CNEO soft nuclear densities on the global grid (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877) More...

Functions/Subroutines
subroutine, public	put_rhoz_cneo_s_on_grid (qs_env, rho0, rhoz_cneo_set, tot_rs_int)
	...

subroutine, public	rhoz_cneo_s_grid_create (pw_env, rho0_mpole)
	...

subroutine, public	integrate_vhgg_rspace (qs_env, v_rspace, para_env, calculate_forces, rhoz_cneo_set, kforce)
	...

Detailed Description

CNEO soft nuclear densities on the global grid (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877)

Function/Subroutine Documentation

subroutine, public qs_cneo_ggrid::put_rhoz_cneo_s_on_grid	(	type(qs_environment_type), pointer	qs_env,
		type(rho0_mpole_type), pointer	rho0,
		type(rhoz_cneo_type), dimension(:), pointer	rhoz_cneo_set,
		real(kind=dp), intent(out)	tot_rs_int
	)

...

Parameters

Definition at line 81 of file qs_cneo_ggrid.F.

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subroutine, public qs_cneo_ggrid::rhoz_cneo_s_grid_create	(	type(pw_env_type), pointer	pw_env,
		type(rho0_mpole_type), pointer	rho0_mpole
	)

...

Parameters

pw_env	...
rho0_mpole	...

Definition at line 303 of file qs_cneo_ggrid.F.

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subroutine, public qs_cneo_ggrid::integrate_vhgg_rspace	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), intent(in)	v_rspace,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	calculate_forces,
		type(rhoz_cneo_type), dimension(:), pointer	rhoz_cneo_set,
		real(kind=dp), intent(in), optional	kforce
	)

...

Parameters

Definition at line 353 of file qs_cneo_ggrid.F.

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