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	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 200 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 766 of file atom_sgp.F.

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