gm, Gm + mmax + 1, Real{0}); + + for (const auto& prim : primitives) { + if (isinf(prim.exponent)) { + // α = ∞ => (∞/(∞+ρ)) = 1, contributes c_i * F_m(T) + fm_eval_->eval(&base_type::Fm_[0], T, mmax); + for (auto m = 0; m <= mmax; ++m) + Gm[m] += prim.coefficient * base_type::Fm_[m]; + } else { + const auto r = prim.exponent / (prim.exponent + rho); + fm_eval_->eval(&base_type::Fm_[0], T * r, mmax); + auto factor = prim.coefficient * sqrt(r); + for (auto m = 0; m <= mmax; ++m, factor *= r) + Gm[m] += factor * base_type::Fm_[m]; + } + } + } + + private: + std::shared_ptr fm_eval_; +}; + } // namespace os_core_ints /* diff --git a/include/libint2/boys_fwd.h b/include/libint2/boys_fwd.h index 6c073c88b..d03e440d1 100644 --- a/include/libint2/boys_fwd.h +++ b/include/libint2/boys_fwd.h @@ -60,6 +60,8 @@ template struct erf_coulomb_gm_eval; template struct erfx_coulomb_gm_eval; +template +struct q_gau_gm_eval; } // namespace os_core_ints /* diff --git a/include/libint2/chemistry/elements.h b/include/libint2/chemistry/elements.h index 542dd1567..4aea5e77c 100644 --- a/include/libint2/chemistry/elements.h +++ b/include/libint2/chemistry/elements.h @@ -21,6 +21,8 @@ #ifndef INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_ #define INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_ +#include +#include #include #include @@ -96,6 +98,82 @@ static const std::vector& get_element_info() { {117, "tennessine", "Ts"}, {118, "oganesson", "Og"}}; return element_info; } +/// Most-abundant isotope mass number A for elements Z=1..118. +/// Used by gaussian_nuclear_exponent() to compute nuclear charge exponents. +/// Source: Visscher & Dyall, At. Data Nucl. Data Tables 67, 207 (1997), +/// Table I, extended to Z=118 using most-abundant/stable isotopes. +// clang-format off +static constexpr unsigned short most_abundant_isotope_A[] = { + /* 0 */ 0, + /* 1 H */ 1, /* 2 He */ 4, /* 3 Li */ 7, /* 4 Be */ 9, + /* 5 B */ 11, /* 6 C */ 12, /* 7 N */ 14, /* 8 O */ 16, + /* 9 F */ 19, /* 10 Ne */ 20, /* 11 Na */ 23, /* 12 Mg */ 24, + /* 13 Al */ 27, /* 14 Si */ 28, /* 15 P */ 31, /* 16 S */ 32, + /* 17 Cl */ 35, /* 18 Ar */ 40, /* 19 K */ 39, /* 20 Ca */ 40, + /* 21 Sc */ 45, /* 22 Ti */ 48, /* 23 V */ 51, /* 24 Cr */ 52, + /* 25 Mn */ 55, /* 26 Fe */ 56, /* 27 Co */ 59, /* 28 Ni */ 58, + /* 29 Cu */ 63, /* 30 Zn */ 64, /* 31 Ga */ 69, /* 32 Ge */ 74, + /* 33 As */ 75, /* 34 Se */ 80, /* 35 Br */ 79, /* 36 Kr */ 84, + /* 37 Rb */ 85, /* 38 Sr */ 88, /* 39 Y */ 89, /* 40 Zr */ 90, + /* 41 Nb */ 93, /* 42 Mo */ 98, /* 43 Tc */ 98, /* 44 Ru */ 102, + /* 45 Rh */ 103, /* 46 Pd */ 106, /* 47 Ag */ 107, /* 48 Cd */ 114, + /* 49 In */ 115, /* 50 Sn */ 120, /* 51 Sb */ 121, /* 52 Te */ 130, + /* 53 I */ 127, /* 54 Xe */ 132, /* 55 Cs */ 133, /* 56 Ba */ 138, + /* 57 La */ 139, /* 58 Ce */ 140, /* 59 Pr */ 141, /* 60 Nd */ 144, + /* 61 Pm */ 145, /* 62 Sm */ 152, /* 63 Eu */ 153, /* 64 Gd */ 158, + /* 65 Tb */ 159, /* 66 Dy */ 162, /* 67 Ho */ 165, /* 68 Er */ 168, + /* 69 Tm */ 169, /* 70 Yb */ 174, /* 71 Lu */ 175, /* 72 Hf */ 180, + /* 73 Ta */ 181, /* 74 W */ 184, /* 75 Re */ 187, /* 76 Os */ 192, + /* 77 Ir */ 193, /* 78 Pt */ 195, /* 79 Au */ 197, /* 80 Hg */ 202, + /* 81 Tl */ 205, /* 82 Pb */ 208, /* 83 Bi */ 209, /* 84 Po */ 209, + /* 85 At */ 210, /* 86 Rn */ 222, /* 87 Fr */ 223, /* 88 Ra */ 226, + /* 89 Ac */ 227, /* 90 Th */ 232, /* 91 Pa */ 231, /* 92 U */ 238, + /* 93 Np */ 237, /* 94 Pu */ 244, /* 95 Am */ 243, /* 96 Cm */ 247, + /* 97 Bk */ 247, /* 98 Cf */ 251, /* 99 Es */ 252, /* 100 Fm */ 257, + /*101 Md */ 258, /* 102 No */ 259, /* 103 Lr */ 262, /* 104 Rf */ 261, + /*105 Db */ 262, /* 106 Sg */ 263, /* 107 Bh */ 262, /* 108 Hs */ 265, + /*109 Mt */ 266, /* 110 Ds */ 281, /* 111 Rg */ 282, /* 112 Cn */ 285, + /*113 Nh */ 286, /* 114 Fl */ 289, /* 115 Mc */ 290, /* 116 Lv */ 293, + /*117 Ts */ 294, /* 118 Og */ 294 +}; +// clang-format on + +/// Gaussian nuclear model exponent ξ for element Z, in bohr^{-2}. +/// From Visscher & Dyall, At. Data Nucl. Data Tables 67, 207 (1997): +/// √⟨R²⟩ = (0.836·A^(1/3) + 0.570) fm, ξ = 3/(2⟨R²⟩) +/// where A is the most-abundant isotope mass number. +/// @param Z atomic number (1..118) +/// @return ξ in bohr^{-2} +/// @throw std::out_of_range if Z is out of range +inline double gaussian_nuclear_exponent(int Z) { + if (Z < 1 || Z > 118) + throw std::out_of_range("gaussian_nuclear_exponent: Z=" + + std::to_string(Z) + " out of range [1,118]"); + const double A = most_abundant_isotope_A[Z]; + // RMS radius in fm: sqrt() = 0.836 * A^(1/3) + 0.570 + const double rms_fm = 0.836 * std::cbrt(A) + 0.570; + // Convert fm to bohr: 1 fm = 1e-15 m, 1 bohr = 0.529177210903e-10 m + constexpr double fm_per_bohr = 52917.72109030; + const double rms_bohr = rms_fm / fm_per_bohr; + // xi = 3 / (2 * ) + return 1.5 / (rms_bohr * rms_bohr); +} + +/// Gaussian nuclear model exponent ξ for a given mass number A, in bohr^{-2}. +/// @sa gaussian_nuclear_exponent(int Z) +/// @param A mass number (must be positive and finite) +/// @throw std::invalid_argument if A is not positive or is not finite +inline double gaussian_nuclear_exponent_from_A(double A) { + if (!std::isfinite(A) || A <= 0.0) + throw std::invalid_argument( + "gaussian_nuclear_exponent_from_A: A=" + std::to_string(A) + + " is invalid; must be positive and finite"); + const double rms_fm = 0.836 * std::cbrt(A) + 0.570; + constexpr double fm_per_bohr = 52917.72109030; + const double rms_bohr = rms_fm / fm_per_bohr; + return 1.5 / (rms_bohr * rms_bohr); +} + } // namespace chemistry } // namespace libint2 diff --git a/include/libint2/engine.h b/include/libint2/engine.h index 36db41821..8e1a30ed1 100644 --- a/include/libint2/engine.h +++ b/include/libint2/engine.h @@ -112,6 +112,28 @@ enum class Operator { /// \f$ (\lambda \mathrm{erf}(\omega r) + \sigma \mathrm{erfc}(\omega r) )/r /// \f$ erfx_nuclear, + /// Generalized Gaussian-charge nuclear potential operator. + /// The core evaluator at each center is a sum of Gaussian primitives: + /// \f$ G_m = \sum_i c_i (\alpha_i/(\alpha_i+\rho))^{m+1/2} + /// F_m(T \cdot \alpha_i/(\alpha_i+\rho)) \f$ + /// + /// All standard nuclear models are special cases of this expansion: + /// + /// | Model | Primitives (α, c) | + /// |--------------------|--------------------------------------------| + /// | Point nuclear | (∞, 1) | + /// | Gaussian nuclear | (ξ(Z), 1) | + /// | erf-attenuated | (ω², 1) | + /// | erfc-attenuated | (∞, 1), (ω², −1) | + /// | erfx | (∞, σ), (ω², −(σ−λ)) | + /// | SAP | (∞, 1), (α₁, c₁/q), (α₂, c₂/q), ... | + /// + /// Params type: tuple of GaussianPotentialCentersData (per-center + /// primitives) and point charges (positions + charges for geometry + /// derivative support). Use make_q_gau_data() helpers to construct. + /// \sa GaussianPotentialCentersData, operator_traits + /// \sa Surjuse, Deng, Asadchev, Valeev, arXiv:2603.16989 (2025) + q_gau, //! overlap + (Cartesian) electric dipole moment, //! \f$ x_O, y_O, z_O \f$, where //! \f$ x_O \equiv x - O_x \f$ is relative to @@ -145,8 +167,31 @@ enum class Operator { //! Previous to cdbb9f3 released in v2.8.0, Standard -or- Gaussian ordering //! could be be specified at generator/compiler configure time. sphemultipole, - /// The four components of σp . V . σp, where V is the nuclear potential. + /// The four quaternionic components of (σ·p) V (σ·p), where V is the + /// point-charge nuclear potential. Used for relativistic modified Dirac + /// equation (RKB, picture-change corrections). + /// + /// Component ordering of results(): + /// - [0] scalar: (∂a/∂x V ∂b/∂x) + (∂a/∂y V ∂b/∂y) + (∂a/∂z V ∂b/∂z) + /// - [1] x: (∂a/∂y V ∂b/∂z) − (∂a/∂z V ∂b/∂y) + /// - [2] y: (∂a/∂z V ∂b/∂x) − (∂a/∂x V ∂b/∂z) + /// - [3] z: (∂a/∂x V ∂b/∂y) − (∂a/∂y V ∂b/∂x) + /// + /// Params type: same as Operator::nuclear (point charges vector). opVop, + /// The four quaternionic components of (σ·p) V (σ·p), where V is the + /// generalized Gaussian potential (same parameterization as Operator::q_gau). + /// Component ordering same as Operator::opVop (scalar, x, y, z). + /// + /// All nuclear models from the q_gau primitives table apply here — just + /// swapping the core evaluator in the (σ·p) V (σ·p) framework. + /// + /// Params type: same as Operator::q_gau (tuple of + /// GaussianPotentialCentersData + point charges). + /// \sa Operator::q_gau for the primitives table + /// \sa operator_traits + /// \sa Surjuse, Deng, Asadchev, Valeev, arXiv:2603.16989 (2025) + op_q_gau_op, /// \f$ \delta(\vec{r}_1 - \vec{r}_2) \f$ delta, /// (2-body) Coulomb operator = \f$ r_{12}^{-1} \f$ @@ -185,7 +230,7 @@ enum class Operator { // !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!keep this // updated!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! first_1body_oper = overlap, - last_1body_oper = opVop, + last_1body_oper = op_q_gau_op, first_2body_oper = delta, last_2body_oper = stg_x_coulomb, first_oper = first_1body_oper, @@ -246,11 +291,13 @@ struct operator_traits typedef const libint2::FmEval_Reference core_eval_type; #endif }; +/// opVop: 4 quaternionic components (scalar, x, y, z) of (σ·p)V(σ·p). +/// Inherits point-charge params from nuclear; uses Boys function core eval. template <> struct operator_traits : public operator_traits { - static constexpr auto nopers = 4; - static constexpr auto intrinsic_deriv_order = 2; + static constexpr auto nopers = 4; //!< scalar + 3 spin components + static constexpr auto intrinsic_deriv_order = 2; //!< two ∇ operators }; template <> @@ -306,6 +353,37 @@ struct operator_traits core_eval_type; }; +/// q_gau: generalized Gaussian potential nuclear operator. +/// Params = tuple of {per-center Gaussian primitives, point charges}. +/// Core evaluator sums over primitives; see Operator::q_gau for the table. +template <> +struct operator_traits + : public detail::default_operator_traits { + /// {Gaussian potential per-center data, nuclear charges/positions} + typedef std::tuple< + libint2::GaussianPotentialCentersData, + typename operator_traits::oper_params_type> + oper_params_type; + static oper_params_type default_params() { + return std::make_tuple( + libint2::GaussianPotentialCentersData{}, + operator_traits::default_params()); + } + typedef const libint2::GenericGmEval< + libint2::os_core_ints::q_gau_gm_eval> + core_eval_type; +}; + +/// op_q_gau_op: 4 quaternionic components (scalar, x, y, z) of +/// (σ·p)V(σ·p) with V = generalized Gaussian potential. +/// Inherits params and core evaluator from q_gau. +template <> +struct operator_traits + : public operator_traits { + static constexpr auto nopers = 4; //!< scalar + 3 spin components + static constexpr auto intrinsic_deriv_order = 2; //!< two ∇ operators +}; + template <> struct operator_traits : public detail::default_operator_traits { diff --git a/include/libint2/engine.impl.h b/include/libint2/engine.impl.h index a97fd914a..b200b6945 100644 --- a/include/libint2/engine.impl.h +++ b/include/libint2/engine.impl.h @@ -70,38 +70,40 @@ typename std::remove_all_extents::type* to_ptr1(T (&a)[N]) { /// These MUST appear in the same order as in Operator. /// You must also update BOOST_PP_NBODY_OPERATOR_LAST_ONEBODY_INDEX when you add /// one-body ints -#define BOOST_PP_NBODY_OPERATOR_LIST \ - (overlap, /* overlap */ \ - (kinetic, /* kinetic */ \ - (elecpot, /* nuclear */ \ - (elecpot, /* erf_nuclear */ \ - (elecpot, /* erfc_nuclear */ \ - (elecpot, /* erfx_nuclear */ \ - (1emultipole, /* emultipole1 */ \ - (2emultipole, /* emultipole2 */ \ - (3emultipole, /* emultipole3 */ \ - (sphemultipole, /* sphemultipole */ \ - (opVop, /* opVop */ \ - (eri, /* delta */ \ - (eri, /* coulomb */ \ - (eri, /* cgtg */ \ - (eri, /* cgtg_x_coulomb */ \ - (eri, /* delcgtg2 */ \ - (eri, /* r12 */ \ - (eri, /* erf_coulomb */ \ - (eri, /* erfc_coulomb */ \ - (eri, /* erfx_coulomb */ \ - (eri, /* stg */ \ - (eri, /* yukawa */ \ - BOOST_PP_NIL)))))))))))))))))))))) +#define BOOST_PP_NBODY_OPERATOR_LIST \ + (overlap, /* overlap */ \ + (kinetic, /* kinetic */ \ + (elecpot, /* nuclear */ \ + (elecpot, /* erf_nuclear */ \ + (elecpot, /* erfc_nuclear */ \ + (elecpot, /* erfx_nuclear */ \ + (elecpot, /* q_gau */ \ + (1emultipole, /* emultipole1 */ \ + (2emultipole, /* emultipole2 */ \ + (3emultipole, /* emultipole3 */ \ + (sphemultipole, /* sphemultipole */ \ + (opVop, /* opVop */ \ + (opVop, /* op_q_gau_op */ \ + (eri, /* delta */ \ + (eri, /* coulomb */ \ + (eri, /* cgtg */ \ + (eri, /* cgtg_x_coulomb */ \ + (eri, /* delcgtg2 */ \ + (eri, /* r12 */ \ + (eri, /* erf_coulomb */ \ + (eri, /* erfc_coulomb */ \ + (eri, /* erfx_coulomb */ \ + (eri, /* stg */ \ + (eri, /* yukawa */ \ + BOOST_PP_NIL)))))))))))))))))))))))) #define BOOST_PP_NBODY_OPERATOR_INDEX_TUPLE \ BOOST_PP_MAKE_TUPLE(BOOST_PP_LIST_SIZE(BOOST_PP_NBODY_OPERATOR_LIST)) #define BOOST_PP_NBODY_OPERATOR_INDEX_LIST \ BOOST_PP_TUPLE_TO_LIST(BOOST_PP_NBODY_OPERATOR_INDEX_TUPLE) #define BOOST_PP_NBODY_OPERATOR_LAST_ONEBODY_INDEX \ - 10 // opVop, the 11th member of BOOST_PP_NBODY_OPERATOR_LIST, is the last - // 1-body operator + 12 // op_q_gau_op, the 13th member of BOOST_PP_NBODY_OPERATOR_LIST, is the + // last 1-body operator // make list of braket indices for n-body ints #define BOOST_PP_NBODY_BRAKET_INDEX_TUPLE \ @@ -193,7 +195,8 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute1( const auto oper_is_nuclear = (oper_ == Operator::nuclear || oper_ == Operator::erf_nuclear || oper_ == Operator::erfc_nuclear || oper_ == Operator::erfx_nuclear || - oper_ == Operator::opVop); + oper_ == Operator::q_gau || oper_ == Operator::opVop || + oper_ == Operator::op_q_gau_op); const auto l1 = s1.contr[0].l; const auto l2 = s2.contr[0].l; @@ -263,7 +266,7 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute1( const auto compute_directly = lmax == 0 && deriv_order_ == 0 && (oper_ == Operator::overlap || oper_is_nuclear) && - oper_ != Operator::opVop; + oper_ != Operator::opVop && oper_ != Operator::op_q_gau_op; if (compute_directly) { primdata_[0].stack[0] = 0; targets_[0] = primdata_[0].stack; @@ -296,6 +299,7 @@ __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute1( primdata_[p12]._0_Overlap_0_z[0]; break; case Operator::nuclear: + case Operator::q_gau: case Operator::erf_nuclear: case Operator::erfc_nuclear: case Operator::erfx_nuclear: @@ -628,7 +632,8 @@ __libint2_engine_inline void Engine::_initialize() { if (lmax_ >= lmax) { \ throw Engine::lmax_exceeded(BOOST_PP_STRINGIZE(BOOST_PP_NBODYENGINE_MCR3_TASK(product)), lmax, lmax_); \ } \ - if (stack_size_ > 0) LIBINT2_PREFIXED_NAME(libint2_cleanup_default)(&primdata_[0]); \ + if (stack_size_ > 0) \ + LIBINT2_PREFIXED_NAME(libint2_cleanup_default)(&primdata_[0]); \ stack_size_ = LIBINT2_PREFIXED_NAME(BOOST_PP_CAT( \ libint2_need_memory_, BOOST_PP_NBODYENGINE_MCR3_TASK(product)))( \ lmax_); \ @@ -784,6 +789,13 @@ __libint2_engine_inline unsigned int Engine::nparams() const { any_cast::oper_params_type&>(params_)) .size(); + case Operator::q_gau: + case Operator::op_q_gau_op: + return std::get<1>( + any_cast< + const operator_traits::oper_params_type&>( + params_)) + .size(); default: return 1; } @@ -924,6 +936,20 @@ __libint2_engine_inline void Engine::init_core_ints_params(const any& params) { core_ints_params.push_back(std::make_pair(gexp, gcoeff_rescaled)); } core_ints_params_ = core_ints_params; + } else if (oper_ == Operator::q_gau || oper_ == Operator::op_q_gau_op) { + const auto& q_gau_params = + any_cast::oper_params_type&>( + params); + if (std::get<0>(q_gau_params).size() != std::get<1>(q_gau_params).size()) { + throw std::logic_error( + "Engine::set_params(Operator::" + + std::string(oper_ == Operator::q_gau ? "q_gau" : "op_q_gau_op") + + "): per-center data size (" + + std::to_string(std::get<0>(q_gau_params).size()) + + ") != point charges size (" + + std::to_string(std::get<1>(q_gau_params).size()) + ")"); + } + core_ints_params_ = params; } else { core_ints_params_ = params; } @@ -963,7 +989,8 @@ __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata, const auto oper_is_nuclear = (oper_ == Operator::nuclear || oper_ == Operator::erf_nuclear || oper_ == Operator::erfc_nuclear || oper_ == Operator::erfx_nuclear || - oper_ == Operator::opVop); + oper_ == Operator::q_gau || oper_ == Operator::opVop || + oper_ == Operator::op_q_gau_op); // need to use HRR? see strategy.cc const auto l1 = s1.contr[0].l; @@ -1071,7 +1098,7 @@ __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata, primdata._0_Overlap_0_z[0] = ovlp_ss_z; if (oper_ == Operator::kinetic || (deriv_order_ > 0) || - oper_ == Operator::opVop) { + oper_ == Operator::opVop || oper_ == Operator::op_q_gau_op) { #if LIBINT2_DEFINED(eri, two_alpha0_bra) primdata.two_alpha0_bra[0] = 2.0 * alpha1; #endif @@ -1081,21 +1108,25 @@ __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata, } if (oper_is_nuclear) { - const auto& params = - (oper_ == Operator::nuclear || oper_ == Operator::opVop) - ? any_cast< - const operator_traits::oper_params_type&>( - params_) - : ((oper_ == Operator::erf_nuclear || - oper_ == Operator::erfc_nuclear) - ? std::get<1>( - any_cast::oper_params_type&>( - params_)) - : std::get<1>( - any_cast::oper_params_type&>( - params_))); + using nuclear_params_type = + operator_traits::oper_params_type; + const auto& params = [&]() -> const nuclear_params_type& { + if (oper_ == Operator::nuclear || oper_ == Operator::opVop) + return any_cast(params_); + else if (oper_ == Operator::erf_nuclear || + oper_ == Operator::erfc_nuclear) + return std::get<1>( + any_cast::oper_params_type&>(params_)); + else if (oper_ == Operator::q_gau || oper_ == Operator::op_q_gau_op) + return std::get<1>( + any_cast::oper_params_type&>( + params_)); + else + return std::get<1>( + any_cast::oper_params_type&>(params_)); + }(); const auto& C = params[oset].second; const auto& q = params[oset].first; @@ -1163,6 +1194,25 @@ __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata, Operator::erfx_nuclear>::oper_params_type&>(core_ints_params_)); core_eval_ptr->eval(fm_ptr, gammap, U, mmax, core_ints_params[0], core_ints_params[1], core_ints_params[2]); + } else if (oper_ == Operator::q_gau || oper_ == Operator::op_q_gau_op) { + const auto& core_eval_ptr = + (oper_ == Operator::q_gau) + ? any_cast&>( + core_eval_pack_) + .first() + : any_cast< + const detail::core_eval_pack_type&>( + core_eval_pack_) + .first(); + const auto& gau_centers_data = std::get<0>( + any_cast::oper_params_type&>(core_ints_params_)); + // nullptr => no potential; non-null => Gaussian potential from primitives + // q_gau_gm_eval handles empty primitives (zero) gracefully + static const GaussianPotentialData empty_gau_data; + const auto& center_data = + gau_centers_data[oset] ? *gau_centers_data[oset] : empty_gau_data; + core_eval_ptr->eval(fm_ptr, gammap, U, mmax, center_data); } decltype(U) two_o_sqrt_PI(1.12837916709551257389615890312); diff --git a/include/libint2/lcao/1body.h b/include/libint2/lcao/1body.h index 29bc087a5..05d3f2d6c 100644 --- a/include/libint2/lcao/1body.h +++ b/include/libint2/lcao/1body.h @@ -866,7 +866,8 @@ std::array::nopers> compute_1body_ints( // the nuclei are charges in this case; in QM/MM there will also be classical // charges if (obtype == Operator::nuclear || obtype == Operator::erf_nuclear || - obtype == Operator::erfc_nuclear || obtype == Operator::erfx_nuclear) { + obtype == Operator::erfc_nuclear || obtype == Operator::erfx_nuclear || + obtype == Operator::q_gau || obtype == Operator::op_q_gau_op) { engines[0].set_params(params); } for (size_t i = 1; i != nthreads; ++i) { diff --git a/include/libint2/shell.h b/include/libint2/shell.h index 5dffbb8ef..aac30a1a7 100644 --- a/include/libint2/shell.h +++ b/include/libint2/shell.h @@ -34,6 +34,8 @@ #include #include #include +#include +#include #include #include @@ -764,7 +766,7 @@ struct Shell { /// @param embed_normalization_into_coefficients is used to control whether /// or not Shell should treat the coefficients as already normalized. If /// embed_normalization_into_coefficients is true Shell will normalize the - /// primitives and update the coefficients to include the normalization, else + /// primitives and update the coefficients to include the normalization, else /// Shell will use the coefficients in @p _contr as given Shell(svector _alpha, svector _contr, std::array _O, @@ -1330,6 +1332,51 @@ struct ShellPair { } }; +/// A single Gaussian primitive contributing to a nuclear potential. +/// Each primitive represents a term c * (α/(α+ρ))^(m+1/2) * F_m(T·α/(α+ρ)) +/// in the core integral expansion. Use exponent = infinity for point-charge +/// contributions (recovers bare Coulomb F_m(T)). +struct GaussianPotentialPrimitive { + double exponent; ///< Gaussian exponent α (infinity for point charge) + double coefficient; ///< coefficient c +}; + +/// Gaussian potential data for a single center: a list of primitives defining +/// the nuclear potential expansion. Used for point/finite nuclear models, SAP +/// corrections, erf/erfc attenuations, or any combination thereof. +using GaussianPotentialData = std::vector; + +/// Gaussian potential data per center, parallel to the point-charges vector +/// passed to Engine::set_params(). Each element is a shared_ptr to the +/// potential primitives for that center: +/// +/// - nullptr => no potential from this center (zero contribution). +/// Use this for ghost atoms or centers to skip entirely. +/// - non-null => potential defined by the referenced primitives. +/// Multiple centers may share the same shared_ptr. +/// +/// The convenience functions make_q_gau_data() build this from a nuclear model +/// specification and a list of atoms. For full per-center control (e.g., +/// different models for QM vs MM atoms), construct the vector manually: +/// @code +/// GaussianPotentialCentersData centers(point_charges.size()); +/// // QM atom — point nuclear + SAP correction +/// centers[0] = std::make_shared( +/// GaussianPotentialData{{INFINITY, 1.0}, {alpha1, c1}, {alpha2, c2}}); +/// // QM atom — finite (Gaussian) nuclear model +/// auto xi = chemistry::gaussian_nuclear_exponent(Z); +/// centers[1] = std::make_shared( +/// GaussianPotentialData{{xi, 1.0}}); +/// // MM point charge — bare Coulomb (point nuclear) +/// static auto pt = std::make_shared( +/// GaussianPotentialData{{INFINITY, 1.0}}); +/// centers[2] = pt; +/// // Ghost atom — no potential +/// centers[3] = nullptr; +/// @endcode +using GaussianPotentialCentersData = + std::vector>; + } // namespace libint2 #endif /* _libint2_src_lib_libint_shell_h_ */ diff --git "a/src/bin/libint/comp_1_\317\203pV\317\203p_1.h" "b/src/bin/libint/comp_1_\317\203pV\317\203p_1.h" index cb131ebb8..5ecfc796b 100644 --- "a/src/bin/libint/comp_1_\317\203pV\317\203p_1.h" +++ "b/src/bin/libint/comp_1_\317\203pV\317\203p_1.h" @@ -107,7 +107,7 @@ CR_1_σpVσp_1::CR_1_σpVσp_1(const std::shared_ptr &Tint, // (a|W0|b) = (d a/dAx | V | d b/dBx) + (d a/dAy | V | d b/dBy) + (d a/dAz | V // | d b/dBz) - switch (oper->descr().pauli_index()) { + switch (oper->descr().quaternionic_index()) { case 0: { auto Dx_a_V_Dx_b = factory.make_child(Dx_a, Dx_b, zero_m); auto Dy_a_V_Dy_b = factory.make_child(Dy_a, Dy_b, zero_m); diff --git a/src/bin/libint/oper.h b/src/bin/libint/oper.h index 091df3ac0..6afbff587 100644 --- a/src/bin/libint/oper.h +++ b/src/bin/libint/oper.h @@ -289,23 +289,24 @@ BOOST_PP_LIST_FOR_EACH(BOOST_PP_DECLARE_HERMITIAN_ONEBODY_DESCRIPTOR, struct σpVσp_Descr : public Contractable<σpVσp_Descr> { typedef MultiplicativeODep1Body_Props Properties; - σpVσp_Descr() : pauli_index_(0) {} - σpVσp_Descr(int pauli_index) : pauli_index_(pauli_index) { - assert(pauli_index <= 3); + σpVσp_Descr() : quaternionic_index_(0) {} + σpVσp_Descr(int quaternionic_index) + : quaternionic_index_(quaternionic_index) { + assert(quaternionic_index <= 3); } static const unsigned int max_key = 4; - unsigned int key() const { return pauli_index(); } + unsigned int key() const { return quaternionic_index(); } std::string description() const { std::string descr("opVop["); - if (pauli_index() == 0) + if (quaternionic_index() == 0) descr += "0"; - else if (pauli_index() == 1) - descr += "Z"; - else if (pauli_index() == 2) + else if (quaternionic_index() == 1) descr += "X"; - else if (pauli_index() == 3) + else if (quaternionic_index() == 2) descr += "Y"; + else if (quaternionic_index() == 3) + descr += "Z"; else abort(); return descr + "]"; @@ -314,10 +315,10 @@ struct σpVσp_Descr : public Contractable<σpVσp_Descr> { int psymm(int i, int j) const { abort(); } int hermitian(int i) const { return +1; } - int pauli_index() const { return pauli_index_; } + int quaternionic_index() const { return quaternionic_index_; } private: - const int pauli_index_ = -1; + const int quaternionic_index_ = -1; }; typedef GenOper<σpVσp_Descr> σpVσpOper;