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Searched refs:get_basis (Results 1 – 25 of 111) sorted by relevance

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/dports/science/py-pyscf/pyscf-2.0.1/examples/gto/
H A D31-basis_set_exchange.py28 '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='…
/dports/science/helfem/HelFEM-21461e9/libhelfem/src/
H A DRadialBasis.cpp338 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()
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/dports/math/py-sympy/sympy-1.9/sympy/physics/quantum/
H A Drepresent.py139 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
H A D__init__.py51 integrate_result, get_basis, enumerate_states)
/dports/graphics/appleseed/appleseed-2.1.0-beta/src/appleseed/renderer/modeling/object/
H A Dcurveobjectwriter.cpp79 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()
H A Dcurveobject.cpp124 CurveBasis CurveObject::get_basis() const in get_basis() function in renderer::CurveObject
174 switch (get_basis()) in push_curve3()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Derifit.cpp60 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Derifit.cpp60 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 …]
/dports/math/gismo/gismo-21.12.0/examples/
H A DgsView.cpp28 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()
/dports/math/4ti2/4ti2-Release_1_6_9/src/groebner/
H A DFeasible.h49 const VectorArray& get_basis();
103 Feasible::get_basis() in get_basis() function
H A DHybridGenSet.cpp77 VectorArray basis(feasible.get_basis()); in compute()
104 bounded_projection(feasible.get_matrix(), feasible.get_basis(), urs, rhs, fin); in compute_bounded()
H A DProjectLiftGenSet.cpp89 VectorArray basis(feasible.get_basis()); in compute_unbounded()
121 bounded_projection(feasible.get_matrix(), feasible.get_basis(), urs, rhs, fin); in compute_bounded()
H A DGroebnerBasis.cpp51 gb = new VectorArray(feasible->get_basis()); in GroebnerBasis()
/dports/misc/vxl/vxl-3.3.2/contrib/oxl/mvl/
H A DComputeGRIC.cxx28 basisF_ = computor1->get_basis(); in compute()
36 basisH_ = computor2->get_basis(); in compute()
/dports/biology/vt/vt-0.57721/
H A Dvntr.cpp226 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
H A Dvntr.h197 static std::string get_basis(std::string& motif);
202 static std::string get_basis(char* motif, uint32_t n);
H A Dcandidate_motif_picker.cpp165 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()
/dports/math/lidia/lidia-2.3.0+latte-patches-2014-10-04/src/number_fields/quadratic_order/
H A Dquadratic_number_power_product.cc340 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()
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H A Dquadratic_number_power_product_appl.cc186 v = p1.get_basis().get_basis(); in main_LiDIA()
/dports/science/helfem/HelFEM-21461e9/libhelfem/include/
H A DRadialBasis.h49 get_basis(const polynomial_basis::PolynomialBasis *poly,
72 arma::mat get_basis(const arma::mat &b, size_t iel) const;
H A Dhelfem.source.h73 PolynomialBasis *get_basis(int primbas, int Nnodes);
/dports/science/py-ase/ase-3.22.0/ase/spacegroup/
H A D__init__.py5 from .utils import get_basis
/dports/graphics/appleseed/appleseed-2.1.0-beta/src/appleseed/foundation/curve/
H A Dicurvewalker.h58 virtual CurveBasis get_basis() const = 0;
/dports/audio/lsp-plugins-lv2/lsp-plugins-1.1.31/include/ui/tk/widgets/graph/
H A DLSPText.h63 size_t get_basis(size_t axis) const;
/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/
H A Dbasissetplugin.c126 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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