Searched defs:calculate_projected_dos (Results 1 – 2 of 2) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_pdos.F | 155 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_pdos.F | 155 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 …]
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