atom_operators Module Reference

Calculate the atomic operator matrices. More...

Functions/Subroutines
subroutine, public	atom_int_setup (integrals, basis, potential, eri_coulomb, eri_exchange, all_nu)
	Set up atomic integrals.
subroutine, public	atom_ppint_setup (integrals, basis, potential)
	...
subroutine, public	atom_relint_setup (integrals, basis, reltyp, zcore, alpha)
	...
subroutine, public	atom_basis_projection_overlap (ovlap, basis_a, basis_b)
	Calculate overlap matrix between two atomic basis sets.
subroutine, public	atom_int_release (integrals)
	Release memory allocated for atomic integrals (valence electrons).
subroutine, public	atom_ppint_release (integrals)
	Release memory allocated for atomic integrals (core electrons).
subroutine, public	atom_relint_release (integrals)
	Release memory allocated for atomic integrals (relativistic effects).
subroutine, public	calculate_model_potential (modpot, grid, zcore)
	Calculate model potential. It is useful to guess atomic orbitals.

Detailed Description

Calculate the atomic operator matrices.

Author

jgh

Date

03.03.2008

Version

1.0

Function/Subroutine Documentation

atom_int_setup()

subroutine, public atom_operators::atom_int_setup	(	type(atom_integrals), intent(inout)	integrals,
		type(atom_basis_type), intent(inout)	basis,
		type(atom_potential_type), intent(in), optional	potential,
		logical, intent(in), optional	eri_coulomb,
		logical, intent(in), optional	eri_exchange,
		logical, intent(in), optional	all_nu
	)

Set up atomic integrals.

Parameters

integrals	atomic integrals
basis	atomic basis set
potential	pseudo-potential
eri_coulomb	setup one-centre Coulomb Electron Repulsion Integrals
eri_exchange	setup one-centre exchange Electron Repulsion Integrals
all_nu	compute integrals for all even integer parameters [0 .. 2*l] REDUNDANT, AS THIS SUBROUTINE IS NEVER INVOKED WITH all_nu = .TRUE.

Definition at line 61 of file atom_operators.F.

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atom_ppint_setup()

subroutine, public atom_operators::atom_ppint_setup	(	type(atom_integrals), intent(inout)	integrals,
		type(atom_basis_type), intent(inout)	basis,
		type(atom_potential_type), intent(in)	potential
	)

...

Parameters

integrals	...
basis	...
potential	...

Definition at line 335 of file atom_operators.F.

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atom_relint_setup()

subroutine, public atom_operators::atom_relint_setup	(	type(atom_integrals), intent(inout)	integrals,
		type(atom_basis_type), intent(inout)	basis,
		integer, intent(in)	reltyp,
		real(dp), intent(in)	zcore,
		real(dp), intent(in), optional	alpha
	)

...

Parameters

integrals	...
basis	...
reltyp	...
zcore	...
alpha	...

Definition at line 800 of file atom_operators.F.

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atom_basis_projection_overlap()

subroutine, public atom_operators::atom_basis_projection_overlap	(	real(kind=dp), dimension(:, :, 0:), intent(out)	ovlap,
		type(atom_basis_type), intent(in)	basis_a,
		type(atom_basis_type), intent(in)	basis_b
	)

Calculate overlap matrix between two atomic basis sets.

Parameters

ovlap	overlap matrix <chi_{a,l} | chi_{b,l}>
basis_a	first basis set
basis_b	second basis set

Definition at line 1034 of file atom_operators.F.

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atom_int_release()

subroutine, public atom_operators::atom_int_release

(

type(atom_integrals), intent(inout)

integrals

)

Release memory allocated for atomic integrals (valence electrons).

Parameters

integrals

atomic integrals

Definition at line 1106 of file atom_operators.F.

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atom_ppint_release()

subroutine, public atom_operators::atom_ppint_release

(

type(atom_integrals), intent(inout)

integrals

)

Release memory allocated for atomic integrals (core electrons).

Parameters

integrals

atomic integrals

Definition at line 1143 of file atom_operators.F.

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atom_relint_release()

subroutine, public atom_operators::atom_relint_release

(

type(atom_integrals), intent(inout)

integrals

)

Release memory allocated for atomic integrals (relativistic effects).

Parameters

integrals

atomic integrals

Definition at line 1164 of file atom_operators.F.

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calculate_model_potential()

subroutine, public atom_operators::calculate_model_potential	(	real(dp), dimension(:), intent(inout)	modpot,
		type(grid_atom_type), intent(in)	grid,
		real(dp), intent(in)	zcore
	)

Calculate model potential. It is useful to guess atomic orbitals.

Parameters

modpot	model potential
grid	atomic radial grid
zcore	nuclear charge

Definition at line 1185 of file atom_operators.F.

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