atom_xc Module Reference

routines that build the integrals of the Vxc potential calculated for the atomic code More...

Functions/Subroutines
subroutine, public	calculate_atom_zmp (ext_density, atom, lprint, xcmat)
	ZMP subroutine for the calculation of the effective constraint potential in the atomic code.
subroutine, public	calculate_atom_ext_vxc (vxc, atom, lprint, xcmat)
	ZMP subroutine for the scf external density from the external v_xc.
subroutine, public	calculate_atom_vxc_lda (xcmat, atom, xc_section)
	Calculate atomic exchange-correlation potential in spin-restricted case.
subroutine, public	calculate_atom_vxc_lsd (xcmata, xcmatb, atom, xc_section)
	Calculate atomic exchange-correlation potential in spin-polarized case.
subroutine, public	atom_vxc_lda (basis, pmat, maxl, xc_section, fexc, xcmat)
	Alternative subroutine that calculates atomic exchange-correlation potential in spin-restricted case.
subroutine, public	atom_vxc_lsd (basis, pmata, pmatb, maxl, xc_section, fexc, xcmata, xcmatb)
	Alternative subroutine that calculates atomic exchange-correlation potential in spin-polarized case.
subroutine, public	atom_dpot_lda (basis0, pmat0, basis1, pmat1, maxl, functional, dfexc, linxpar)
	Estimate the ADMM exchange energy correction term using a model exchange functional.

Detailed Description

routines that build the integrals of the Vxc potential calculated for the atomic code

Function/Subroutine Documentation

calculate_atom_zmp()

subroutine, public atom_xc::calculate_atom_zmp	(	real(kind=dp), dimension(:), intent(inout)	ext_density,
		type(atom_type), intent(inout)	atom,
		logical	lprint,
		type(opmat_type), optional, pointer	xcmat )

ZMP subroutine for the calculation of the effective constraint potential in the atomic code.

Parameters

ext_density	external electron density
atom	information about the atomic kind
lprint	save exchange-correlation potential to the file 'linear_potentials.dat'
xcmat	exchange-correlation potential matrix

Author

D. Varsano [danie.nosp@m.le.v.nosp@m.arsan.nosp@m.o@na.nosp@m.no.cn.nosp@m.r.it]

Definition at line 77 of file atom_xc.F.

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calculate_atom_ext_vxc()

subroutine, public atom_xc::calculate_atom_ext_vxc	(	real(kind=dp), dimension(:), intent(in)	vxc,
		type(atom_type), intent(inout)	atom,
		logical, intent(in)	lprint,
		type(opmat_type), intent(inout), optional, pointer	xcmat )

ZMP subroutine for the scf external density from the external v_xc.

Parameters

vxc	exchange-correlation potential
atom	information about the atomic kind
lprint	save exchange-correlation potential to the file 'linear_potentials.dat'
xcmat	exchange-correlation potential matrix

Author

D. Varsano [danie.nosp@m.le.v.nosp@m.arsan.nosp@m.o@na.nosp@m.no.cn.nosp@m.r.it]

Definition at line 147 of file atom_xc.F.

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calculate_atom_vxc_lda()

subroutine, public atom_xc::calculate_atom_vxc_lda	(	type(opmat_type), pointer	xcmat,
		type(atom_type), intent(inout)	atom,
		type(section_vals_type), pointer	xc_section )

Calculate atomic exchange-correlation potential in spin-restricted case.

Parameters

xcmat	exchange-correlation potential expressed in the atomic basis set
atom	information about the atomic kind
xc_section	XC input section

History

• 03.2010 extension of GTH pseudo-potential definition [Juerg Hutter]
• 02.2010 renamed to calculate_atom_vxc_lda() [Juerg Hutter]
• 08.2008 created [Juerg Hutter]

Definition at line 198 of file atom_xc.F.

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calculate_atom_vxc_lsd()

subroutine, public atom_xc::calculate_atom_vxc_lsd	(	type(opmat_type), pointer	xcmata,
		type(opmat_type), pointer	xcmatb,
		type(atom_type), intent(inout)	atom,
		type(section_vals_type), pointer	xc_section )

Calculate atomic exchange-correlation potential in spin-polarized case.

Parameters

xcmata	spin-alpha exchange-correlation potential matrix
xcmatb	spin-beta exchange-correlation potential matrix
atom	information about the atomic kind
xc_section	XC input section

History

• 02.2010 created [Juerg Hutter]

Definition at line 403 of file atom_xc.F.

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atom_vxc_lda()

subroutine, public atom_xc::atom_vxc_lda	(	type(atom_basis_type), pointer	basis,
		real(kind=dp), dimension(:, :, :), intent(in)	pmat,
		integer, intent(in)	maxl,
		type(section_vals_type), pointer	xc_section,
		real(kind=dp), intent(out)	fexc,
		real(kind=dp), dimension(:, :, :), intent(inout)	xcmat )

Alternative subroutine that calculates atomic exchange-correlation potential in spin-restricted case.

Parameters

basis	atomic basis set
pmat	density matrix
maxl	maximum angular momentum
xc_section	XC input section
fexc	exchange-correlation energy
xcmat	exchange-correlation potential matrix

History

• 07.2016 ADMM analysis [Juerg Hutter]

Definition at line 648 of file atom_xc.F.

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atom_vxc_lsd()

subroutine, public atom_xc::atom_vxc_lsd	(	type(atom_basis_type), pointer	basis,
		real(kind=dp), dimension(:, :, :), intent(in)	pmata,
		real(kind=dp), dimension(:, :, :), intent(in)	pmatb,
		integer, intent(in)	maxl,
		type(section_vals_type), pointer	xc_section,
		real(kind=dp), intent(out)	fexc,
		real(kind=dp), dimension(:, :, :), intent(inout)	xcmata,
		real(kind=dp), dimension(:, :, :), intent(inout)	xcmatb )

Alternative subroutine that calculates atomic exchange-correlation potential in spin-polarized case.

Parameters

basis	atomic basis set
pmata	spin-alpha density matrix
pmatb	spin-beta density matrix
maxl	maximum angular momentum
xc_section	XC input section
fexc	exchange-correlation energy
xcmata	spin-alpha exchange-correlation potential matrix
xcmatb	spin-beta exchange-correlation potential matrix

History

• 07.2016 ADMM analysis [Juerg Hutter]

Definition at line 799 of file atom_xc.F.

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atom_dpot_lda()

subroutine, public atom_xc::atom_dpot_lda	(	type(atom_basis_type), pointer	basis0,
		real(kind=dp), dimension(:, :, :), intent(in)	pmat0,
		type(atom_basis_type), pointer	basis1,
		real(kind=dp), dimension(:, :, :), intent(in)	pmat1,
		integer, intent(in)	maxl,
		character(len=*), intent(in)	functional,
		real(kind=dp), intent(out)	dfexc,
		real(kind=dp), dimension(:), intent(in), optional	linxpar )

Estimate the ADMM exchange energy correction term using a model exchange functional.

Parameters

basis0	reference atomic basis set
pmat0	reference density matrix
basis1	ADMM basis set
pmat1	ADMM density matrix
maxl	maxumum angular momentum
functional	name of the model exchange functional: "LINX" – linear extrapolation of the Slater exchange potential [?]
dfexc	exchange-correlation energy difference
linxpar	LINX parameters

History

• 07.2016 ADMM analysis [Juerg Hutter]

Definition at line 978 of file atom_xc.F.

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