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

Functions/Subroutines
subroutine, public	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_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...

Detailed Description

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

History: 08.2005 created [tlaino]

Author: Teodoro Laino

Function/Subroutine Documentation

◆ qs_ks_ddapc()

subroutine, public cp_ddapc::qs_ks_ddapc	(	type(qs_environment_type), pointer	qs_env,
		type(pw_pool_type), pointer	auxbas_pw_pool,
		type(pw_c1d_gs_type), intent(in)	rho_tot_gspace,
		type(pw_c1d_gs_type), intent(in)	v_hartree_gspace,
		type(pw_r3d_rs_type), pointer	v_spin_ddapc_rest_r,
		type(qs_energy_type), pointer	energy,
		logical, intent(in)	calculate_forces,
		type(dbcsr_p_type), dimension(:, :), pointer	ks_matrix,
		logical, intent(in)	just_energy
	)

Set of methods using DDAPC charges.

Parameters

qs_env	...
auxbas_pw_pool	...
rho_tot_gspace	...
v_hartree_gspace	...
v_spin_ddapc_rest_r	...
energy	...
calculate_forces	...
ks_matrix	...
just_energy	...

History: 08.2005 created [tlaino] 08.2008 extended to restraint/constraint DDAPC charges [fschiff]

Definition at line 79 of file cp_ddapc.F.

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◆ cp_ddapc_apply_cd()

subroutine, public cp_ddapc::cp_ddapc_apply_cd	(	type(qs_environment_type), pointer	qs_env,
		type(pw_c1d_gs_type), intent(in)	rho_tot_gspace,
		real(kind=dp), intent(inout)	energy,
		type(pw_c1d_gs_type), intent(in)	v_hartree_gspace,
		logical, intent(in), optional	calculate_forces,
		character(len=*)	Itype_of_density
	)

Routine to couple/decouple periodic images with the Bloechl scheme.

 The coupling/decoupling is obtaines evaluating terms E2 and E3 in
 J. Chem. Phys. Vol. 103 pp. 7422-7428.. The E2 terms is just a
 Ewald summation, and for performance reason I'm writing a specific
 driver instead of using and setting-up the environment of the already
 available routines