qs_fxc Module Reference

Setup Routine for Fxc Potentials. More...

Functions/Subroutines
subroutine, public	qs_fxc_create (qs_env, rho0_struct, rho1_struct, rho0_atom_set, xc_section, do_onecenter, fxc_rho, fxc_tau, rho1_atom_set, do_scale, is_triplet, spinflip, no_weights, uf_grid_results, pw_env_ext, kind_set_external, para_env_external, dispersion_env, compute_virial, virial_xc)
	...
subroutine, public	qs_fxc_prep (qs_env, rho0_struct, xc_rho_set, xc_deriv_set, xc_section, pw_env_ext, is_triplet)
	...
subroutine, public	qs_fxc_apply (qs_env, xc_deriv_set, xc_rho_set, rho1_struct, rho0_atom_set, xc_section, do_onecenter, fxc_rho, fxc_tau, rho1_atom_set, do_scale, is_triplet, spinflip, pw_env_ext, kind_set_external, para_env_external, compute_virial, virial_xc)
	...
subroutine, public	qs_fxc_fdiff (qs_env, rho0_struct, rho1_struct, xc_section, accuracy, fxc_rho, fxc_tau, is_triplet, spinflip)
	...

Detailed Description

Setup Routine for Fxc Potentials.

History

init 17.03.2020 complete refactoring 08.2026

Author

JGH

Function/Subroutine Documentation

qs_fxc_create()

subroutine, public qs_fxc::qs_fxc_create	(	type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), pointer	rho0_struct,
		type(qs_rho_type), pointer	rho1_struct,
		type(rho_atom_type), dimension(:), pointer	rho0_atom_set,
		type(section_vals_type), pointer	xc_section,
		logical, intent(in)	do_onecenter,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_tau,
		type(rho_atom_type), dimension(:), pointer	rho1_atom_set,
		logical, intent(in), optional	do_scale,
		logical, intent(in), optional	is_triplet,
		logical, intent(in), optional	spinflip,
		logical, intent(in), optional	no_weights,
		logical, intent(in), optional	uf_grid_results,
		type(pw_env_type), optional, pointer	pw_env_ext,
		type(qs_kind_type), dimension(:), optional, pointer	kind_set_external,
		type(mp_para_env_type), intent(in), optional	para_env_external,
		type(qs_dispersion_type), optional, pointer	dispersion_env,
		logical, intent(in), optional	compute_virial,
		real(kind=dp), dimension(3, 3), intent(inout), optional	virial_xc )

...

Parameters

qs_env	...
rho0_struct	...
rho1_struct	...
rho0_atom_set	...
xc_section	...
do_onecenter	...
fxc_rho	...
fxc_tau	...
rho1_atom_set	...
do_scale	...
is_triplet	...
spinflip	...
no_weights	...
uf_grid_results	...
pw_env_ext	...
kind_set_external	...
para_env_external	...
dispersion_env	...
compute_virial	...
virial_xc	...

Definition at line 103 of file qs_fxc.F.

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qs_fxc_prep()

subroutine, public qs_fxc::qs_fxc_prep	(	type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), pointer	rho0_struct,
		type(xc_rho_set_type)	xc_rho_set,
		type(xc_derivative_set_type)	xc_deriv_set,
		type(section_vals_type), pointer	xc_section,
		type(pw_env_type), optional, pointer	pw_env_ext,
		logical, intent(in), optional	is_triplet )

...

Parameters

qs_env	...
rho0_struct	...
xc_rho_set	...
xc_deriv_set	...
xc_section	...
pw_env_ext	...
is_triplet	...

Definition at line 536 of file qs_fxc.F.

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qs_fxc_apply()

subroutine, public qs_fxc::qs_fxc_apply	(	type(qs_environment_type), pointer	qs_env,
		type(xc_derivative_set_type)	xc_deriv_set,
		type(xc_rho_set_type)	xc_rho_set,
		type(qs_rho_type), pointer	rho1_struct,
		type(rho_atom_type), dimension(:), pointer	rho0_atom_set,
		type(section_vals_type), pointer	xc_section,
		logical, intent(in)	do_onecenter,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_tau,
		type(rho_atom_type), dimension(:), pointer	rho1_atom_set,
		logical, intent(in), optional	do_scale,
		logical, intent(in), optional	is_triplet,
		logical, intent(in), optional	spinflip,
		type(pw_env_type), optional, pointer	pw_env_ext,
		type(qs_kind_type), dimension(:), optional, pointer	kind_set_external,
		type(mp_para_env_type), intent(in), optional	para_env_external,
		logical, intent(in), optional	compute_virial,
		real(kind=dp), dimension(3, 3), intent(inout), optional	virial_xc )

...

Parameters

qs_env	...
xc_deriv_set	...
xc_rho_set	...
rho1_struct	...
rho0_atom_set	...
xc_section	...
do_onecenter	...
fxc_rho	...
fxc_tau	...
rho1_atom_set	...
do_scale	...
is_triplet	...
spinflip	...
pw_env_ext	...
kind_set_external	...
para_env_external	...
compute_virial	...
virial_xc	...

Definition at line 709 of file qs_fxc.F.

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qs_fxc_fdiff()

subroutine, public qs_fxc::qs_fxc_fdiff	(	type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), pointer	rho0_struct,
		type(qs_rho_type), pointer	rho1_struct,
		type(section_vals_type), pointer	xc_section,
		integer, intent(in)	accuracy,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	fxc_tau,
		logical, intent(in), optional	is_triplet,
		logical, intent(in), optional	spinflip )

...

Parameters

qs_env	...
rho0_struct	...
rho1_struct	...
xc_section	...
accuracy	...
fxc_rho	...
fxc_tau	...
is_triplet	...
spinflip	...

https://en.wikipedia.org/wiki/Finite_difference_coefficient

Derivative Accuracy 4 3 2 1 0 1 2 3 4

1 2 -1/2 0 1/2 4 1/12 -2/3 0 2/3 -1/12 6 -1/60 3/20 -3/4 0 3/4 -3/20 1/60

8 1/280 -4/105 1/5 -4/5 0 4/5 -1/5 4/105 -1/280

2 2 1 -2 1 4 -1/12 4/3 -5/2 4/3 -1/12 6 1/90 -3/20 3/2 -49/18 3/2 -3/20 1/90

8 -1/560 8/315 -1/5 8/5 -205/72 8/5 -1/5 8/315 -1/560

Definition at line 1061 of file qs_fxc.F.