Some basic routines for atomic calculations. More...

Functions/Subroutines
subroutine, public	atom_set_occupation (ostring, occupation, wfnocc, multiplicity)
	Set occupation of atomic orbitals. More...

pure integer function, public	get_maxl_occ (occupation)
	Return the maximum orbital quantum number of occupied orbitals. More...

pure integer function, dimension(0:lmat), public	get_maxn_occ (occupation)
	Return the maximum principal quantum number of occupied orbitals. More...

pure subroutine, public	atom_denmat (pmat, wfn, nbas, occ, maxl, maxn)
	Calculate a density matrix using atomic orbitals. More...

subroutine, public	atom_density (density, pmat, basis, maxl, typ, rr)
	Map the electron density on an atomic radial grid. More...

subroutine, public	atom_write_zmp_restart (atom)
	ZMP subroutine to write external restart file. More...

subroutine, public	atom_read_zmp_restart (atom, doguess, iw)
	ZMP subroutine to read external restart file. More...

subroutine, public	atom_read_external_density (density, atom, iw)
	ZMP subroutine to read external density from linear grid of density matrix. More...

subroutine, public	atom_read_external_vxc (vxc, atom, iw)
	ZMP subroutine to read external v_xc in the atomic code. More...

pure subroutine, public	atom_orbital_charge (charge, wfn, rcov, l, basis)
	... More...

subroutine, public	atom_core_density (corden, potential, typ, rr)
	... More...

pure subroutine, public	atom_local_potential (locpot, gthpot, rr)
	... More...

pure subroutine, public	atom_orbital_max (rmax, wfn, rcov, l, basis)
	... More...

pure subroutine, public	atom_orbital_nodes (node, wfn, rcov, l, basis)
	... More...

pure subroutine, public	atom_wfnr0 (value, wfn, basis)
	... More...

subroutine, public	atom_solve (hmat, umat, orb, ener, nb, nv, maxl)
	Solve the generalised eigenproblem for every angular momentum. More...

subroutine, public	coulomb_potential_numeric (cpot, density, grid)
	Numerically compute the Coulomb potential on an atomic radial grid. More...

subroutine, public	coulomb_potential_analytic (cpot, pmat, basis, grid, maxl)
	Analytically compute the Coulomb potential on an atomic radial grid. More...

subroutine, public	exchange_numeric (kmat, state, occ, wfn, basis, hfx_pot)
	Calculate the exchange potential numerically. More...

subroutine, public	exchange_semi_analytic (kmat, state, occ, wfn, basis, hfx_pot)
	Calculate the exchange potential semi-analytically. More...

pure real(kind=dp) function, public	atom_trace (opmat, pmat)
	Compute Trace[opmat * pmat] == Trace[opmat * pmat^T] . More...

subroutine, public	numpot_matrix (imat, cpot, basis, derivatives)
	Calculate a potential matrix by integrating the potential on an atomic radial grid. More...

pure subroutine, public	ceri_contract (jmat, erint, pmat, nsize, all_nu)
	Contract Coulomb Electron Repulsion Integrals. More...

pure subroutine, public	eeri_contract (kmat, erint, pmat, nsize)
	Contract exchange Electron Repulsion Integrals. More...

pure subroutine, public	err_matrix (emat, demax, kmat, pmat, umat, upmat, nval, nbs)
	Calculate the error matrix for each angular momentum. More...

subroutine, public	slater_density (density1, density2, zcore, state, grid)
	Calculate Slater density on a radial grid. More...

pure subroutine, public	wigner_slater_functional (rho, vxc)
	Calculate the functional derivative of the Wigner (correlation) - Slater (exchange) density functional. More...

pure logical function, public	atom_consistent_method (method, multiplicity)
	Check that the atomic multiplicity is consistent with the electronic structure method. More...

subroutine, public	get_rho0 (atom, rho0)
	Calculate the total electron density at R=0. More...

subroutine, public	atom_condnumber (basis, crad, iw)
	Print condition numbers of the given atomic basis set. More...

subroutine, public	atom_completeness (basis, zv, iw)
	Estimate completeness of the given atomic basis set. More...

subroutine, public	atom_basis_condnum (basis, rad, cnum)
	Calculate the condition number of the given atomic basis set. More...

subroutine, public	contract2 (int, omat, cm)
	Transform a matrix expressed in terms of a uncontracted basis set to a contracted one. More...

subroutine, public	contract2add (int, omat, cm)
	Same as contract2(), but add the new contracted matrix to the old one instead of overwriting it. More...

subroutine, public	contract4 (eri, omat, cm1, cm2)
	Contract a matrix of Electron Repulsion Integrals (ERI-s). More...

Detailed Description

Some basic routines for atomic calculations.

Author: jgh

Date: 01.04.2008

Version: 1.0

Function/Subroutine Documentation

◆ atom_set_occupation()

subroutine, public atom_utils::atom_set_occupation	(	character(len=default_string_length), dimension(:), pointer	ostring,
		real(kind=dp), dimension(0:lmat, 10)	occupation,
		real(kind=dp), dimension(0:lmat, 10)	wfnocc,
		integer, intent(out), optional	multiplicity
	)

Set occupation of atomic orbitals.

Parameters

ostring	list of electronic states
occupation	...
wfnocc	...
multiplicity	...

History

11.2009 unrestricted KS and HF methods [Juerg Hutter]
08.2008 created [Juerg Hutter]

Definition at line 103 of file atom_utils.F.

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◆ get_maxl_occ()

pure integer function, public atom_utils::get_maxl_occ ( real(kind=dp), dimension(0:lmat, 10), intent(in) occupation )

Return the maximum orbital quantum number of occupied orbitals.

Parameters

occupation ...

Returns: ...

History

08.2008 created [Juerg Hutter]

Definition at line 281 of file atom_utils.F.

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◆ get_maxn_occ()

pure integer function, dimension(0:lmat), public atom_utils::get_maxn_occ ( real(kind=dp), dimension(0:lmat, 10), intent(in) occupation )

Return the maximum principal quantum number of occupied orbitals.

Parameters

occupation ...

Returns: ...

History

08.2008 created [Juerg Hutter]

Definition at line 301 of file atom_utils.F.

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◆ atom_denmat()

pure subroutine, public atom_utils::atom_denmat	(	real(kind=dp), dimension(:, :, 0:), intent(inout)	pmat,
		real(kind=dp), dimension(:, :, 0:), intent(in)	wfn,
		integer, dimension(0:lmat), intent(in)	nbas,
		real(kind=dp), dimension(0:, :), intent(in)	occ,
		integer, intent(in)	maxl,
		integer, dimension(0:lmat), intent(in)	maxn
	)

Calculate a density matrix using atomic orbitals.

Parameters

pmat	electron density matrix
wfn	atomic wavefunctions
nbas	number of basis functions
occ	occupation numbers
maxl	maximum angular momentum to consider
maxn	maximum principal quantum number for each angular momentum

History

08.2008 created [Juerg Hutter]

Definition at line 327 of file atom_utils.F.

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◆ atom_density()

subroutine, public atom_utils::atom_density	(	real(kind=dp), dimension(:), intent(out)	density,
		real(kind=dp), dimension(:, :, 0:), intent(in)	pmat,
		type(atom_basis_type), intent(in)	basis,
		integer, intent(in)	maxl,
		character(len=*), optional	typ,
		real(kind=dp), dimension(:), intent(in), optional	rr
	)

Map the electron density on an atomic radial grid.

Parameters

density	computed electron density
pmat	electron density matrix
basis	atomic basis set
maxl	maximum angular momentum to consider
typ	type of the matrix to map: RHO – density matrix; DER – first derivatives of the electron density; KIN – kinetic energy density; LAP – second derivatives of the electron density.
rr	abscissa on the radial grid (required for typ == 'KIN')

History

08.2008 created [Juerg Hutter]

Definition at line 366 of file atom_utils.F.

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◆ atom_write_zmp_restart()

subroutine, public atom_utils::atom_write_zmp_restart ( type(atom_type), intent(in) atom )

ZMP subroutine to write external restart file.

Parameters

atom	information about the atomic kind

Date: 07.10.2013

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

Version: 1.0

Definition at line 423 of file atom_utils.F.

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◆ atom_read_zmp_restart()

subroutine, public atom_utils::atom_read_zmp_restart	(	type(atom_type), intent(inout)	atom,
		logical, intent(inout)	doguess,
		integer, intent(in)	iw
	)

ZMP subroutine to read external restart file.

Parameters

atom	information about the atomic kind
doguess	flag that indicates that the restart file has not been read, so the initial guess is required
iw	output file unit

Date: 07.10.2013

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

Version: 1.0

Definition at line 457 of file atom_utils.F.

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◆ atom_read_external_density()

subroutine, public atom_utils::atom_read_external_density	(	real(kind=dp), dimension(:), intent(out)	density,
		type(atom_type), intent(inout)	atom,
		integer, intent(in)	iw
	)

ZMP subroutine to read external density from linear grid of density matrix.

Parameters

density	external density
atom	information about the atomic kind
iw	output file unit

Date: 07.10.2013

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

Version: 1.0

Definition at line 516 of file atom_utils.F.

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◆ atom_read_external_vxc()

subroutine, public atom_utils::atom_read_external_vxc	(	real(kind=dp), dimension(:), intent(out)	vxc,
		type(atom_type), intent(inout)	atom,
		integer, intent(in)	iw
	)

ZMP subroutine to read external v_xc in the atomic code.

Parameters

vxc	external exchange-correlation potential
atom	information about the atomic kind
iw	output file unit

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 607 of file atom_utils.F.

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◆ atom_orbital_charge()

pure subroutine, public atom_utils::atom_orbital_charge	(	real(kind=dp), intent(out)	charge,
		real(kind=dp), dimension(:), intent(in)	wfn,
		real(kind=dp), intent(in)	rcov,
		integer, intent(in)	l,
		type(atom_basis_type), intent(in)	basis
	)

...

Parameters

charge	...
wfn	...
rcov	...
l	...
basis	...

Definition at line 653 of file atom_utils.F.

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◆ atom_core_density()

subroutine, public atom_utils::atom_core_density	(	real(kind=dp), dimension(:), intent(inout)	corden,
		type(atom_potential_type), intent(in)	potential,
		character(len=*), optional	typ,
		real(kind=dp), dimension(:), intent(in)	rr
	)

...

Parameters

corden	...
potential	...
typ	...
rr	...

History

01.2017 rewritten [Juerg Hutter]
03.2010 extension of GTH pseudo-potential definition [Juerg Hutter]

Definition at line 693 of file atom_utils.F.

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◆ atom_local_potential()

pure subroutine, public atom_utils::atom_local_potential	(	real(kind=dp), dimension(:), intent(inout)	locpot,
		type(atom_gthpot_type), intent(in)	gthpot,
		real(kind=dp), dimension(:), intent(in)	rr
	)

...

Parameters

locpot	...
gthpot	...
rr	...

Definition at line 799 of file atom_utils.F.

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◆ atom_orbital_max()

pure subroutine, public atom_utils::atom_orbital_max	(	real(kind=dp), intent(out)	rmax,
		real(kind=dp), dimension(:), intent(in)	wfn,
		real(kind=dp), intent(in)	rcov,
		integer, intent(in)	l,
		type(atom_basis_type), intent(in)	basis
	)

...

Parameters

rmax	...
wfn	...
rcov	...
l	...
basis	...

Definition at line 842 of file atom_utils.F.

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◆ atom_orbital_nodes()

pure subroutine, public atom_utils::atom_orbital_nodes	(	integer, intent(out)	node,
		real(kind=dp), dimension(:), intent(in)	wfn,
		real(kind=dp), intent(in)	rcov,
		integer, intent(in)	l,
		type(atom_basis_type), intent(in)	basis
	)

...

Parameters

node	...
wfn	...
rcov	...
l	...
basis	...

Definition at line 881 of file atom_utils.F.

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◆ atom_wfnr0()

pure subroutine, public atom_utils::atom_wfnr0	(	real(kind=dp), intent(out)	value,
		real(kind=dp), dimension(:), intent(in)	wfn,
		type(atom_basis_type), intent(in)	basis
	)

...

Parameters

value	...
wfn	...
basis	...

Definition at line 916 of file atom_utils.F.

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◆ atom_solve()

subroutine, public atom_utils::atom_solve	(	real(kind=dp), dimension(:, :, 0:), intent(in)	hmat,
		real(kind=dp), dimension(:, :, 0:), intent(in)	umat,
		real(kind=dp), dimension(:, :, 0:), intent(inout)	orb,
		real(kind=dp), dimension(:, 0:), intent(inout)	ener,
		integer, dimension(0:), intent(in)	nb,
		integer, dimension(0:), intent(in)	nv,
		integer, intent(in)	maxl
	)

Solve the generalised eigenproblem for every angular momentum.

Parameters

hmat	Hamiltonian matrix
umat	transformation matrix which reduces the overlap matrix to its unitary form
orb	atomic wavefunctions
ener	atomic orbital energies
nb	number of contracted basis functions
nv	number of linear-independent contracted basis functions
maxl	maximum angular momentum to consider

History

08.2008 created [Juerg Hutter]

Definition at line 943 of file atom_utils.F.

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◆ coulomb_potential_numeric()

subroutine, public atom_utils::coulomb_potential_numeric	(	real(kind=dp), dimension(:), intent(inout)	cpot,
		real(kind=dp), dimension(:), intent(in)	density,
		type(grid_atom_type), intent(in)	grid
	)

Numerically compute the Coulomb potential on an atomic radial grid.

Parameters

cpot	Coulomb potential on the radial grid
density	electron density on the radial grid
grid	atomic radial grid

History

08.2008 created [Juerg Hutter]

Definition at line 1076 of file atom_utils.F.

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◆ coulomb_potential_analytic()

subroutine, public atom_utils::coulomb_potential_analytic	(	real(kind=dp), dimension(:), intent(inout)	cpot,
		real(kind=dp), dimension(:, :, 0:), intent(in)	pmat,
		type(atom_basis_type), intent(in)	basis,
		type(grid_atom_type)	grid,
		integer, intent(in)	maxl
	)

Analytically compute the Coulomb potential on an atomic radial grid.

Parameters

cpot	Coulomb potential on the radial grid
pmat	density matrix
basis	atomic basis set
grid	atomic radial grid
maxl	maximum angular momentum to consider

History

08.2008 created [Juerg Hutter]

Definition at line 1114 of file atom_utils.F.

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◆ exchange_numeric()

subroutine, public atom_utils::exchange_numeric	(	real(kind=dp), dimension(:, :, 0:), intent(inout)	kmat,
		type(atom_state), intent(in)	state,
		real(kind=dp), dimension(0:, :), intent(in)	occ,
		real(kind=dp), dimension(:, :, :), pointer	wfn,
		type(atom_basis_type), intent(in)	basis,
		type(atom_hfx_type), intent(in)	hfx_pot
	)

Calculate the exchange potential numerically.

Parameters

kmat	Kohn-Sham matrix
state	electronic state
occ	occupation numbers
wfn	wavefunctions
basis	atomic basis set
hfx_pot	potential parameters from Hartree-Fock section

History

01.2009 created [Juerg Hutter]

Definition at line 1219 of file atom_utils.F.

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◆ exchange_semi_analytic()

subroutine, public atom_utils::exchange_semi_analytic	(	real(kind=dp), dimension(:, :, 0:), intent(inout)	kmat,
		type(atom_state), intent(in)	state,
		real(kind=dp), dimension(0:, :), intent(in)	occ,
		real(kind=dp), dimension(:, :, :), pointer	wfn,
		type(atom_basis_type), intent(in)	basis,
		type(atom_hfx_type), intent(in)	hfx_pot
	)

Calculate the exchange potential semi-analytically.

Parameters

kmat	Kohn-Sham matrix
state	electronic state
occ	occupation numbers
wfn	wavefunctions
basis	atomic basis set
hfx_pot	properties of the Hartree-Fock potential

History

01.2009 created [Juerg Hutter]

Definition at line 1307 of file atom_utils.F.

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◆ atom_trace()

pure real(kind=dp) function, public atom_utils::atom_trace	(	real(kind=dp), dimension(:, :, 0:), intent(in)	opmat,
		real(kind=dp), dimension(:, :, 0:), intent(in)	pmat
	)

Compute Trace[opmat * pmat] == Trace[opmat * pmat^T] .

Parameters

opmat	operator matrix (e.g. Kohn-Sham matrix or overlap matrix)
pmat	density matrix

Returns: value of trace

History

08.2008 created [Juerg Hutter]

Definition at line 1822 of file atom_utils.F.

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◆ numpot_matrix()

subroutine, public atom_utils::numpot_matrix	(	real(kind=dp), dimension(:, :, 0:), intent(inout)	imat,
		real(kind=dp), dimension(:), intent(in)	cpot,
		type(atom_basis_type), intent(inout)	basis,
		integer, intent(in)	derivatives
	)

Calculate a potential matrix by integrating the potential on an atomic radial grid.

Parameters

imat	potential matrix
cpot	potential on the atomic radial grid
basis	atomic basis set
derivatives	order of derivatives

History

08.2008 created [Juerg Hutter]

Definition at line 1839 of file atom_utils.F.

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◆ ceri_contract()

pure subroutine, public atom_utils::ceri_contract	(	real(kind=dp), dimension(:, :, 0:), intent(inout)	jmat,
		type(eri), dimension(:), intent(in)	erint,
		real(kind=dp), dimension(:, :, 0:), intent(in)	pmat,
		integer, dimension(0:), intent(in)	nsize,
		logical, intent(in), optional	all_nu
	)

Contract Coulomb Electron Repulsion Integrals.

Parameters

jmat	...
erint	...
pmat	...
nsize	...
all_nu	...

History

08.2008 created [Juerg Hutter]

Definition at line 1899 of file atom_utils.F.

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◆ eeri_contract()

pure subroutine, public atom_utils::eeri_contract	(	real(kind=dp), dimension(:, :, 0:), intent(inout)	kmat,
		type(eri), dimension(:), intent(in)	erint,
		real(kind=dp), dimension(:, :, 0:), intent(in)	pmat,
		integer, dimension(0:), intent(in)	nsize
	)

Contract exchange Electron Repulsion Integrals.

Parameters

kmat	...
erint	...
pmat	...
nsize	...

History

08.2008 created [Juerg Hutter]

Definition at line 1973 of file atom_utils.F.

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◆ err_matrix()

pure subroutine, public atom_utils::err_matrix	(	real(kind=dp), dimension(:, :, 0:), intent(out)	emat,
		real(kind=dp), intent(out)	demax,
		real(kind=dp), dimension(:, :, 0:), intent(in)	kmat,
		real(kind=dp), dimension(:, :, 0:), intent(in)	pmat,
		real(kind=dp), dimension(:, :, 0:), intent(in)	umat,
		real(kind=dp), dimension(:, :, 0:), intent(in)	upmat,
		integer, dimension(0:), intent(in)	nval,
		integer, dimension(0:), intent(in)	nbs
	)

Calculate the error matrix for each angular momentum.

Parameters

emat	error matrix
demax	the largest absolute value of error matrix elements
kmat	Kohn-Sham matrix
pmat	electron density matrix
umat	transformation matrix which reduce overlap matrix to its unitary form
upmat	transformation matrix which reduce density matrix to its unitary form
nval	number of linear-independent contracted basis functions
nbs	number of contracted basis functions

History

08.2008 created [Juerg Hutter]

Definition at line 2050 of file atom_utils.F.

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◆ slater_density()

subroutine, public atom_utils::slater_density	(	real(kind=dp), dimension(:), intent(out)	density1,
		real(kind=dp), dimension(:), intent(out)	density2,
		integer, intent(in)	zcore,
		type(atom_state), intent(in)	state,
		type(grid_atom_type), intent(in)	grid
	)

Calculate Slater density on a radial grid.

Parameters

density1	alpha-spin electron density
density2	beta-spin electron density
zcore	nuclear charge
state	electronic state
grid	atomic radial grid

History

06.2018 bugfix [Rustam Khaliullin]
02.2010 unrestricted KS and HF methods [Juerg Hutter]
12.2008 created [Juerg Hutter]

Note: An initial electron density to guess atomic orbitals.

Definition at line 2093 of file atom_utils.F.

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◆ wigner_slater_functional()

pure subroutine, public atom_utils::wigner_slater_functional	(	real(kind=dp), dimension(:), intent(in)	rho,
		real(kind=dp), dimension(:), intent(out)	vxc
	)

Calculate the functional derivative of the Wigner (correlation) - Slater (exchange) density functional.

Parameters

rho	electron density on a radial grid
vxc	(output) exchange-correlation potential

History

12.2008 created [Juerg Hutter]

Note: A model XC-potential to guess atomic orbitals.

Definition at line 2158 of file atom_utils.F.

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◆ atom_consistent_method()

pure logical function, public atom_utils::atom_consistent_method	(	integer, intent(in)	method,
		integer, intent(in)	multiplicity
	)

Check that the atomic multiplicity is consistent with the electronic structure method.

Parameters

method	electronic structure method
multiplicity	multiplicity

Returns: consistency status

History

11.2009 unrestricted KS and HF methods [Juerg Hutter]

Definition at line 2188 of file atom_utils.F.

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◆ get_rho0()

subroutine, public atom_utils::get_rho0	(	type(atom_type), intent(in)	atom,
		real(kind=dp), intent(out)	rho0
	)

Calculate the total electron density at R=0.

Parameters

atom	information about the atomic kind
rho0	(output) computed density

History

05.2016 created [Juerg Hutter]

Definition at line 2218 of file atom_utils.F.

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◆ atom_condnumber()

subroutine, public atom_utils::atom_condnumber	(	type(atom_basis_type), pointer	basis,
		real(kind=dp)	crad,
		integer, intent(in)	iw
	)

Print condition numbers of the given atomic basis set.

Parameters

basis	atomic basis set
crad	atomic covalent radius
iw	output file unit

History

05.2016 created [Juerg Hutter]

Definition at line 2309 of file atom_utils.F.

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◆ atom_completeness()

subroutine, public atom_utils::atom_completeness	(	type(atom_basis_type), pointer	basis,
		integer, intent(in)	zv,
		integer, intent(in)	iw
	)

Estimate completeness of the given atomic basis set.

Parameters

basis	atomic basis set
zv	atomic number
iw	output file unit

Definition at line 2344 of file atom_utils.F.

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◆ atom_basis_condnum()

subroutine, public atom_utils::atom_basis_condnum	(	type(atom_basis_type)	basis,
		real(kind=dp), intent(in)	rad,
		real(kind=dp), intent(out)	cnum
	)

Calculate the condition number of the given atomic basis set.

Parameters

basis	atomic basis set
rad	lattice constant (e.g. doubled atomic covalent radius)
cnum	(output) condition number

Definition at line 2479 of file atom_utils.F.

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◆ contract2()

subroutine, public atom_utils::contract2	(	real(dp), dimension(:, :), intent(inout)	int,
		real(dp), dimension(:, :), intent(in)	omat,
		real(dp), dimension(:, :), intent(in)	cm
	)

Transform a matrix expressed in terms of a uncontracted basis set to a contracted one.

Parameters

int	(output) contracted matrix
omat	uncontracted matrix
cm	matrix of contraction coefficients

Definition at line 2612 of file atom_utils.F.

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◆ contract2add()

subroutine, public atom_utils::contract2add	(	real(dp), dimension(:, :), intent(inout)	int,
		real(dp), dimension(:, :), intent(in)	omat,
		real(dp), dimension(:, :), intent(in)	cm
	)

Same as contract2(), but add the new contracted matrix to the old one instead of overwriting it.

Parameters

int	(input/output) contracted matrix to be updated
omat	uncontracted matrix
cm	matrix of contraction coefficients

Definition at line 2638 of file atom_utils.F.

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◆ contract4()

subroutine, public atom_utils::contract4	(	real(dp), dimension(:, :), intent(inout)	eri,
		real(dp), dimension(:, :), intent(in)	omat,
		real(dp), dimension(:, :), intent(in)	cm1,
		real(dp), dimension(:, :), intent(in)	cm2
	)

Contract a matrix of Electron Repulsion Integrals (ERI-s).

Parameters

eri	(output) contracted ERI-s
omat	uncontracted ERI-s
cm1	first matrix of contraction coefficients
cm2	second matrix of contraction coefficients

Definition at line 2664 of file atom_utils.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ atom_set_occupation()

◆ get_maxl_occ()

◆ get_maxn_occ()

◆ atom_denmat()

◆ atom_density()

◆ atom_write_zmp_restart()

◆ atom_read_zmp_restart()

◆ atom_read_external_density()

◆ atom_read_external_vxc()

◆ atom_orbital_charge()

◆ atom_core_density()

◆ atom_local_potential()

◆ atom_orbital_max()

◆ atom_orbital_nodes()

◆ atom_wfnr0()

◆ atom_solve()

◆ coulomb_potential_numeric()

◆ coulomb_potential_analytic()

◆ exchange_numeric()

◆ exchange_semi_analytic()

◆ atom_trace()

◆ numpot_matrix()

◆ ceri_contract()

◆ eeri_contract()

◆ err_matrix()

◆ slater_density()

◆ wigner_slater_functional()

◆ atom_consistent_method()

◆ get_rho0()

◆ atom_condnumber()

◆ atom_completeness()

◆ atom_basis_condnum()

◆ contract2()

◆ contract2add()

◆ contract4()