xc_atom Module Reference

Functions/Subroutines
subroutine, public	vxc_of_r_new (xc_fun_section, rho_set, deriv_set, deriv_order, needs, w, lsd, na, nr, exc, vxc, vxg, vtau, energy_only, epr_xc, adiabatic_rescale_factor)
	... More...
subroutine, public	xc_2nd_deriv_of_r (rho_set, rho1_set, xc_section, deriv_set, w, vxc, vxg, do_triplet)
	... More...
subroutine, public	xc_rho_set_atom_update (rho_set, needs, nspins, bo)
	... More...
subroutine, public	fill_rho_set (rho_set, lsd, nspins, needs, rho, drho, tau, na, ir)
	... More...

Function/Subroutine Documentation

vxc_of_r_new()

subroutine, public xc_atom::vxc_of_r_new	(	type(section_vals_type), pointer	xc_fun_section,
		type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	deriv_order,
		type(xc_rho_cflags_type), intent(in)	needs,
		real(dp), dimension(:, :), pointer	w,
		logical, intent(in)	lsd,
		integer, intent(in)	na,
		integer, intent(in)	nr,
		real(dp)	exc,
		real(dp), dimension(:, :, :), pointer	vxc,
		real(dp), dimension(:, :, :, :), pointer	vxg,
		real(dp), dimension(:, :, :), pointer	vtau,
		logical, intent(in), optional	energy_only,
		logical, intent(in), optional	epr_xc,
		real(dp), intent(in), optional	adiabatic_rescale_factor
	)

...

Parameters

xc_fun_section	...
rho_set	...
deriv_set	...
deriv_order	...
needs	...
w	...
lsd	...
na	...
nr	...
exc	...
vxc	...
vxg	...
vtau	...
energy_only	...
epr_xc	...
adiabatic_rescale_factor	...

Definition at line 62 of file xc_atom.F.

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xc_2nd_deriv_of_r()

subroutine, public xc_atom::xc_2nd_deriv_of_r	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_rho_set_type), intent(in)	rho1_set,
		type(section_vals_type), pointer	xc_section,
		type(xc_derivative_set_type), intent(inout)	deriv_set,
		real(dp), dimension(:, :), pointer	w,
		real(dp), dimension(:, :, :), pointer, contiguous	vxc,
		real(dp), dimension(:, :, :, :), pointer	vxg,
		logical, intent(in), optional	do_triplet
	)

...

Parameters

rho_set	...
rho1_set	...
xc_section	...
deriv_set	...
w	...
vxc	...
vxg	...
do_triplet	...

Definition at line 343 of file xc_atom.F.

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xc_rho_set_atom_update()

subroutine, public xc_atom::xc_rho_set_atom_update	(	type(xc_rho_set_type), intent(inout)	rho_set,
		type(xc_rho_cflags_type), intent(in)	needs,
		integer, intent(in)	nspins,
		integer, dimension(2, 3), intent(in)	bo
	)

...

Parameters

rho_set	...
needs	...
nspins	...
bo	...

Definition at line 431 of file xc_atom.F.

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fill_rho_set()

subroutine, public xc_atom::fill_rho_set	(	type(xc_rho_set_type), intent(inout)	rho_set,
		logical, intent(in)	lsd,
		integer, intent(in)	nspins,
		type(xc_rho_cflags_type), intent(in)	needs,
		real(dp), dimension(:, :, :), intent(in)	rho,
		real(dp), dimension(:, :, :, :), intent(in)	drho,
		real(dp), dimension(:, :, :), intent(in)	tau,
		integer, intent(in)	na,
		integer, intent(in)	ir
	)

...

Parameters

rho_set	...
lsd	...
nspins	...
needs	...
rho	...
drho	...
tau	...
na	...
ir	...

Definition at line 591 of file xc_atom.F.

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