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subroutine, public | hfx_communication::get_full_density (para_env, full_density, rho, number_of_p_entries, block_offset, kind_of, basis_parameter, get_max_vals_spin, rho_beta, antisymmetric) |
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- Collects full density matrix from all CPUs
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subroutine, public | hfx_communication::distribute_ks_matrix (para_env, full_ks, ks_matrix, number_of_p_entries, block_offset, kind_of, basis_parameter, off_diag_fac, diag_fac) |
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- Distributes the local full Kohn-Sham matrix to all CPUS
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subroutine, public | hfx_communication::scale_and_add_fock_to_ks_matrix (para_env, qs_env, ks_matrix, irep, scaling_factor) |
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- Distributes the local full Kohn-Sham matrix to all CPUS. Is called in case of adiabatic rescaling. This is just a refactored version of distribute_ks_matrix
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subroutine, public | hfx_communication::get_atomic_block_maps (matrix, basis_parameter, kind_of, is_assoc_atomic_block, number_of_p_entries, para_env, atomic_block_offset, set_offset, block_offset, map_atoms_to_cpus, nkind) |
| create a several maps array that reflects the ks matrix sparsity More...
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