Classes | |
| struct | mpole_rho_atom |
| struct | mpole_gau_overlap |
| struct | rho0_mpole_type |
| struct | rho0_atom_type |
Functions | |
| 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, error) |
| subroutine, public | calculate_g0 (rho0_mpole, grid_atom, ik) |
| subroutine | deallocate_mpole_gau (mp_gau) |
| subroutine | deallocate_mpole_rho (mp_rho) |
| subroutine, public | deallocate_rho0_atom (rho0_atom_set) |
| subroutine, public | deallocate_rho0_mpole (rho0, error) |
| 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) |
| subroutine, public | initialize_mpole_rho (mp_rho, nchan_s, nchan_c, zeff, tddft) |
| subroutine, public | write_rho0_info (rho0_mpole, unit_str, output_unit, error) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'qs_rho0_types' |
Function Documentation
| 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 | ||
| ) |
Definition at line 91 of file qs_rho0_types.f90.
References deallocate_mpole_gau(), and deallocate_mpole_rho().
Referenced by qs_rho0_methods::init_rho0().
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| subroutine,public qs_rho0_types::allocate_rho0_atom | ( | TYPE(rho0_atom_type),dimension(:),pointer | rho0_set, |
| INTEGER | natom | ||
| ) |
Definition at line 139 of file qs_rho0_types.f90.
References deallocate_rho0_atom().
Referenced by qs_rho0_methods::init_rho0().
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| subroutine,public qs_rho0_types::allocate_rho0_atom_rad | ( | TYPE(rho0_atom_type) | rho0_atom, |
| INTEGER | nr, | ||
| INTEGER | nchannels | ||
| ) |
Definition at line 166 of file qs_rho0_types.f90.
Referenced by qs_rho0_methods::init_rho0().
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| subroutine,public qs_rho0_types::allocate_rho0_mpole | ( | TYPE(rho0_mpole_type),pointer | rho0, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 199 of file qs_rho0_types.f90.
References deallocate_rho0_mpole().
Referenced by qs_rho0_methods::init_rho0().
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| subroutine,public qs_rho0_types::calculate_g0 | ( | TYPE(rho0_mpole_type),pointer | rho0_mpole, |
| TYPE(grid_atom_type),pointer | grid_atom, | ||
| INTEGER | ik | ||
| ) |
Definition at line 227 of file qs_rho0_types.f90.
References mathconstants::fourpi, and whittaker::whittaker_c0a().
Referenced by qs_rho0_methods::init_rho0().
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| subroutine qs_rho0_types::deallocate_mpole_gau | ( | TYPE(mpole_gau_overlap),dimension(:),pointer | mp_gau | ) | [private] |
Definition at line 298 of file qs_rho0_types.f90.
Referenced by allocate_multipoles(), and deallocate_rho0_mpole().
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| subroutine qs_rho0_types::deallocate_mpole_rho | ( | TYPE(mpole_rho_atom),dimension(:),pointer | mp_rho | ) | [private] |
Definition at line 335 of file qs_rho0_types.f90.
Referenced by allocate_multipoles(), and deallocate_rho0_mpole().
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| subroutine,public qs_rho0_types::deallocate_rho0_atom | ( | TYPE(rho0_atom_type),dimension(:),pointer | rho0_atom_set | ) |
Definition at line 369 of file qs_rho0_types.f90.
Referenced by allocate_rho0_atom(), qs_local_rho_types::local_rho_set_release(), and qs_local_rho_types::set_local_rho().
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| subroutine,public qs_rho0_types::deallocate_rho0_mpole | ( | TYPE(rho0_mpole_type),pointer | rho0, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 405 of file qs_rho0_types.f90.
References deallocate_mpole_gau(), and deallocate_mpole_rho().
Referenced by allocate_rho0_mpole().
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| 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_p_type),optional,pointer | rho0_s_rs, | ||
| TYPE(pw_p_type),optional,pointer | rho0_s_gs | ||
| ) |
Definition at line 459 of file qs_rho0_types.f90.
Referenced by qs_rho0_methods::calculate_rho0_atom(), pw_env_methods::compute_max_radius(), qs_rho0_ggrid::integrate_vhg0_rspace(), qs_rho0_methods::interaction_radii_g0(), qs_rho0_ggrid::put_rho0_on_grid(), pw_env_methods::pw_env_rebuild(), and hartree_local_methods::Vh_1c_gg_integrals().
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| 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, | ||
| LOGICAL,optional | tddft | ||
| ) |
Definition at line 521 of file qs_rho0_types.f90.
Referenced by qs_rho0_methods::init_rho0().
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| 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, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 554 of file qs_rho0_types.f90.
References cp_units::cp_unit_from_cp2k().
Referenced by qs_rho0_methods::init_rho0().
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Variable Documentation
| CHARACTER(len=*),parameter,private qs_rho0_types::moduleN = 'qs_rho0_types' |
Definition at line 34 of file qs_rho0_types.f90.
