Searched refs:n_partially_filled (Results 1 – 4 of 4) sorted by relevance
| /dports/science/octopus/octopus-10.5/src/opt_control/ |
| H A D | check_input_inc.F90 | 27 integer :: no_electrons, n_filled, n_partially_filled, n_half_filled local
42 call occupied_states(sys%st, sys%namespace, 1, n_filled, n_partially_filled, n_half_filled)
44 if(n_partially_filled > 0 ) then
49 call occupied_states(sys%st, sys%namespace, 1, n_filled, n_partially_filled, n_half_filled)
50 if(n_partially_filled > 0 .or. n_half_filled > 0) then
55 call occupied_states(sys%st, sys%namespace, 2, n_filled, n_partially_filled, n_half_filled)
57 if(n_partially_filled > 0 .or. n_half_filled > 0) then
62 call occupied_states(sys%st, sys%namespace, 1, n_filled, n_partially_filled, n_half_filled)
64 if(n_partially_filled > 0 .or. n_half_filled > 0) then
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| /dports/science/octopus/octopus-10.5/src/states/ |
| H A D | excited_states.F90 | 116 integer, allocatable :: n_filled(:), n_partially_filled(:), n_half_filled(:), n_empty(:), & local
136 SAFE_ALLOCATE(n_partially_filled(1:nspin))
144 …call occupied_states(ground_state, namespace, 1, n_filled(1), n_partially_filled(1), n_half_filled…
146 if(n_partially_filled(1) > 0) then
168 …call occupied_states(ground_state, namespace, 1, n_filled(1), n_partially_filled(1), n_half_filled…
170 …call occupied_states(ground_state, namespace, 2, n_filled(2), n_partially_filled(2), n_half_filled…
172 if(n_partially_filled(1) * n_partially_filled(2) > 0) then
181 …call occupied_states(ground_state, namespace, 1, n_filled(1), n_partially_filled(1), n_half_filled…
183 if(n_partially_filled(1) > 0) then
291 SAFE_DEALLOCATE_A(n_partially_filled)
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| H A D | states_elec.F90 | 2394 integer :: ik, ist, ast, n_filled, n_partially_filled, n_half_filled local
2402 call occupied_states(st, namespace, ik, n_filled, n_partially_filled, n_half_filled)
2403 if(n_partially_filled > 0 .or. n_half_filled > 0) is_frac_occ = .true.
2404 n_occ(ik) = n_filled + n_partially_filled + n_half_filled
2505 subroutine occupied_states(st, namespace, ik, n_filled, n_partially_filled, n_half_filled, & argument
2510 integer, intent(out) :: n_filled, n_partially_filled, n_half_filled local
2522 n_partially_filled = 0
2535 n_partially_filled = n_partially_filled + 1
2536 if(present(partially_filled)) partially_filled(n_partially_filled) = ist
2548 n_partially_filled = n_partially_filled + 1
[all …]
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| /dports/science/octopus/octopus-10.5/src/scf/ |
| H A D | unocc.F90 | 69 integer :: n_filled, n_partially_filled, n_half_filled local
172 call occupied_states(sys%st, sys%namespace, ik, n_filled, n_partially_filled, n_half_filled)
173 occ_states(ik) = n_filled + n_partially_filled + n_half_filled
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