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Octopus
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Octopus
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Data Types | |
| type | scf_t |
| some variables used for the SCF cycle More... | |
Functions/Subroutines | |
| subroutine, public | scf_init (scf, namespace, gr, ions, st, mc, hm, space) |
| subroutine, public | scf_end (scf) |
| subroutine, public | scf_mix_clear (scf) |
| subroutine, public | scf_run (scf, namespace, space, mc, gr, ions, ext_partners, st, ks, hm, outp, verbosity, iters_done, restart_load, restart_dump) |
| subroutine, public | scf_state_info (namespace, st) |
| subroutine, public | scf_print_mem_use (namespace) |
| subroutine | scf_update_initial_quantity (scf, hm, criterion) |
| Update the quantity at the begining of a SCF cycle. More... | |
| subroutine | scf_update_diff_quantity (scf, hm, st, gr, rhoout, rhoin, criterion) |
| Update the quantity at the begining of a SCF cycle. More... | |
Variables | |
| integer, parameter, public | verb_no = 0 |
| integer, parameter, public | verb_compact = 1 |
| integer, parameter, public | verb_full = 3 |
| subroutine, public scf_oct_m::scf_init | ( | type(scf_t), intent(inout) | scf, |
| type(namespace_t), intent(in) | namespace, | ||
| type(grid_t), intent(in) | gr, | ||
| type(ions_t), intent(in) | ions, | ||
| type(states_elec_t), intent(in) | st, | ||
| type(multicomm_t), intent(in) | mc, | ||
| type(hamiltonian_elec_t), intent(inout) | hm, | ||
| class(space_t), intent(in) | space | ||
| ) |
| subroutine, public scf_oct_m::scf_end | ( | type(scf_t), intent(inout) | scf | ) |
| subroutine, public scf_oct_m::scf_mix_clear | ( | type(scf_t), intent(inout) | scf | ) |
| subroutine, public scf_oct_m::scf_run | ( | type(scf_t), intent(inout) | scf, |
| type(namespace_t), intent(in) | namespace, | ||
| type(electron_space_t), intent(in) | space, | ||
| type(multicomm_t), intent(in) | mc, | ||
| type(grid_t), intent(inout) | gr, | ||
| type(ions_t), intent(inout) | ions, | ||
| type(partner_list_t), intent(in) | ext_partners, | ||
| type(states_elec_t), intent(inout) | st, | ||
| type(v_ks_t), intent(inout) | ks, | ||
| type(hamiltonian_elec_t), intent(inout) | hm, | ||
| type(output_t), intent(in), optional | outp, | ||
| integer, intent(in), optional | verbosity, | ||
| integer, intent(out), optional | iters_done, | ||
| type(restart_t), intent(in), optional | restart_load, | ||
| type(restart_t), intent(in), optional | restart_dump | ||
| ) |
| subroutine, public scf_oct_m::scf_state_info | ( | type(namespace_t), intent(in) | namespace, |
| class(states_abst_t), intent(in) | st | ||
| ) |
| subroutine, public scf_oct_m::scf_print_mem_use | ( | type(namespace_t), intent(in) | namespace | ) |
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private |
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private |
1.9.4