| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/ |
| H A D | forces.cc | 49 for (Index atom_index = 0; atom_index < natoms; atom_index++) { in Calculate() local
94 Eigen::Vector3d Forces::NumForceForward(Orbitals orbitals, Index atom_index) { in NumForceForward()
116 Eigen::Vector3d Forces::NumForceCentral(Orbitals orbitals, Index atom_index) { in NumForceCentral()
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| /dports/math/cppad/CppAD-20210000.8/include/cppad/local/sweep/ |
| H A D | call_atomic.hpp | 69 size_t atom_index , in call_atomic_forward()
176 size_t atom_index , in call_atomic_reverse()
284 size_t atom_index , in call_atomic_for_jac_sparsity()
395 size_t atom_index , in call_atomic_rev_jac_sparsity()
573 size_t atom_index , in call_atomic_for_hes_sparsity()
727 size_t atom_index , in call_atomic_rev_hes_sparsity()
843 size_t atom_index , in call_atomic_rev_depend()
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| H A D | rev_jac.hpp | 178 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in rev_jac() local
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| H A D | reverse.hpp | 210 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in reverse() local
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| H A D | rev_hes.hpp | 170 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0, atom_i=0, atom_j=0; in rev_hes() local
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/analyse/ |
| H A D | hirshfeld.py | 136 def get_effective_volume_ratio(self, atom_index): argument
157 def get_weight(self, atom_index): argument
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| H A D | wignerseitz.py | 91 def get_effective_volume_ratio(self, atom_index): argument
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| /dports/science/py-scoria/scoria-1.0.5/scoria/ |
| H A D | AtomsAndBonds.py | 163 def get_number_of_bond_partners_of_element(self, atom_index, the_element): argument
197 def get_index_of_first_bond_partner_of_element(self, atom_index, argument
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| H A D | Information.py | 511 def belongs_to_protein(self, atom_index): argument
531 def belongs_to_dna(self, atom_index): argument
551 def belongs_to_rna(self, atom_index): argument
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| H A D | Molecule.py | 663 def belongs_to_protein(self, atom_index): argument
677 def belongs_to_rna(self, atom_index): argument
691 def belongs_to_dna(self, atom_index): argument
1077 def get_number_of_bond_partners_of_element(self, atom_index, the_element): argument
1100 def get_index_of_first_bond_partner_of_element(self, atom_index, argument
1499 def set_atom_location(self, atom_index, new_location): argument
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| H A D | Manipulation.py | 59 def set_atom_location(self, atom_index, new_location): argument
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| /dports/science/siesta/siesta-4.1.5/Util/pdosxml/ |
| H A D | m_orbital_chooser.f90 | 18 integer :: atom_index component
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| /dports/science/py-phono3py/phono3py-1.22.3/phono3py/phonon3/ |
| H A D | displacement_fc3.py | 282 def get_least_orbits(atom_index, cell, site_symmetry, symprec=1e-5): argument
307 def _get_orbits(atom_index, cell, site_symmetry, symprec=1e-5): argument
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| /dports/math/cppad/CppAD-20210000.8/include/cppad/core/ |
| H A D | num_skip.hpp | 76 size_t atom_index=0, atom_old=0, atom_m=0, atom_n=0; in number_skip() local
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| /dports/math/cppad/CppAD-20210000.8/include/cppad/local/play/ |
| H A D | atom_op_info.hpp | 52 size_t& atom_index , in atom_op_info()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
| H A D | gmx_nmeig.cpp | 131 gmx::ArrayRef<const int> atom_index, in nma_full_hessian()
190 gmx::ArrayRef<const int> atom_index, in nma_sparse_hessian()
335 gmx::ArrayRef<const int> atom_index, in analyzeThermochemistry()
545 std::vector<int> atom_index = get_atom_index(&mtop); in gmx_nmeig() local
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/command_line/ |
| H A D | bader_caller.py | 265 def get_charge(self, atom_index): argument
280 def get_charge_transfer(self, atom_index, nelect=None): argument
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| /dports/science/py-ase/ase-3.22.0/ase/calculators/openmx/ |
| H A D | dos.py | 40 def read_dos(self, method='Tetrahedron', pdos=False, atom_index=1, argument
138 atom_index=1, orbital='', spin='', argument
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| /dports/science/lammps/lammps-stable_29Sep2021/src/PTM/ |
| H A D | ptm_neighbour_ordering.cpp | 232 int calculate_neighbour_ordering( void* _voronoi_handle, size_t atom_index, int min_points, … in calculate_neighbour_ordering()
293 int calculate_two_shell_neighbour_ordering( void* _voronoi_handle, size_t atom_index, int (g… in calculate_two_shell_neighbour_ordering()
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| H A D | ptm_index.cpp | 190 int ptm_index(ptm_local_handle_t local_handle, size_t atom_index, in ptm_index()
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/solvation/ |
| H A D | cavity.py | 145 def get_del_r_vg(self, atom_index, density): argument
243 def get_del_r_vg(self, atom_index, density): argument
325 def get_del_r_vg(self, atom_index, density): argument
410 def get_del_r_vg(self, atom_index, density): argument
506 def get_del_r_vg(self, atom_index, density): argument
699 def get_del_r_vg(self, atom_index, density): argument
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| /dports/math/cppad/CppAD-20210000.8/include/cppad/core/graph/ |
| H A D | to_graph.hpp | 363 size_t atom_index = size_t( dyn_par_arg[i_arg + 0] ); in to_graph() local
1069 size_t atom_index = size_t( arg[0] ); in to_graph() local
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/qfitlib/tools/python/ |
| H A D | obabel.py | 87 def getElementSymbol(self,atom_index): argument
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mscfg_methods.F | 153 INTEGER, DIMENSION(:), POINTER :: atom_index, atom_list local
372 SUBROUTINE print_frag_info(atom_index, atom_type, frag, nfrags, charge, & argument
375 INTEGER, DIMENSION(:), POINTER :: atom_index local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | mscfg_methods.F | 153 INTEGER, DIMENSION(:), POINTER :: atom_index, atom_list local
372 SUBROUTINE print_frag_info(atom_index, atom_type, frag, nfrags, charge, & argument
375 INTEGER, DIMENSION(:), POINTER :: atom_index local
|