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, which_l, which_n, proj_shell_charge, ao_coef)
	...
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)
	...
subroutine, public	sgp_potential_conversion (sgp_potential, sgp_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,
		integer, intent(in), optional	which_l,
		integer, intent(in), optional	which_n,
		real(kind=dp), dimension(4), intent(in), optional	proj_shell_charge,
		real(kind=dp), dimension(:), intent(inout), optional, pointer	ao_coef )

...

Parameters

atomic_kind	...
qs_kind	...
agrid	...
iunit	...
pmat	...
fmat	...
density	...
wavefunction	...
wfninfo	...
confine	...
xc_section	...
nocc	...
which_l	...
which_n	...
proj_shell_charge	...
ao_coef	...

Definition at line 92 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 573 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 866 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 1200 of file atom_kind_orbitals.F.

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sgp_potential_conversion()

subroutine, public atom_kind_orbitals::sgp_potential_conversion	(	type(sgp_potential_type), pointer	sgp_potential,
		type(atom_sgppot_type)	sgp_atompot )

...

Parameters

sgp_potential	...
sgp_atompot	...

Definition at line 1324 of file atom_kind_orbitals.F.

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