/dports/science/py-pyscf/pyscf-2.0.1/examples/gto/ |
H A D | 31-basis_set_exchange.py | 28 'H' : gto.load(basis_set_exchange.api.get_basis('sto-2g', elements='H', fmt='nwchem'), 'H'), 29 …'N' : gto.load(basis_set_exchange.api.get_basis('svp (dunning-hay)', elements='N', fmt='nwchem'), … 30 … 'F' : gto.load(basis_set_exchange.api.get_basis('2zapa-nr', elements='F', fmt='nwchem'), 'F'), 48 …'H' : gto.load(basis_set_exchange.api.get_basis('aug-cc-pVDZ', augment_diffuse=0, elements='H', fm… 49 …'N' : gto.load(basis_set_exchange.api.get_basis('aug-cc-pVDZ', augment_diffuse=1, elements='N', fm… 50 …'F' : gto.load(basis_set_exchange.api.get_basis('aug-cc-pVDZ', augment_diffuse=1, elements='F', fm… 67 …'H' : gto.load(basis_set_exchange.api.get_basis('cc-pVTZ', remove_free_primitives=True, elements='… 68 …'N' : gto.load(basis_set_exchange.api.get_basis('cc-pVTZ', remove_free_primitives=True, elements='… 69 …'F' : gto.load(basis_set_exchange.api.get_basis('cc-pVTZ', remove_free_primitives=True, elements='…
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/dports/science/helfem/HelFEM-21461e9/libhelfem/src/ |
H A D | RadialBasis.cpp | 338 polynomial_basis::PolynomialBasis *p(get_basis(poly, iel)); in twoe_integral() 430 arma::mat val(get_basis(bf, iel)); in get_bf() 447 arma::mat fval(get_basis(bf, iel)); in get_df() 448 arma::mat dval(get_basis(df, iel)); in get_df() 469 arma::mat fval(get_basis(bf, iel)); in get_lf() 470 arma::mat dval(get_basis(df, iel)); in get_lf() 474 arma::mat lval(get_basis(lf, iel)); in get_lf() 529 der = (get_basis(der, 0) / rlen); in nuclear_density() 556 der = (get_basis(der, 0) / rlen); in nuclear_density_gradient() 558 lapl = (get_basis(lapl, 0) / (rlen * rlen)); in nuclear_density_gradient() [all …]
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/dports/math/py-sympy/sympy-1.9/sympy/physics/quantum/ |
H A D | represent.py | 139 temp_basis = get_basis(expr, **options) 269 basis = get_basis(expr, **options) 324 basis_state = get_basis(expr, **options) 384 options["basis"] = get_basis(arg, **options) 386 options["basis"] = get_basis(orig_expr, **options) 412 def get_basis(expr, *, basis=None, replace_none=True, **options): function
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H A D | __init__.py | 51 integrate_result, get_basis, enumerate_states)
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/dports/graphics/appleseed/appleseed-2.1.0-beta/src/appleseed/renderer/modeling/object/ |
H A D | curveobjectwriter.cpp | 79 CurveBasis get_basis() const override in get_basis() function in renderer::__anoneaef56e00111::CurveObjectWalker 81 return m_object.get_basis(); in get_basis() 204 switch (m_object.get_basis()) in create_parameters() 251 get_curve_basis_name(object.get_basis()), in write()
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H A D | curveobject.cpp | 124 CurveBasis CurveObject::get_basis() const in get_basis() function in renderer::CurveObject 174 switch (get_basis()) in push_curve3()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | erifit.cpp | 60 get_basis(basis,blib,orbel); in orthonormal_ERI_trans() 179 get_basis(basis,blib,orbel); in compute_ERIs() 192 get_basis(basis,blib,orbel); in compute_diag_ERIs() 258 get_basis(basis,orblib,orbel); in unique_exponent_pairs() 316 get_basis(basis,blib,orbel); in compute_cholesky_T() 392 get_basis(orbbas,orblib,orbel); in compute_fitint() 396 get_basis(fitbas,fitlib,orbel); in compute_fitint() 478 get_basis(orbbas,orblib,orbel); in compute_ERIfit() 482 get_basis(fitbas,fitlib,orbel); in compute_ERIfit() 569 get_basis(orbbas,orblib,orbel); in compute_diag_ERIfit() [all …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | erifit.cpp | 60 get_basis(basis,blib,orbel); in orthonormal_ERI_trans() 179 get_basis(basis,blib,orbel); in compute_ERIs() 192 get_basis(basis,blib,orbel); in compute_diag_ERIs() 258 get_basis(basis,orblib,orbel); in unique_exponent_pairs() 316 get_basis(basis,blib,orbel); in compute_cholesky_T() 392 get_basis(orbbas,orblib,orbel); in compute_fitint() 396 get_basis(fitbas,fitlib,orbel); in compute_fitint() 478 get_basis(orbbas,orblib,orbel); in compute_ERIfit() 482 get_basis(fitbas,fitlib,orbel); in compute_ERIfit() 569 get_basis(orbbas,orblib,orbel); in compute_diag_ERIfit() [all …]
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/dports/math/gismo/gismo-21.12.0/examples/ |
H A D | gsView.cpp | 28 bool get_basis = false; in main() local 37 cmd.addSwitch("basis" , "Try to find and plot a basis contained in the file", get_basis); in main() 54 if (get_basis) in main()
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/dports/math/4ti2/4ti2-Release_1_6_9/src/groebner/ |
H A D | Feasible.h | 49 const VectorArray& get_basis(); 103 Feasible::get_basis() in get_basis() function
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H A D | HybridGenSet.cpp | 77 VectorArray basis(feasible.get_basis()); in compute() 104 bounded_projection(feasible.get_matrix(), feasible.get_basis(), urs, rhs, fin); in compute_bounded()
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H A D | ProjectLiftGenSet.cpp | 89 VectorArray basis(feasible.get_basis()); in compute_unbounded() 121 bounded_projection(feasible.get_matrix(), feasible.get_basis(), urs, rhs, fin); in compute_bounded()
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H A D | GroebnerBasis.cpp | 51 gb = new VectorArray(feasible->get_basis()); in GroebnerBasis()
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/dports/misc/vxl/vxl-3.3.2/contrib/oxl/mvl/ |
H A D | ComputeGRIC.cxx | 28 basisF_ = computor1->get_basis(); in compute() 36 basisH_ = computor2->get_basis(); in compute()
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/dports/biology/vt/vt-0.57721/ |
H A D | vntr.cpp | 226 std::string VNTR::get_basis(std::string& motif) in get_basis() function in VNTR 228 return get_basis(const_cast<char*>(motif.c_str()), motif.size()); in get_basis() 234 std::string VNTR::get_basis(char* motif, uint32_t n) in get_basis() function in VNTR
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H A D | vntr.h | 197 static std::string get_basis(std::string& motif); 202 static std::string get_basis(char* motif, uint32_t n);
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H A D | candidate_motif_picker.cpp | 165 vntr.basis = vntr.get_basis(vntr.motif); in set_motif_from_info_field() 356 vntr.exact_basis = VNTR::get_basis(vntr.exact_motif); in update_exact_repeat_unit() 396 vntr.fuzzy_basis = VNTR::get_basis(cm.motif); in next_motif() 425 variant.vntr.basis = VNTR::get_basis(cm.motif); in next_motif()
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/dports/math/lidia/lidia-2.3.0+latte-patches-2014-10-04/src/number_fields/quadratic_order/ |
H A D | quadratic_number_power_product.cc | 340 quadratic_number_power_product::get_basis () const in get_basis() function in LiDIA::quadratic_number_power_product 404 else if (((b->get_basis())[0]).is_one()) in is_one_simple() 449 sign = (b->get_basis())[0].get_sign(); in get_sign() 454 sign *= (b->get_basis())[i].get_sign(); in get_sign() 478 q.assign_one((b->get_basis())[0].get_order()); in negate() 889 ((b->get_basis())[i]).norm(BaseNorm); in norm_modulo() 939 LiDIA::power(res, (b->get_basis())[0], exp[0]); in evaluate() 941 LiDIA::power(h, (b->get_basis())[i], exp[i]); in evaluate() 971 LiDIA::power(h, (b->get_basis())[i], exp[i]); 1639 if (q[0].get_basis().check_Ln_correctness()) in generating_unit() [all …]
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H A D | quadratic_number_power_product_appl.cc | 186 v = p1.get_basis().get_basis(); in main_LiDIA()
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/dports/science/helfem/HelFEM-21461e9/libhelfem/include/ |
H A D | RadialBasis.h | 49 get_basis(const polynomial_basis::PolynomialBasis *poly, 72 arma::mat get_basis(const arma::mat &b, size_t iel) const;
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H A D | helfem.source.h | 73 PolynomialBasis *get_basis(int primbas, int Nnodes);
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/dports/science/py-ase/ase-3.22.0/ase/spacegroup/ |
H A D | __init__.py | 5 from .utils import get_basis
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/dports/graphics/appleseed/appleseed-2.1.0-beta/src/appleseed/foundation/curve/ |
H A D | icurvewalker.h | 58 virtual CurveBasis get_basis() const = 0;
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/dports/audio/lsp-plugins-lv2/lsp-plugins-1.1.31/include/ui/tk/widgets/graph/ |
H A D | LSPText.h | 63 size_t get_basis(size_t axis) const;
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/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/ |
H A D | basissetplugin.c | 126 static int get_basis (qmdata_t *); 187 if (!get_basis(data)) return NULL; in open_basis_read() 369 int get_basis(qmdata_t *data) { in get_basis() function
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