Support routines for integrals of the Vxc/Fxc/Gxc potentials calculated for the atomic density in the basis set of spherical primitives. More...

Data Types
type	tau_basis_cache_type

Functions/Subroutines
subroutine, public	evaluate_nlcc_primitive_fields (point, center, gth_potential, sgp_potential, rho, gradient, hessian)
	Evaluate an NLCC density and its first two Cartesian derivatives.
real(dp) function, public	gapw_atom_grid_support_radius (grid_atom, rho_h, rho_s, drho_h, drho_s, tau_h, tau_s)
	Compact support radius of one hard-minus-soft atom-grid field.
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	create_tau_basis_cache (tau_cache, grid_atom, basis_1c, harmonics)
	Precompute radial and angular factors for GAPW meta-GGA tau contractions.
subroutine, public	release_tau_basis_cache (tau_cache)
	Release precomputed GAPW meta-GGA tau factors.
subroutine, public	calc_tau_atom (tau_h, tau_s, rho_atom, tau_cache, nspins)
	Computes tau hard and soft on the atomic grids for meta-GGA calculations.
subroutine, public	calc_rho_nlcc (grid_atom, nspins, grad_func, ir, rho_nlcc, rho_h, rho_s, drho_nlcc, drho_h, drho_s)
	...
subroutine, public	gavxcgb_nogc (vxc_h, vxc_s, int_hh, int_ss, grid_atom, basis_1c, harmonics, nspins)
	...
subroutine, public	gavxcgb_gc (vxc_h, vxc_s, vxg_h, vxg_s, int_hh, int_ss, grid_atom, basis_1c, harmonics, nspins)
	...
subroutine, public	dgavtaudgb (vtau_h, vtau_s, int_hh, int_ss, tau_cache, nspins)
	Integrates 0.5 * grad_ga .dot. (V_tau * grad_gb) on the atomic grid for meta-GGA.
subroutine, public	calc_weight_function (fun, r2, order, alpha)
	Calculates the radial weight function for accurate XC integration.

Detailed Description

Support routines for integrals of the Vxc/Fxc/Gxc potentials calculated for the atomic density in the basis set of spherical primitives.

Function/Subroutine Documentation

◆ evaluate_nlcc_primitive_fields()

subroutine, public qs_vxc_atom_utils::evaluate_nlcc_primitive_fields	(	real(dp), dimension(3), intent(in)	point,
		real(dp), dimension(3), intent(in)	center,
		type(gth_potential_type), intent(in), pointer	gth_potential,
		type(sgp_potential_type), intent(in), pointer	sgp_potential,
		real(dp), intent(out)	rho,
		real(dp), dimension(3), intent(out)	gradient,
		real(dp), dimension(3, 3), intent(out)	hessian )

Evaluate an NLCC density and its first two Cartesian derivatives.

Parameters

point	evaluation point
center	pseudopotential center
gth_potential	optional GTH potential
sgp_potential	optional separable Gaussian potential
rho	core density
gradient	Cartesian density gradient
hessian	Cartesian density Hessian

Definition at line 68 of file qs_vxc_atom_utils.F.

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◆ gapw_atom_grid_support_radius()

real(dp) function, public qs_vxc_atom_utils::gapw_atom_grid_support_radius	(	type(grid_atom_type), pointer	grid_atom,
		real(dp), dimension(:, :, :), intent(in)	rho_h,
		real(dp), dimension(:, :, :), intent(in)	rho_s,
		real(dp), dimension(:, :, :, :), intent(in)	drho_h,
		real(dp), dimension(:, :, :, :), intent(in)	drho_s,
		real(dp), dimension(:, :, :), intent(in)	tau_h,
		real(dp), dimension(:, :, :), intent(in)	tau_s )

Compact support radius of one hard-minus-soft atom-grid field.

Parameters

grid_atom	radial and angular source grid
rho_h	hard one-center density values
rho_s	soft one-center density values
drho_h	hard one-center density-gradient values
drho_s	soft one-center density-gradient values
tau_h	hard one-center kinetic-energy-density values
tau_s	soft one-center kinetic-energy-density values

Returns: outermost radius required by any primitive hard-minus-soft field

Definition at line 156 of file qs_vxc_atom_utils.F.

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◆ calc_rho_angular()

subroutine, public qs_vxc_atom_utils::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 216 of file qs_vxc_atom_utils.F.

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◆ create_tau_basis_cache()

subroutine, public qs_vxc_atom_utils::create_tau_basis_cache	(	type(tau_basis_cache_type), intent(inout)	tau_cache,
		type(grid_atom_type), pointer	grid_atom,
		type(gto_basis_set_type), pointer	basis_1c,
		type(harmonics_atom_type), pointer	harmonics )

Precompute radial and angular factors for GAPW meta-GGA tau contractions.

Parameters

tau_cache	precomputed compact one-center gradient basis
grid_atom	atom-centered integration grid
basis_1c	GAPW one-center basis
harmonics	spherical harmonics on the atom-centered grid

Definition at line 329 of file qs_vxc_atom_utils.F.

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◆ release_tau_basis_cache()

subroutine, public qs_vxc_atom_utils::release_tau_basis_cache ( type(tau_basis_cache_type), intent(inout) tau_cache )

Release precomputed GAPW meta-GGA tau factors.

Parameters

tau_cache precomputed compact one-center gradient basis

Definition at line 401 of file qs_vxc_atom_utils.F.

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◆ calc_tau_atom()

subroutine, public qs_vxc_atom_utils::calc_tau_atom	(	real(dp), dimension(:, :, :), intent(inout)	tau_h,
		real(dp), dimension(:, :, :), intent(inout)	tau_s,
		type(rho_atom_type), pointer	rho_atom,
		type(tau_basis_cache_type), intent(in)	tau_cache,
		integer, intent(in)	nspins )

Computes tau hard and soft on the atomic grids for meta-GGA calculations.

Parameters

tau_h	the hard part of tau
tau_s	the soft part of tau
rho_atom	atom-centered density matrices
tau_cache	precomputed compact one-center gradient basis
nspins	number of spin channels

Note: This is a rewrite to correct a meta-GGA GAPW bug. This is more brute force than the original, which was done along in qs_rho_atom_methods.F, but makes sure that no corner is cut in terms of accuracy (A. Bussy)

Definition at line 429 of file qs_vxc_atom_utils.F.

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◆ calc_rho_nlcc()

subroutine, public qs_vxc_atom_utils::calc_rho_nlcc	(	type(grid_atom_type), pointer	grid_atom,
		integer, intent(in)	nspins,
		logical, intent(in)	grad_func,
		integer, intent(in)	ir,
		real(kind=dp), dimension(:)	rho_nlcc,
		real(kind=dp), dimension(:, :, :), pointer	rho_h,
		real(kind=dp), dimension(:, :, :), pointer	rho_s,
		real(kind=dp), dimension(:)	drho_nlcc,
		real(kind=dp), dimension(:, :, :, :), pointer	drho_h,
		real(kind=dp), dimension(:, :, :, :), pointer	drho_s )

...

Parameters

grid_atom	...
nspins	...
grad_func	...
ir	...
rho_nlcc	...
rho_h	...
rho_s	...
drho_nlcc	...
drho_h	...
drho_s	...

Definition at line 514 of file qs_vxc_atom_utils.F.

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◆ gavxcgb_nogc()

subroutine, public qs_vxc_atom_utils::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 594 of file qs_vxc_atom_utils.F.

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◆ gavxcgb_gc()

subroutine, public qs_vxc_atom_utils::gavxcgb_gc	(	real(dp), dimension(:, :, :), pointer	vxc_h,
		real(dp), dimension(:, :, :), pointer	vxc_s,
		real(dp), dimension(:, :, :, :), pointer	vxg_h,
		real(dp), dimension(:, :, :, :), pointer	vxg_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	...
vxg_h	...
vxg_s	...
int_hh	...
int_ss	...
grid_atom	...
basis_1c	...
harmonics	...
nspins	...

Definition at line 757 of file qs_vxc_atom_utils.F.

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◆ dgavtaudgb()

subroutine, public qs_vxc_atom_utils::dgavtaudgb	(	real(dp), dimension(:, :, :), pointer	vtau_h,
		real(dp), dimension(:, :, :), pointer	vtau_s,
		type(rho_atom_coeff), dimension(:), pointer	int_hh,
		type(rho_atom_coeff), dimension(:), pointer	int_ss,
		type(tau_basis_cache_type), intent(in)	tau_cache,
		integer, intent(in)	nspins )

Integrates 0.5 * grad_ga .dot. (V_tau * grad_gb) on the atomic grid for meta-GGA.

Parameters

vtau_h	the hard tau potential
vtau_s	the soft tau potential
int_hh	hard one-center matrix contribution
int_ss	soft one-center matrix contribution
tau_cache	precomputed compact one-center gradient basis
nspins	number of spin channels

Note: This is a rewrite to correct meta-GGA GAPW bug. This is more brute force than the original but makes sure that no corner is cut in terms of accuracy (A. Bussy)

Definition at line 1011 of file qs_vxc_atom_utils.F.

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◆ calc_weight_function()

subroutine, public qs_vxc_atom_utils::calc_weight_function	(	real(dp), dimension(:), intent(inout)	fun,
		real(dp), dimension(:), intent(in)	r2,
		integer, intent(in)	order,
		real(dp), intent(in)	alpha )

Calculates the radial weight function for accurate XC integration.

Parameters

fun	The weight function
r2	Radial values of the grid (squared)
order	Polynomial order (2n)
alpha	Gaussian exponent

Definition at line 1107 of file qs_vxc_atom_utils.F.

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Data Types

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ evaluate_nlcc_primitive_fields()

◆ gapw_atom_grid_support_radius()

◆ calc_rho_angular()

◆ create_tau_basis_cache()

◆ release_tau_basis_cache()

◆ calc_tau_atom()

◆ calc_rho_nlcc()

◆ gavxcgb_nogc()

◆ gavxcgb_gc()

◆ dgavtaudgb()

◆ calc_weight_function()