qs_rho_atom_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_rho_atom_methods

Functions/Subroutines
subroutine, public	qs_rho_atom_methods::calculate_rho_atom (para_env, rho_atom_set, qs_kind, atom_list, natom, nspins, tot_rho1_h, tot_rho1_s, rho1_h_spin, rho1_s_spin, rho1_h_aspin, rho1_s_aspin)
	...
subroutine, public	qs_rho_atom_methods::replicate_rho_atom_radial (para_env, rho_atom_set, qs_kind, atom_list, natom, nspins)
	Replicate the radial hard/soft density data needed to evaluate one-center tails on rank-local target grids. The compact one-center density matrices are already global; this routine performs one packed reduction for the derived radial fields of a kind.
subroutine, public	qs_rho_atom_methods::calculate_rho_atom_coeff (qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
	...
subroutine, public	qs_rho_atom_methods::init_rho_atom (rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
	...
subroutine, public	qs_rho_atom_methods::allocate_rho_atom_internals (rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
	...