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| subroutine, public | hfx_types::hfx_create (x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid) |
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- This routine allocates and initializes all types in hfx_data
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| subroutine, public | hfx_types::hfx_ri_init (ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env) |
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| subroutine, public | hfx_types::hfx_ri_release (ri_data, write_stats) |
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| subroutine, public | hfx_types::hfx_create_basis_types (basis_parameter, basis_info, qs_kind_set, basis_type) |
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- This routine allocates and initializes the basis_info and basis_parameter types
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| subroutine, public | hfx_types::hfx_release_basis_types (basis_parameter) |
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| subroutine, public | hfx_types::parse_memory_section (memory_parameter, hf_sub_section, storage_id, i_thread, n_threads, para_env, irep, skip_disk, skip_in_core_forces) |
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- Parses the memory section
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| subroutine, public | hfx_types::hfx_release (x_data) |
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- This routine deallocates all data structures
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| subroutine, public | hfx_types::hfx_create_neighbor_cells (x_data, pbc_shells, cell, i_thread, nkp_grid) |
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- This routine computes the neighbor cells that are taken into account in periodic runs
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| subroutine, public | hfx_types::hfx_init_container (container, memory_usage, do_disk_storage) |
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- This routine deletes all list entries in a container in order to deallocate the memory.
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| subroutine, public | hfx_types::hfx_set_distr_energy (ptr_to_distr, x_data) |
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- This routine stores the data obtained from the load balance routine for the energy
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| subroutine, public | hfx_types::hfx_set_distr_forces (ptr_to_distr, x_data) |
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- This routine stores the data obtained from the load balance routine for the forces
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| subroutine, public | hfx_types::hfx_reset_memory_usage_counter (memory_parameter, subtr_size_mb) |
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- resets the maximum memory usage for a HFX calculation subtracting all relevant buffers from the input MAX_MEM value and add 10% of safety margin
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| subroutine, public | hfx_types::dealloc_containers (DATA, memory_usage) |
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| subroutine, public | hfx_types::alloc_containers (DATA, bin_size) |
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| subroutine, public | hfx_types::compare_hfx_sections (hfx_section1, hfx_section2, is_identical, same_except_frac) |
| | Compares the non-technical parts of two HFX input section and check whether they are the same Ignore things that would not change results (MEMORY, LOAD_BALANCE) More...
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| integer, parameter, public | hfx_types::max_atom_block = 32 |
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| integer, parameter, public | hfx_types::max_images = 27 |
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| real(dp), parameter, public | hfx_types::log_zero = -1000.0_dp |
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| real(dp), parameter, public | hfx_types::powell_min_log = -20.0_dp |
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| real(kind=dp), dimension(0:10), parameter, public | hfx_types::mul_fact = (/1.0_dp, 1.1781_dp, 1.3333_dp, 1.4726_dp, 1.6000_dp, 1.7181_dp, 1.8286_dp, 1.9328_dp, 2.0317_dp, 2.1261_dp, 2.2165_dp/) |
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| integer, save, public | hfx_types::init_t_c_g0_lmax = -1 |
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1.9.1