Documentation for module cp_ddapc_util

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

source: cp_ddapc_util.F
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public Subroutines/Functions:

SUBROUTINE
cp_ddapc_init (qs_env)
Initialize the cp_ddapc_environment
Computes the Density Derived Atomic Point Charges
Modify the Hartree potential
modify hartree potential to handle restraints in DDAPC scheme

SUBROUTINEcp_ddapc_init(qs_env)

Initialize the cp_ddapc_environment

Arguments:
POINTER
:: qs_env ...

RECURSIVE SUBROUTINEget_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

Arguments:
POINTER
:: qs_env ...
LOGICAL,
INTENT(in),
OPTIONAL
:: calc_force ...
POINTER
:: density_fit_section ...
INTEGER,
OPTIONAL
:: density_type ...
REAL(dp),
OPTIONAL, POINTER
:: qout1(:) ...
REAL(dp),
OPTIONAL, POINTER
:: qout2(:) ...
REAL(dp),
OPTIONAL, POINTER
:: out_radii(:) ...
REAL(dp),
OPTIONAL, POINTER
:: dq_out(:,:,:) ...
TYPE(pw_type),
OPTIONAL, POINTER
:: ext_rho_tot_g ...
CHARACTER(*),
OPTIONAL
:: itype_of_density ...
INTEGER,
INTENT(in),
OPTIONAL
:: iwc ...

SUBROUTINEmodify_hartree_pot(v_hartree_gspace, density_fit_section, particle_set, m, ami, radii, charges)

Modify the Hartree potential

Arguments:
TYPE(pw_p_type)
:: v_hartree_gspace ...
POINTER
:: density_fit_section ...
POINTER
:: particle_set(:) ...
REAL(dp),
POINTER
:: m(:,:) ...
REAL(dp),
POINTER
:: ami(:,:) ...
REAL(dp),
POINTER
:: radii(:) ...
REAL(dp),
POINTER
:: charges(:) ...

SUBROUTINErestraint_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

Arguments:
TYPE(pw_p_type)
:: v_hartree_gspace ...
POINTER
:: density_fit_section ...
POINTER
:: particle_set(:) ...
REAL(dp),
POINTER
:: ami(:,:) ...
REAL(dp),
POINTER
:: radii(:) ...
REAL(dp),
POINTER
:: charges(:) ...
INTENT(inout)
:: ddapc_restraint_control ...
REAL(dp),
INTENT(inout)
:: energy_res ...