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(git:8dd14c0)
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(git:8dd14c0)
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Data Types | |
| type | mpole_gau_overlap |
| type | mpole_rho_atom |
| type | rho0_atom_type |
| type | rho0_mpole_type |
Functions/Subroutines | |
| subroutine, public | allocate_multipoles (mp_rho, natom, mp_gau, nkind) |
| ... | |
| subroutine, public | allocate_rho0_atom (rho0_set, natom) |
| ... | |
| subroutine, public | allocate_rho0_atom_rad (rho0_atom, nr, nchannels) |
| ... | |
| subroutine, public | allocate_rho0_mpole (rho0) |
| ... | |
| subroutine, public | calculate_g0 (rho0_mpole, grid_atom, ik) |
| ... | |
| subroutine, public | deallocate_rho0_atom (rho0_atom_set) |
| ... | |
| subroutine, public | deallocate_rho0_mpole (rho0) |
| ... | |
| subroutine, public | get_rho0_mpole (rho0_mpole, g0_h, vg0_h, iat, ikind, lmax_0, l0_ikind, mp_gau_ikind, mp_rho, norm_g0l_h, qlm_gg, qlm_car, qlm_tot, zet0_h, igrid_zet0_s, rpgf0_h, rpgf0_s, max_rpgf0_s, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs) |
| ... | |
| subroutine, public | initialize_mpole_rho (mp_rho, nchan_s, nchan_c, zeff) |
| ... | |
| subroutine, public | write_rho0_info (rho0_mpole, unit_str, output_unit) |
| ... | |
| subroutine, public qs_rho0_types::allocate_multipoles | ( | type(mpole_rho_atom), dimension(:), pointer | mp_rho, |
| integer, intent(in) | natom, | ||
| type(mpole_gau_overlap), dimension(:), pointer | mp_gau, | ||
| integer, intent(in) | nkind | ||
| ) |
...
| mp_rho | ... |
| natom | ... |
| mp_gau | ... |
| nkind | ... |
Definition at line 105 of file qs_rho0_types.F.
| subroutine, public qs_rho0_types::allocate_rho0_atom | ( | type(rho0_atom_type), dimension(:), pointer | rho0_set, |
| integer, intent(in) | natom | ||
| ) |
...
| rho0_set | ... |
| natom | ... |
Definition at line 148 of file qs_rho0_types.F.
| subroutine, public qs_rho0_types::allocate_rho0_atom_rad | ( | type(rho0_atom_type), intent(out) | rho0_atom, |
| integer, intent(in) | nr, | ||
| integer, intent(in) | nchannels | ||
| ) |
...
| rho0_atom | ... |
| nr | ... |
| nchannels | ... |
Definition at line 174 of file qs_rho0_types.F.
| subroutine, public qs_rho0_types::allocate_rho0_mpole | ( | type(rho0_mpole_type), pointer | rho0 | ) |
...
| rho0 | ... |
Definition at line 197 of file qs_rho0_types.F.
| subroutine, public qs_rho0_types::calculate_g0 | ( | type(rho0_mpole_type), pointer | rho0_mpole, |
| type(grid_atom_type), pointer | grid_atom, | ||
| integer, intent(in) | ik | ||
| ) |
...
| rho0_mpole | ... |
| grid_atom | ... |
| ik | ... |
Definition at line 222 of file qs_rho0_types.F.
| subroutine, public qs_rho0_types::deallocate_rho0_atom | ( | type(rho0_atom_type), dimension(:), pointer | rho0_atom_set | ) |
...
| rho0_atom_set | ... |
Definition at line 338 of file qs_rho0_types.F.
| subroutine, public qs_rho0_types::deallocate_rho0_mpole | ( | type(rho0_mpole_type), pointer | rho0 | ) |
...
| rho0 | ... |
Definition at line 371 of file qs_rho0_types.F.
| subroutine, public qs_rho0_types::get_rho0_mpole | ( | type(rho0_mpole_type), pointer | rho0_mpole, |
| real(dp), dimension(:, :), optional, pointer | g0_h, | ||
| real(dp), dimension(:, :), optional, pointer | vg0_h, | ||
| integer, intent(in), optional | iat, | ||
| integer, intent(in), optional | ikind, | ||
| integer, intent(out), optional | lmax_0, | ||
| integer, intent(out), optional | l0_ikind, | ||
| type(mpole_gau_overlap), optional, pointer | mp_gau_ikind, | ||
| type(mpole_rho_atom), dimension(:), optional, pointer | mp_rho, | ||
| real(dp), dimension(:), optional, pointer | norm_g0l_h, | ||
| real(dp), dimension(:, :, :), optional, pointer | qlm_gg, | ||
| real(dp), dimension(:), optional, pointer | qlm_car, | ||
| real(dp), dimension(:), optional, pointer | qlm_tot, | ||
| real(dp), intent(out), optional | zet0_h, | ||
| integer, intent(out), optional | igrid_zet0_s, | ||
| real(dp), intent(out), optional | rpgf0_h, | ||
| real(dp), intent(out), optional | rpgf0_s, | ||
| real(dp), intent(out), optional | max_rpgf0_s, | ||
| type(pw_r3d_rs_type), optional, pointer | rho0_s_rs, | ||
| type(pw_c1d_gs_type), optional, pointer | rho0_s_gs, | ||
| type(pw_r3d_rs_type), optional, pointer | rhoz_cneo_s_rs, | ||
| type(pw_c1d_gs_type), optional, pointer | rhoz_cneo_s_gs | ||
| ) |
...
| rho0_mpole | ... |
| g0_h | ... |
| vg0_h | ... |
| iat | ... |
| ikind | ... |
| lmax_0 | ... |
| l0_ikind | ... |
| mp_gau_ikind | ... |
| mp_rho | ... |
| norm_g0l_h | ... |
| Qlm_gg | ... |
| Qlm_car | ... |
| Qlm_tot | ... |
| zet0_h | ... |
| igrid_zet0_s | ... |
| rpgf0_h | ... |
| rpgf0_s | ... |
| max_rpgf0_s | ... |
| rho0_s_rs | ... |
| rho0_s_gs | ... |
| rhoz_cneo_s_rs | ... |
| rhoz_cneo_s_gs | ... |
Definition at line 443 of file qs_rho0_types.F.
| subroutine, public qs_rho0_types::initialize_mpole_rho | ( | type(mpole_rho_atom) | mp_rho, |
| integer, intent(in) | nchan_s, | ||
| integer, intent(in) | nchan_c, | ||
| real(kind=dp), intent(in) | zeff | ||
| ) |
...
| mp_rho | ... |
| nchan_s | ... |
| nchan_c | ... |
| zeff | ... |
Definition at line 508 of file qs_rho0_types.F.
| subroutine, public qs_rho0_types::write_rho0_info | ( | type(rho0_mpole_type), pointer | rho0_mpole, |
| character(len=*), intent(in) | unit_str, | ||
| integer, intent(in) | output_unit | ||
| ) |
...
| rho0_mpole | ... |
| unit_str | ... |
| output_unit | ... |
Definition at line 534 of file qs_rho0_types.F.
1.9.8