| /dports/science/lammps/lammps-stable_29Sep2021/lib/colvars/ |
| H A D | colvarcomp_gpath.cpp | 124 for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { in computeDistanceToReferenceFrames() local
160 size_t i_atom; in prepareVectors() local
255 for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { in calc_gradients() local
308 size_t i_atom; in prepareVectors() local
389 for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { in calc_gradients() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/ |
| H A D | forces.cc | 147 for (Index i_atom = 0; i_atom < forces_.rows(); i_atom++) { in RemoveTotalForce() local
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| H A D | energy_costfunction.cc | 163 for (Index i_atom = 0; i_atom < matrix.rows(); i_atom++) { in Write3XMatrixToVector() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/ |
| H A D | energy_costfunction.cc | 163 for (Index i_atom = 0; i_atom < matrix.rows(); i_atom++) { in Write3XMatrixToVector() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/grids/ |
| H A D | vxc_grid.cc | 209 std::vector<GridContainers::Cartesian_gridpoint>& atomgrid, Index i_atom, in SSWpartitionAtom()
245 for (Index i_atom = 0; i_atom < atoms.size(); ++i_atom) { in GridSetup() local
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| /dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/src/app/cn3d/ |
| H A D | atom_set.cpp | 189 AtomAltList::const_iterator i_atom, e=atomMap[key].end(); in BEGIN_SCOPE() local
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| /dports/science/py-phono3py/phono3py-1.22.3/c/ |
| H A D | fc3.c | 226 const size_t i_atom, in rotate_delta_fc2s()
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| /dports/science/py-spglib/spglib-1.16.2/src/ |
| H A D | symmetry.c | 539 int i, j, num_trans, i_atom, initial_atom; in search_pure_translations() local
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| /dports/science/gabedit/GabeditSrc251_300720/spglib/ |
| H A D | symmetry.c | 539 int i, j, num_trans, i_atom, initial_atom; in search_pure_translations() local
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| /dports/science/spglib/spglib-1.16.2/src/ |
| H A D | symmetry.c | 539 int i, j, num_trans, i_atom, initial_atom; in search_pure_translations() local
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | colvar_types.F | 280 INTEGER :: i_atom component
348 INTEGER, DIMENSION(:), POINTER :: i_atom ! Mapping of dsdr component
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | colvar_types.F | 280 INTEGER :: i_atom component
348 INTEGER, DIMENSION(:), POINTER :: i_atom ! Mapping of dsdr component
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | rpa_gw_im_time_util.F | 376 INTEGER :: block, block_size, col, col_rec, col_size, handle, i_atom, i_block, imepos, & local
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| H A D | optimize_input.F | 169 INTEGER :: color, energies_unit, handle, history_unit, i_atom, i_el, i_frame, i_free_var, & local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | optimize_input.F | 174 INTEGER :: color, energies_unit, handle, history_unit, i_atom, i_el, i_frame, i_free_var, & local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
| H A D | exactd_mem.F | 866 integer ibc, i_type, i_prim, i_gen, i_atom local
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
| H A D | exactd_mem.F | 866 integer ibc, i_type, i_prim, i_gen, i_atom local
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| /dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 153 atom_id jj,jj0,jj1,i_atom; in put_in_list() local
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| /dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 153 atom_id jj,jj0,jj1,i_atom; in put_in_list() local
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| /dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 153 atom_id jj,jj0,jj1,i_atom; in put_in_list() local
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| /dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 153 atom_id jj,jj0,jj1,i_atom; in put_in_list() local
|
| /dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 153 atom_id jj,jj0,jj1,i_atom; in put_in_list() local
|
| /dports/lang/gcc9-aux/gcc-9.1.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 153 atom_id jj,jj0,jj1,i_atom; in put_in_list() local
|
| /dports/devel/arm-none-eabi-gcc492/gcc-4.9.2/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 153 atom_id jj,jj0,jj1,i_atom; in put_in_list() local
|
| /dports/lang/gcc9-devel/gcc-9-20211007/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 153 atom_id jj,jj0,jj1,i_atom; in put_in_list() local
|