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Searched defs:calculate_projected_dos (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_pdos.F155 CHARACTER(len=*), PARAMETER :: routineN = 'calculate_projected_dos', & argument
161 CHARACTER(LEN=default_string_length) :: kind_name, my_act, my_mittle, my_pos, &
165 INTEGER :: handle, homo, i, iatom, ikind, il, ildos, im, imo, in_x, in_y, in_z, ir, irow, &
166 iset, isgf, ishell, iso, iterstep, iw, j, jx, jy, jz, k, lcomponent, lshell, maxl, &
167 maxlgto, my_spin, n_dependent, n_r_ldos, n_rep, nao, natom, ncol_global, nkind, nldos, &
168 nlumo, nmo, np_tot, npoints, nrow_global, nset, nsgf, nvirt, out_each, output_unit
171 INTEGER, DIMENSION(:, :), POINTER :: bo, l local
172 … LOGICAL :: append, calc_matsh, do_ldos, do_r_ldos, &
173 do_virt, ionode, separate_components, &
176 … REAL(KIND=dp) :: dh(3, 3), dvol, e_fermi, r(3), r_vec(3), &
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_pdos.F155 CHARACTER(len=*), PARAMETER :: routineN = 'calculate_projected_dos', & argument
161 CHARACTER(LEN=default_string_length) :: kind_name, my_act, my_mittle, my_pos, &
165 INTEGER :: handle, homo, i, iatom, ikind, il, ildos, im, imo, in_x, in_y, in_z, ir, irow, &
166 iset, isgf, ishell, iso, iterstep, iw, j, jx, jy, jz, k, lcomponent, lshell, maxl, &
167 maxlgto, my_spin, n_dependent, n_r_ldos, n_rep, nao, natom, ncol_global, nkind, nldos, &
168 nlumo, nmo, np_tot, npoints, nrow_global, nset, nsgf, nvirt, out_each, output_unit
171 INTEGER, DIMENSION(:, :), POINTER :: bo, l local
172 … LOGICAL :: append, calc_matsh, do_ldos, do_r_ldos, &
173 do_virt, ionode, separate_components, &
176 … REAL(KIND=dp) :: dh(3, 3), dvol, e_fermi, r(3), r_vec(3), &
[all …]