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Searched defs:deriv_order (Results 1 – 25 of 28) sorted by relevance

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/dports/graphics/py-geomdl/geomdl-5.2.10/geomdl/
H A Devaluators.py56 def derivatives(self, datadict, parpos, deriv_order=0, **kwargs): argument
132 def derivatives(self, datadict, parpos, deriv_order=0, **kwargs): argument
211 def derivatives(self, datadict, parpos, deriv_order=0, **kwargs): argument
310 def derivatives(self, datadict, parpos, deriv_order=0, **kwargs): argument
402 def derivatives(self, datadict, parpos, deriv_order=0, **kwargs): argument
517 def derivatives(self, datadict, parpos, deriv_order=0, **kwargs): argument
579 def derivatives(self, datadict, parpos, deriv_order=0, **kwargs): argument
619 def derivatives(self, datadict, parpos, deriv_order=0, **kwargs): argument
678 def derivatives(self, datadict, parpos, deriv_order=0, **kwargs): argument
H A Dhelpers.py1062 def curve_deriv_cpts(dim, degree, kv, cpts, rs, deriv_order=0): argument
1101 def surface_deriv_cpts(dim, degree, kv, cpts, cpsize, rs, ss, deriv_order=0): argument
/dports/science/libint2/libint-2.7.1/export/fortran/
H A Dfortran_example.F9029 INTEGER :: deriv_order variable
97 SUBROUTINE print_eri(am1, am2, am3, am4, deriv_order, erieval) argument
98 INTEGER, INTENT(IN) :: am1, am2, am3, am4, deriv_order local
H A Dtest-eri.cc26 void compute_eri_c(int &contrdepth, int &deriv_order, int &am1, double *c1, double *alpha1, double … in compute_eri_c()
340 int &deriv_order, const double &threshold) in test_eri_c_f()
515 int deriv_order = 0; variable
H A Dlibint_f.F90296 SUBROUTINE compute_eri_f(contrdepth, deriv_order, am1, c1, alpha1, A, & argument
303 INTEGER(KIND=i), INTENT(IN) :: deriv_order local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc_derivatives.F352 SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, deriv_order) argument
358 INTEGER, INTENT(IN) :: deriv_order local
583 deriv_order) argument
588 INTEGER, INTENT(in) :: deriv_order local
H A Dxc_atom.F57 SUBROUTINE vxc_of_r_new(xc_fun_section, rho_set, deriv_set, deriv_order, needs, w, & argument
73 INTEGER, INTENT(in) :: deriv_order local
H A Dxc.F807 SUBROUTINE xc_rho_set_and_dset_create(rho_set, deriv_set, deriv_order, & argument
813 INTEGER, INTENT(in) :: deriv_order local
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc_derivatives.F352 SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, deriv_order) argument
358 INTEGER, INTENT(IN) :: deriv_order local
583 deriv_order) argument
588 INTEGER, INTENT(in) :: deriv_order local
H A Dxc_atom.F57 SUBROUTINE vxc_of_r_new(xc_fun_section, rho_set, deriv_set, deriv_order, needs, w, & argument
73 INTEGER, INTENT(in) :: deriv_order local
/dports/science/libint2/libint-2.7.1/tests/unit/
H A Dtest-1body.cc69 const auto deriv_order = INCLUDE_ONEBODY; variable
H A Dtest-2body.cc182 const auto deriv_order = INCLUDE_ERI; variable
/dports/science/libint2/libint-2.7.1/include/libint2/
H A Dderiv_map.h147 … std::vector<std::vector<size_t>> generate_multi_index_lookup(size_t nparams, size_t deriv_order) { in generate_multi_index_lookup()
163 static Tensor<size_t> generate_deriv_index_map(size_t deriv_order, BraKet braket_) in generate_deriv_index_map()
H A Dengine.h80 size_t deriv_order) { in num_geometrical_derivatives()
/dports/science/libint2/libint-2.7.1/tests/eri/
H A Dtest.cc46 double absolute_derivation_threshold(int deriv_order) { in absolute_derivation_threshold()
91 const unsigned int deriv_order = (argc == 2 || argc == 3) ? atoi(argv[1]) : 0u; in main() local
119 bool test_4eri(unsigned int deriv_order, in test_4eri()
444 bool test_3eri(unsigned int deriv_order, in test_3eri()
768 bool test_2eri(unsigned int deriv_order, in test_2eri()
/dports/science/libint2/libint-2.7.1/src/bin/test_eri/
H A Dgenerate_eri_code.cc66 const unsigned int deriv_order = 0; in try_main() local
H A Dtime_eri.cc75 const unsigned int deriv_order = 0; in main() local
H A Dtest_eri.cc102 const unsigned int deriv_order = 0; in main() local
H A Deri.h405 const unsigned int deriv_order = std::accumulate(deriv_index, deriv_index+12, 0u); in eri() local
H A Dtest_eri_rys_vec.cc204 const unsigned int deriv_order = 0; in main() local
H A Dtest_eri_rys.cc200 const unsigned int deriv_order = 0; in main() local
/dports/math/deal.ii/dealii-803d21ff957e349b3799cd3ef2c840bc78734305/source/base/
H A Dpolynomial_space.cc343 std::vector<unsigned int> deriv_order(dim, 0); in evaluate() local
379 std::vector<unsigned int> deriv_order(dim, 0); in evaluate() local
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/dft/
H A Dintegrator.cc1455 int deriv_order = (need_nuclear_gradient==0?0:1); in RadialAngularIntegratorThread() local
1507 int deriv_order = (nuclear_gradient_==0?0:1); in run() local
1928 RadialAngularIntegrator::get_radial_grid(int charge, int deriv_order) in get_radial_grid()
1992 int Z, int deriv_order) in get_angular_grid()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_xc.F203 INTEGER :: deriv_order, handle, i, l, myfun, n1, & local
412 INTEGER :: deriv_order, handle, l, myfun, n1, n2, & local
662 INTEGER :: deriv_order, handle, l, myfun, n1, n2, & local
816 INTEGER :: deriv_order, handle, l, myfun, n1, n2, & local
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_xc.F203 INTEGER :: deriv_order, handle, i, l, myfun, n1, & local
412 INTEGER :: deriv_order, handle, l, myfun, n1, n2, & local
662 INTEGER :: deriv_order, handle, l, myfun, n1, n2, & local
816 INTEGER :: deriv_order, handle, l, myfun, n1, n2, & local

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