cp_ddapc_util.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	cp_ddapc_util
	Density Derived atomic point charges from a QM calculation (see Bloechl, J. Chem. Phys. Vol. 103 pp. 7422-7428)

Functions/Subroutines
subroutine, public	cp_ddapc_util::cp_ddapc_init (qs_env)
	Initialize the cp_ddapc_environment.
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.
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
subroutine, public	cp_ddapc_util::modify_hartree_pot (v_hartree_gspace, density_fit_section, particle_set, m, ami, radii, charges)
	Modify the Hartree potential.