qs_rho_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_rho_methods
	methods of the rho structure (defined in qs_rho_types)

Functions/Subroutines
subroutine, public	qs_rho_methods::qs_rho_rebuild (rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
	rebuilds rho (if necessary allocating and initializing it)
subroutine, public	qs_rho_methods::qs_rho_update_rho (rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
	updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g this works for all ground state and ground state response methods
subroutine, public	qs_rho_methods::qs_rho_update_tddfpt (rho_struct, qs_env, pw_env_external, task_list_external, para_env_external, tddfpt_lri_env, tddfpt_lri_density)
	updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g
subroutine, public	qs_rho_methods::qs_rho_copy (rho_input, rho_output, auxbas_pw_pool, mspin)
	Allocate a density structure and fill it with data from an input structure SIZE(rho_input) == mspin == 1 direct copy SIZE(rho_input) == mspin == 2 direct copy of alpha and beta spin SIZE(rho_input) == 1 AND mspin == 2 copy rho/2 into alpha and beta spin.
subroutine, public	qs_rho_methods::qs_rho_scale_and_add (rhoa, rhob, alpha, beta)
	rhoa = alpha*rhoa+beta*rhob
subroutine, public	qs_rho_methods::duplicate_rho_type (rho_input, rho_output, qs_env)
	Duplicates a pointer physically.
subroutine, public	qs_rho_methods::allocate_rho_ao_imag_from_real (rho, qs_env)
	(Re-)allocates rho_ao_im from real part rho_ao