qs_vxc_atom Module Reference

routines that build the integrals of the Vxc potential calculated for the atomic density in the basis set of spherical primitives More...

Functions/Subroutines
subroutine, public	calculate_vxc_atom (qs_env, energy_only, exc1, adiabatic_rescale_factor, kind_set_external, rho_atom_set_external, xc_section_external)
	...
subroutine, public	calculate_vxc_atom_epr (qs_env, exc1, gradient_atom_set)
	...
subroutine, public	calculate_xc_2nd_deriv_atom (rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, do_tddfpt2, do_triplet, do_sf, kind_set_external)
	...
subroutine, public	calculate_gfxc_atom (qs_env, rho0_atom_set, rho1_atom_set, rho2_atom_set, kind_set, xc_section, is_triplet, accuracy)
	...
subroutine, public	gfxc_atom_diff (qs_env, rho0_atom_set, rho1_atom_set, rho2_atom_set, kind_set, xc_section, is_triplet, accuracy, epsrho)
	...
subroutine, public	calc_rho_angular (grid_atom, harmonics, nspins, grad_func, ir, r_h, r_s, rho_h, rho_s, dr_h, dr_s, r_h_d, r_s_d, drho_h, drho_s)
	...
subroutine, public	gavxcgb_nogc (vxc_h, vxc_s, int_hh, int_ss, grid_atom, basis_1c, harmonics, nspins)
	...

Detailed Description

routines that build the integrals of the Vxc potential calculated for the atomic density in the basis set of spherical primitives

Function/Subroutine Documentation

calculate_vxc_atom()

subroutine, public qs_vxc_atom::calculate_vxc_atom	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	energy_only,
		real(dp), intent(inout)	exc1,
		real(dp), intent(in), optional	adiabatic_rescale_factor,
		type(qs_kind_type), dimension(:), optional, pointer	kind_set_external,
		type(rho_atom_type), dimension(:), optional, pointer	rho_atom_set_external,
		type(section_vals_type), optional, pointer	xc_section_external
	)

...

Parameters

qs_env	...
energy_only	...
exc1	the on-body ex energy contribution
adiabatic_rescale_factor	...
kind_set_external	provides a non-default kind_set to use
rho_atom_set_external	provides a non-default atomic density set to use
xc_section_external	provides an external non-default XC

Definition at line 83 of file qs_vxc_atom.F.

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calculate_vxc_atom_epr()

subroutine, public qs_vxc_atom::calculate_vxc_atom_epr	(	type(qs_environment_type), pointer	qs_env,
		real(dp), intent(inout)	exc1,
		type(nablavks_atom_type), dimension(:), pointer	gradient_atom_set
	)

...

Parameters

qs_env	...
exc1	the on-body ex energy contribution
gradient_atom_set	...

Definition at line 403 of file qs_vxc_atom.F.

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calculate_xc_2nd_deriv_atom()

subroutine, public qs_vxc_atom::calculate_xc_2nd_deriv_atom	(	type(rho_atom_type), dimension(:), pointer	rho_atom_set,
		type(rho_atom_type), dimension(:), pointer	rho1_atom_set,
		type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	xc_section,
		type(mp_para_env_type), intent(in)	para_env,
		logical, intent(in), optional	do_tddfpt2,
		logical, intent(in), optional	do_triplet,
		logical, intent(in), optional	do_sf,
		type(qs_kind_type), dimension(:), optional, pointer	kind_set_external
	)

...

Parameters

rho_atom_set	...
rho1_atom_set	...
qs_env	...
xc_section	...
para_env	...
do_tddfpt2	New implementation of TDDFT.
do_triplet	...
do_sf	...
kind_set_external	...

Definition at line 725 of file qs_vxc_atom.F.

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calculate_gfxc_atom()

subroutine, public qs_vxc_atom::calculate_gfxc_atom	(	type(qs_environment_type), pointer	qs_env,
		type(rho_atom_type), dimension(:), pointer	rho0_atom_set,
		type(rho_atom_type), dimension(:), pointer	rho1_atom_set,
		type(rho_atom_type), dimension(:), pointer	rho2_atom_set,
		type(qs_kind_type), dimension(:), pointer	kind_set,
		type(section_vals_type), optional, pointer	xc_section,
		logical, intent(in)	is_triplet,
		integer, intent(in)	accuracy
	)

...

Parameters

qs_env	...
rho0_atom_set	...
rho1_atom_set	...
rho2_atom_set	...
kind_set	...
xc_section	...
is_triplet	...
accuracy	...

Definition at line 1023 of file qs_vxc_atom.F.

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gfxc_atom_diff()

subroutine, public qs_vxc_atom::gfxc_atom_diff	(	type(qs_environment_type), pointer	qs_env,
		type(rho_atom_type), dimension(:), pointer	rho0_atom_set,
		type(rho_atom_type), dimension(:), pointer	rho1_atom_set,
		type(rho_atom_type), dimension(:), pointer	rho2_atom_set,
		type(qs_kind_type), dimension(:), pointer	kind_set,
		type(section_vals_type), optional, pointer	xc_section,
		logical, intent(in)	is_triplet,
		integer, intent(in)	accuracy,
		real(kind=dp), intent(in)	epsrho
	)

...

Parameters

qs_env	...
rho0_atom_set	...
rho1_atom_set	...
rho2_atom_set	...
kind_set	...
xc_section	...
is_triplet	...
accuracy	...
epsrho	...

Definition at line 1423 of file qs_vxc_atom.F.

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calc_rho_angular()

subroutine, public qs_vxc_atom::calc_rho_angular	(	type(grid_atom_type), pointer	grid_atom,
		type(harmonics_atom_type), pointer	harmonics,
		integer, intent(in)	nspins,
		logical, intent(in)	grad_func,
		integer, intent(in)	ir,
		type(rho_atom_coeff), dimension(:), pointer	r_h,
		type(rho_atom_coeff), dimension(:), pointer	r_s,
		real(kind=dp), dimension(:, :, :), pointer	rho_h,
		real(kind=dp), dimension(:, :, :), pointer	rho_s,
		type(rho_atom_coeff), dimension(:), pointer	dr_h,
		type(rho_atom_coeff), dimension(:), pointer	dr_s,
		type(rho_atom_coeff), dimension(:, :), pointer	r_h_d,
		type(rho_atom_coeff), dimension(:, :), pointer	r_s_d,
		real(kind=dp), dimension(:, :, :, :), pointer	drho_h,
		real(kind=dp), dimension(:, :, :, :), pointer	drho_s
	)

...

Parameters

grid_atom	...
harmonics	...
nspins	...
grad_func	...
ir	...
r_h	...
r_s	...
rho_h	...
rho_s	...
dr_h	...
dr_s	...
r_h_d	...
r_s_d	...
drho_h	...
drho_s	...

Definition at line 1804 of file qs_vxc_atom.F.

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gavxcgb_nogc()

subroutine, public qs_vxc_atom::gavxcgb_nogc	(	real(dp), dimension(:, :, :), pointer	vxc_h,
		real(dp), dimension(:, :, :), pointer	vxc_s,
		type(rho_atom_coeff), dimension(:), pointer	int_hh,
		type(rho_atom_coeff), dimension(:), pointer	int_ss,
		type(grid_atom_type), pointer	grid_atom,
		type(gto_basis_set_type), pointer	basis_1c,
		type(harmonics_atom_type), pointer	harmonics,
		integer, intent(in)	nspins
	)

...

Parameters

vxc_h	...
vxc_s	...
int_hh	...
int_ss	...
grid_atom	...
basis_1c	...
harmonics	...
nspins	...

Definition at line 2223 of file qs_vxc_atom.F.

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