cp_ddapc_util Module Reference

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

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

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

cp_ddapc_init()

subroutine, public cp_ddapc_util::cp_ddapc_init

(

type(qs_environment_type), pointer

qs_env

)

Initialize the cp_ddapc_environment.

Parameters

qs_env

...

History

08.2005 created [tlaino]

Author

Teodoro Laino

Definition at line 79 of file cp_ddapc_util.F.

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get_ddapc()

recursive subroutine, public cp_ddapc_util::get_ddapc	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	calc_force,
		type(section_vals_type), pointer	density_fit_section,
		integer, optional	density_type,
		real(kind=dp), dimension(:), optional, pointer	qout1,
		real(kind=dp), dimension(:), optional, pointer	qout2,
		real(kind=dp), dimension(:), optional, pointer	out_radii,
		real(kind=dp), dimension(:, :, :), optional, pointer	dq_out,
		type(pw_c1d_gs_type), intent(in), optional	ext_rho_tot_g,
		character(len=*), optional	itype_of_density,
		integer, intent(in), optional	iwc
	)

Computes the Density Derived Atomic Point Charges.

Parameters

qs_env	...
calc_force	...
density_fit_section	...
density_type	...
qout1	...
qout2	...
out_radii	...
dq_out	...
ext_rho_tot_g	...
Itype_of_density	...
iwc	...

History

08.2005 created [tlaino]

Author

Teodoro Laino

Definition at line 200 of file cp_ddapc_util.F.

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restraint_functional_potential()

subroutine, public cp_ddapc_util::restraint_functional_potential	(	type(pw_c1d_gs_type), intent(in)	v_hartree_gspace,
		type(section_vals_type), pointer	density_fit_section,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), pointer	ami,
		real(kind=dp), dimension(:), pointer	radii,
		real(kind=dp), dimension(:), pointer	charges,
		type(ddapc_restraint_type), intent(inout)	ddapc_restraint_control,
		real(kind=dp), intent(inout)	energy_res
	)

modify hartree potential to handle restraints in DDAPC scheme

Parameters

v_hartree_gspace	...
density_fit_section	...
particle_set	...
AmI	...
radii	...
charges	...
ddapc_restraint_control	...
energy_res	...

History

02.2006 modified [Teo]

Definition at line 539 of file cp_ddapc_util.F.

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modify_hartree_pot()

subroutine, public cp_ddapc_util::modify_hartree_pot	(	type(pw_c1d_gs_type), intent(in)	v_hartree_gspace,
		type(section_vals_type), pointer	density_fit_section,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), pointer	m,
		real(kind=dp), dimension(:, :), pointer	ami,
		real(kind=dp), dimension(:), pointer	radii,
		real(kind=dp), dimension(:), pointer	charges
	)

Modify the Hartree potential.

Parameters

v_hartree_gspace	...
density_fit_section	...
particle_set	...
M	...
AmI	...
radii	...
charges	...

History

08.2005 created [tlaino]

Author

Teodoro Laino

Definition at line 617 of file cp_ddapc_util.F.

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