atom_kind_orbitals Module Reference

calculate the orbitals for a given atomic kind type More...

Functions/Subroutines
subroutine, public	calculate_atomic_orbitals (atomic_kind, qs_kind, agrid, iunit, pmat, fmat, density, wavefunction, wfninfo, confine, xc_section, nocc)
	...
subroutine, public	calculate_atomic_density (density, atomic_kind, qs_kind, ngto, iunit, optbasis, allelectron, confine)
	...
subroutine, public	calculate_atomic_relkin (atomic_kind, qs_kind, rel_control, rtmat)
	...
subroutine, public	gth_potential_conversion (gth_potential, gth_atompot)
	...

Detailed Description

calculate the orbitals for a given atomic kind type

Function/Subroutine Documentation

calculate_atomic_orbitals()

subroutine, public atom_kind_orbitals::calculate_atomic_orbitals	(	type(atomic_kind_type), intent(in)	atomic_kind,
		type(qs_kind_type), intent(in)	qs_kind,
		type(grid_atom_type), optional	agrid,
		integer, intent(in), optional	iunit,
		real(kind=dp), dimension(:, :, :), optional, pointer	pmat,
		real(kind=dp), dimension(:, :, :), optional, pointer	fmat,
		real(kind=dp), dimension(:), optional, pointer	density,
		real(kind=dp), dimension(:, :), optional, pointer	wavefunction,
		real(kind=dp), dimension(:, :), optional, pointer	wfninfo,
		logical, intent(in), optional	confine,
		type(section_vals_type), optional, pointer	xc_section,
		integer, dimension(:), optional	nocc
	)

...

Parameters

atomic_kind	...
qs_kind	...
agrid	...
iunit	...
pmat	...
fmat	...
density	...
wavefunction	...
wfninfo	...
confine	...
xc_section	...
nocc	...

Definition at line 87 of file atom_kind_orbitals.F.

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calculate_atomic_density()

subroutine, public atom_kind_orbitals::calculate_atomic_density	(	real(kind=dp), dimension(:, :), intent(inout)	density,
		type(atomic_kind_type), pointer	atomic_kind,
		type(qs_kind_type), pointer	qs_kind,
		integer, intent(in)	ngto,
		integer, intent(in), optional	iunit,
		logical, intent(in), optional	optbasis,
		logical, intent(in), optional	allelectron,
		logical, intent(in), optional	confine
	)

...

Parameters

density	...
atomic_kind	...
qs_kind	...
ngto	...
iunit	...
optbasis	... Default=T, if basis should be optimized, if not basis is given in input (density)
allelectron	...
confine	...

Definition at line 479 of file atom_kind_orbitals.F.

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calculate_atomic_relkin()

subroutine, public atom_kind_orbitals::calculate_atomic_relkin	(	type(atomic_kind_type), intent(in)	atomic_kind,
		type(qs_kind_type), intent(in)	qs_kind,
		type(rel_control_type), pointer	rel_control,
		real(kind=dp), dimension(:, :), pointer	rtmat
	)

...

Parameters

atomic_kind	...
qs_kind	...
rel_control	...
rtmat	...

Definition at line 769 of file atom_kind_orbitals.F.

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gth_potential_conversion()

subroutine, public atom_kind_orbitals::gth_potential_conversion	(	type(gth_potential_type), pointer	gth_potential,
		type(atom_gthpot_type)	gth_atompot
	)

...

Parameters

gth_potential	...
gth_atompot	...

Definition at line 1103 of file atom_kind_orbitals.F.

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