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module | cp_ddapc_util |
| Density Derived atomic point charges from a QM calculation (see Bloechl, J. Chem. Phys. Vol. 103 pp. 7422-7428)
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subroutine, public | cp_ddapc_util::cp_ddapc_init (qs_env) |
| Initialize the cp_ddapc_environment. More...
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recursive subroutine, public | cp_ddapc_util::get_ddapc (qs_env, calc_force, density_fit_section, density_type, qout1, qout2, out_radii, dq_out, ext_rho_tot_g, Itype_of_density, iwc) |
| Computes the Density Derived Atomic Point Charges. More...
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subroutine, public | cp_ddapc_util::restraint_functional_potential (v_hartree_gspace, density_fit_section, particle_set, AmI, radii, charges, ddapc_restraint_control, energy_res) |
| modify hartree potential to handle restraints in DDAPC scheme More...
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subroutine, public | cp_ddapc_util::modify_hartree_pot (v_hartree_gspace, density_fit_section, particle_set, M, AmI, radii, charges) |
| Modify the Hartree potential. More...
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