/dports/graphics/py-geomdl/geomdl-5.2.10/geomdl/ |
H A D | evaluators.py | 56 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
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H A D | helpers.py | 1062 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
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/dports/science/libint2/libint-2.7.1/export/fortran/ |
H A D | fortran_example.F90 | 29 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
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H A D | test-eri.cc | 26 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
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H A D | libint_f.F90 | 296 SUBROUTINE compute_eri_f(contrdepth, deriv_order, am1, c1, alpha1, A, & argument 303 INTEGER(KIND=i), INTENT(IN) :: deriv_order local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc_derivatives.F | 352 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
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H A D | xc_atom.F | 57 SUBROUTINE vxc_of_r_new(xc_fun_section, rho_set, deriv_set, deriv_order, needs, w, & argument 73 INTEGER, INTENT(in) :: deriv_order local
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H A D | xc.F | 807 SUBROUTINE xc_rho_set_and_dset_create(rho_set, deriv_set, deriv_order, & argument 813 INTEGER, INTENT(in) :: deriv_order local
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc_derivatives.F | 352 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
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H A D | xc_atom.F | 57 SUBROUTINE vxc_of_r_new(xc_fun_section, rho_set, deriv_set, deriv_order, needs, w, & argument 73 INTEGER, INTENT(in) :: deriv_order local
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/dports/science/libint2/libint-2.7.1/tests/unit/ |
H A D | test-1body.cc | 69 const auto deriv_order = INCLUDE_ONEBODY; variable
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H A D | test-2body.cc | 182 const auto deriv_order = INCLUDE_ERI; variable
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/dports/science/libint2/libint-2.7.1/include/libint2/ |
H A D | deriv_map.h | 147 … 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()
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H A D | engine.h | 80 size_t deriv_order) { in num_geometrical_derivatives()
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/dports/science/libint2/libint-2.7.1/tests/eri/ |
H A D | test.cc | 46 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()
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/dports/science/libint2/libint-2.7.1/src/bin/test_eri/ |
H A D | generate_eri_code.cc | 66 const unsigned int deriv_order = 0; in try_main() local
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H A D | time_eri.cc | 75 const unsigned int deriv_order = 0; in main() local
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H A D | test_eri.cc | 102 const unsigned int deriv_order = 0; in main() local
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H A D | eri.h | 405 const unsigned int deriv_order = std::accumulate(deriv_index, deriv_index+12, 0u); in eri() local
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H A D | test_eri_rys_vec.cc | 204 const unsigned int deriv_order = 0; in main() local
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H A D | test_eri_rys.cc | 200 const unsigned int deriv_order = 0; in main() local
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/dports/math/deal.ii/dealii-803d21ff957e349b3799cd3ef2c840bc78734305/source/base/ |
H A D | polynomial_space.cc | 343 std::vector<unsigned int> deriv_order(dim, 0); in evaluate() local 379 std::vector<unsigned int> deriv_order(dim, 0); in evaluate() local
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/dft/ |
H A D | integrator.cc | 1455 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()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atom_xc.F | 203 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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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atom_xc.F | 203 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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