qs_vxc Module Reference

Functions/Subroutines
subroutine, public	qs_vxc_create (ks_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, just_energy, edisp, dispersion_env, adiabatic_rescale_factor, pw_env_external, native_skala_atom_force, qs_env_external, native_gapw_composite_override, native_skala_defer_to_atom_composite)
	calculates and allocates the xc potential, already reducing it to the dependence on rho and the one on tau
subroutine, public	qs_xc_density (ks_env, rho_struct, xc_section, dispersion_env, xc_ener, xc_den, exc, vxc, vtau)
	calculates the XC density: E_xc(r) - V_xc(r)*rho(r) or E_xc(r)/rho(r)

Detailed Description

History

refactoring 03-2011 [MI]

Author

MI

Function/Subroutine Documentation

qs_vxc_create()

subroutine, public qs_vxc::qs_vxc_create	(	type(qs_ks_env_type), pointer	ks_env,
		type(qs_rho_type), pointer	rho_struct,
		type(section_vals_type), pointer	xc_section,
		type(pw_r3d_rs_type), dimension(:), pointer	vxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	vxc_tau,
		real(kind=dp), intent(out)	exc,
		logical, intent(in), optional	just_energy,
		real(kind=dp), intent(out), optional	edisp,
		type(qs_dispersion_type), optional, pointer	dispersion_env,
		real(kind=dp), intent(in), optional	adiabatic_rescale_factor,
		type(pw_env_type), optional, pointer	pw_env_external,
		real(kind=dp), dimension(:, :), intent(out), optional	native_skala_atom_force,
		type(qs_environment_type), optional, pointer	qs_env_external,
		logical, intent(in), optional	native_gapw_composite_override,
		logical, intent(in), optional	native_skala_defer_to_atom_composite )

calculates and allocates the xc potential, already reducing it to the dependence on rho and the one on tau

Parameters

ks_env	to get all the needed things
rho_struct	density for which v_xc is calculated
xc_section	...
vxc_rho	will contain the v_xc part that depend on rho (if one of the chosen xc functionals has it it is allocated and you are responsible for it)
vxc_tau	will contain the kinetic tau part of v_xc (if one of the chosen xc functionals has it it is allocated and you are responsible for it)
exc	...
just_energy	if true calculates just the energy, and does not allocate v_*_rspace
edisp	...
dispersion_env	...
adiabatic_rescale_factor	...
pw_env_external	external plane wave environment
native_skala_atom_force	...
qs_env_external	parent Quickstep environment for GAPW reconstruction
native_gapw_composite_override	...
native_skala_defer_to_atom_composite	prepare VXC storage while deferring the native SKALA evaluation to the atom-centered GAPW composite path

History

• 05.2002 modified to use the mp_allgather function each pe computes only part of the grid and this is broadcasted to all instead of summed. This scales significantly better (e.g. factor 3 on 12 cpus 32 H2O) [Joost VdV]
• moved to qs_ks_methods [fawzi]
• sic alterations [Joost VandeVondele]

Author

Fawzi Mohamed

Definition at line 114 of file qs_vxc.F.

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qs_xc_density()

subroutine, public qs_vxc::qs_xc_density	(	type(qs_ks_env_type), pointer	ks_env,
		type(qs_rho_type), pointer	rho_struct,
		type(section_vals_type), pointer	xc_section,
		type(qs_dispersion_type), optional, pointer	dispersion_env,
		type(pw_r3d_rs_type), intent(inout), optional	xc_ener,
		type(pw_r3d_rs_type), intent(inout), optional	xc_den,
		type(pw_r3d_rs_type), optional	exc,
		type(pw_r3d_rs_type), dimension(:), optional	vxc,
		type(pw_r3d_rs_type), dimension(:), optional	vtau )

calculates the XC density: E_xc(r) - V_xc(r)*rho(r) or E_xc(r)/rho(r)

Parameters

ks_env	to get all the needed things
rho_struct	density
xc_section	...
dispersion_env	...
xc_ener	will contain the xc energy density E_xc(r) - V_xc(r)*rho(r)
xc_den	will contain the xc energy density E_xc(r)/rho(r)
exc	will contain the xc energy density E_xc(r)
vxc	...
vtau	...

Author

JGH

Definition at line 1218 of file qs_vxc.F.

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