cp_ddapc.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	cp_ddapc
	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::qs_ks_ddapc (qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace, v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, just_energy)
	Set of methods using DDAPC charges. More...
subroutine, public	cp_ddapc::cp_ddapc_apply_cd (qs_env, rho_tot_gspace, energy, v_hartree_gspace, calculate_forces, Itype_of_density)
	Routine to couple/decouple periodic images with the Bloechl scheme. More...