atom_sgp Module Reference

Data Types
type	atom_sgp_potential_type

Functions/Subroutines
subroutine, public	sgp_construction (sgp_pot, ecp_pot, upf_pot, orb_basis, error)
	...
subroutine, public	atom_sgp_construction (atom_info, input_section, iw)
	...
subroutine, public	fit_core_density_gaussians (r, rab, rho, alpha, coeff)
	Fit a tabulated core density without forming ill-conditioned normal equations. Column-normalized, radial least squares use a direct SVD. A broad Gaussian sequence resolves both the core and its smooth tail. Zero-density samples beyond the tabulated mesh prevent an unconstrained diffuse continuation.
subroutine, public	atom_sgp_release (sgp_pot)
	...

Function/Subroutine Documentation

sgp_construction()

subroutine, public atom_sgp::sgp_construction	(	type(atom_sgp_potential_type)	sgp_pot,
		type(atom_ecppot_type), optional	ecp_pot,
		type(atom_upfpot_type), optional	upf_pot,
		type(gto_basis_set_type), optional, pointer	orb_basis,
		real(kind=dp), dimension(6)	error )

...

Parameters

sgp_pot	...
ecp_pot	...
upf_pot	...
orb_basis	...
error	...

Definition at line 78 of file atom_sgp.F.

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atom_sgp_construction()

subroutine, public atom_sgp::atom_sgp_construction	(	type(atom_p_type), dimension(:, :), pointer	atom_info,
		type(section_vals_type), pointer	input_section,
		integer, intent(in)	iw )

...

Parameters

atom_info	...
input_section	...
iw	...

Definition at line 203 of file atom_sgp.F.

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fit_core_density_gaussians()

subroutine, public atom_sgp::fit_core_density_gaussians	(	real(dp), dimension(:), intent(in)	r,
		real(dp), dimension(:), intent(in)	rab,
		real(dp), dimension(:), intent(in)	rho,
		real(dp), dimension(:), intent(out), allocatable	alpha,
		real(dp), dimension(:), intent(out), allocatable	coeff )

Fit a tabulated core density without forming ill-conditioned normal equations. Column-normalized, radial least squares use a direct SVD. A broad Gaussian sequence resolves both the core and its smooth tail. Zero-density samples beyond the tabulated mesh prevent an unconstrained diffuse continuation.

Parameters

r	Radial grid in bohr.
rab	Radial mesh Jacobian dr/dj.
rho	True spherical density (without the 4*pi*r**2 prefactor).
alpha	Gaussian exponents in inverse square bohr.
coeff	Coefficients multiplying exp(-alpha*r**2).

Definition at line 748 of file atom_sgp.F.

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atom_sgp_release()

subroutine, public atom_sgp::atom_sgp_release

(

type(atom_sgp_potential_type)

sgp_pot

)

...

Parameters

sgp_pot

...

Definition at line 800 of file atom_sgp.F.

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