Functions | |
| subroutine, public | init_coulomb_local (hartree_local, natom, error) |
| subroutine, public | calculate_Vh_1center (vrad_h, vrad_s, rrad_h, rrad_s, rrad_0, rrad_z, grid_atom) |
| Calculates Hartree potential for hard and soft densities (including nuclear charge and compensation charges) using numerical integration. | |
| subroutine, public | Vh_1c_gg_integrals (qs_env, energy_hartree_1c, tddft, do_triplet, p_env, error) |
| Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes possible background charge into account Special case for densities without core charge. | |
| subroutine | Vh_1c_atom_potential (rho_atom, vrrad_0, grid_atom, iatom, core_charge, vrrad_z, Vh1_h, Vh1_s, nchan_0, nspins, max_iso_not0, bfactor, error) |
| subroutine | Vh_1c_atom_energy (energy_hartree_1c, ecoul_1c, rho_atom, rrad_0, grid_atom, iatom, core_charge, rrad_z, Vh1_h, Vh1_s, nchan_0, nspins, max_iso_not0, atenergy, ate1c, error) |
| subroutine | Vh_1c_atom_integrals (rho_atom, aVh1b_hh, aVh1b_ss, aVh1b_00, Vh1_h, Vh1_s, max_iso_not0, max_s_harm, llmax, cg_list, cg_n_list, nset, npgf, lmin, lmax, nsotot, maxso, nspins, nchan_0, gsph, g0_h_w, my_CG, Qlm_gg, error) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'hartree_local_methods' |
Function Documentation
| subroutine,public hartree_local_methods::calculate_Vh_1center | ( | REAL(dp),dimension(:, :),intent(inout) | vrad_h, |
| REAL(dp),dimension(:, :),intent(inout) | vrad_s, | ||
| TYPE(rho_atom_coeff),dimension(:),intent(in) | rrad_h, | ||
| TYPE(rho_atom_coeff),dimension(:),intent(in) | rrad_s, | ||
| REAL(dp),dimension(:, :),intent(in) | rrad_0, | ||
| REAL(dp),dimension(:),intent(in) | rrad_z, | ||
| TYPE(grid_atom_type),pointer | grid_atom | ||
| ) |
Calculates Hartree potential for hard and soft densities (including nuclear charge and compensation charges) using numerical integration.
- History
- 05.2012 JGH refactoring
Definition at line 96 of file hartree_local_methods.f90.
References mathconstants::fourpi, orbital_pointers::indso, and timings::timeset().
Referenced by qs_linres_epr_nablavks::epr_nablavks().
Here is the call graph for this function:
Here is the caller graph for this function:
| subroutine,public hartree_local_methods::init_coulomb_local | ( | TYPE(hartree_local_type),pointer | hartree_local, |
| INTEGER,intent(in) | natom, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 65 of file hartree_local_methods.f90.
References hartree_local_types::allocate_ecoul_1center(), and timings::timeset().
Referenced by qs_p_env_methods::p_env_create(), and qs_environment::qs_init_subsys().
Here is the call graph for this function:
Here is the caller graph for this function:
| subroutine hartree_local_methods::Vh_1c_atom_energy | ( | REAL(dp),intent(inout) | energy_hartree_1c, |
| TYPE(ecoul_1center_type),dimension(:),pointer | ecoul_1c, | ||
| TYPE(rho_atom_type),pointer | rho_atom, | ||
| REAL(dp),dimension(:, :),pointer | rrad_0, | ||
| TYPE(grid_atom_type),pointer | grid_atom, | ||
| INTEGER,intent(in) | iatom, | ||
| LOGICAL,intent(in) | core_charge, | ||
| REAL(dp),dimension(:),pointer | rrad_z, | ||
| REAL(dp),dimension(:, :),pointer | Vh1_h, | ||
| REAL(dp),dimension(:, :),pointer | Vh1_s, | ||
| INTEGER,intent(in) | nchan_0, | ||
| INTEGER,intent(in) | nspins, | ||
| INTEGER,intent(in) | max_iso_not0, | ||
| LOGICAL,intent(in) | atenergy, | ||
| REAL(dp),dimension(:),pointer | ate1c, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 518 of file hartree_local_methods.f90.
References error, and qs_rho_atom_types::get_rho_atom().
Referenced by Vh_1c_gg_integrals().
Here is the call graph for this function:
Here is the caller graph for this function:
| subroutine hartree_local_methods::Vh_1c_atom_integrals | ( | TYPE(rho_atom_type),pointer | rho_atom, |
| REAL(dp),dimension(:, :) | aVh1b_hh, | ||
| REAL(dp),dimension(:, :) | aVh1b_ss, | ||
| REAL(dp),dimension(:, :) | aVh1b_00, | ||
| REAL(dp),dimension(:, :),pointer | Vh1_h, | ||
| REAL(dp),dimension(:, :),pointer | Vh1_s, | ||
| INTEGER,intent(in) | max_iso_not0, | ||
| INTEGER,intent(in) | max_s_harm, | ||
| INTEGER,intent(in) | llmax, | ||
| INTEGER,dimension(:, :, :) | cg_list, | ||
| INTEGER,dimension(:) | cg_n_list, | ||
| INTEGER,intent(in) | nset, | ||
| INTEGER,dimension(:),pointer | npgf, | ||
| INTEGER,dimension(:),pointer | lmin, | ||
| INTEGER,dimension(:),pointer | lmax, | ||
| INTEGER,intent(in) | nsotot, | ||
| INTEGER,intent(in) | maxso, | ||
| INTEGER,intent(in) | nspins, | ||
| INTEGER,intent(in) | nchan_0, | ||
| REAL(dp),dimension(:, :),pointer | gsph, | ||
| REAL(dp),dimension(:, 0:) | g0_h_w, | ||
| REAL(dp),dimension(:, :, :),pointer | my_CG, | ||
| REAL(dp),dimension(:, :, :),pointer | Qlm_gg, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 588 of file hartree_local_methods.f90.
References error, qs_rho_atom_types::get_rho_atom(), and orbital_pointers::indso.
Referenced by Vh_1c_gg_integrals().
Here is the call graph for this function:
Here is the caller graph for this function:
| subroutine hartree_local_methods::Vh_1c_atom_potential | ( | TYPE(rho_atom_type),pointer | rho_atom, |
| REAL(dp),dimension(:, :),pointer | vrrad_0, | ||
| TYPE(grid_atom_type),pointer | grid_atom, | ||
| INTEGER,intent(in) | iatom, | ||
| LOGICAL,intent(in) | core_charge, | ||
| REAL(dp),dimension(:),pointer | vrrad_z, | ||
| REAL(dp),dimension(:, :),pointer | Vh1_h, | ||
| REAL(dp),dimension(:, :),pointer | Vh1_s, | ||
| INTEGER,intent(in) | nchan_0, | ||
| INTEGER,intent(in) | nspins, | ||
| INTEGER,intent(in) | max_iso_not0, | ||
| REAL(dp),intent(in) | bfactor, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 464 of file hartree_local_methods.f90.
References error, and qs_rho_atom_types::get_rho_atom().
Referenced by Vh_1c_gg_integrals().
Here is the call graph for this function:
Here is the caller graph for this function:
| subroutine,public hartree_local_methods::Vh_1c_gg_integrals | ( | TYPE(qs_environment_type),pointer | qs_env, |
| REAL(kind=dp),intent(out) | energy_hartree_1c, | ||
| LOGICAL,intent(in),optional | tddft, | ||
| LOGICAL,intent(in),optional | do_triplet, | ||
| TYPE(qs_p_env_type),optional,pointer | p_env, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes possible background charge into account Special case for densities without core charge.
- History
- 05.2012 JGH refactoring
Definition at line 200 of file hartree_local_methods.f90.
References atprop_types::atprop_array_init(), CPPostcondition, mathconstants::fourpi, basis_set_types::get_gto_basis_set(), util::get_limit(), qs_environment_types::get_qs_env(), qs_rho0_types::get_rho0_mpole(), orbital_pointers::indso, pw_env_types::pw_env_get(), termination::stop_program(), input_constants::tddfpt_singlet, timings::timeset(), Vh_1c_atom_energy(), Vh_1c_atom_integrals(), and Vh_1c_atom_potential().
Referenced by qs_linres_methods::apply_op_2(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), and qs_ks_methods::qs_ks_build_kohn_sham_matrix().
Here is the call graph for this function:
Here is the caller graph for this function:
Variable Documentation
| CHARACTER(len=*),parameter,private hartree_local_methods::moduleN = 'hartree_local_methods' |
Definition at line 56 of file hartree_local_methods.f90.
