ps_oct_m Module Reference

Data Types
type	ps_t

Functions/Subroutines
subroutine, public	ps_init (ps, namespace, label, z, user_lmax, user_llocal, ispin, filename)
subroutine	ps_info (ps, filename)
subroutine, public	ps_separate (ps)
	separate the local potential into (soft) long-ranged and (hard) short-ranged parts More...
subroutine, public	ps_getradius (ps)
subroutine, public	ps_derivatives (ps)
subroutine, public	ps_filter (ps, filter, gmax)
subroutine	ps_check_bound (ps, eigen)
subroutine, public	ps_debug (ps, dir, namespace, gmax)
subroutine, public	ps_end (ps)
subroutine	hgh_load (ps, ps_hgh)
subroutine	ps_grid_load (ps, ps_grid)
subroutine	ps_xml_load (ps, ps_xml, namespace)
logical function	is_diagonal (dim, matrix)
pure integer function, public	ps_niwfs (ps)
	Returns the number of atomic orbitals taking into account then m quantum number multiplicity. More...
pure integer function, public	ps_bound_niwfs (ps)
	Returns the number of bound atomic orbitals taking into account then m quantum number multiplicity. More...
pure logical function, public	ps_has_density (ps)
pure logical function, public	ps_has_nlcc (ps)
real(real64) function, public	ps_density_volume (ps, namespace)
subroutine, public	ps_guess_atomic_occupations (namespace, zz, valcharge, ispin, conf)
	This routines provides, given Z and the number of valence electron the occupations of the orbitals. The occupations are stored in confocc. confp, confl, confj, and confn are also filled. More...
subroutine, public	ps_pspio_init (ps, namespace, label, z, lmax, ispin, filename)

Variables
integer, parameter, public	ps_filter_none = 0
integer, parameter, public	ps_filter_ts = 2
integer, parameter, public	ps_filter_bsb = 3
integer, parameter, public	proj_none = 0
integer, parameter, public	proj_hgh = 1
integer, parameter, public	proj_kb = 2
integer, parameter, public	proj_rkb = 3
integer, parameter, public	proj_j_independent = 0
	Non-relativisitic or scalar-relativistic pseudopotentials. More...
integer, parameter, public	proj_j_dependent = 1
	Fully-relativistic j-dependent pseudopotentials. More...
integer, parameter, public	proj_j_average = 2
	Fully-relativistic pseudopotentials with separate j-average and SOC terms. More...
integer, parameter, public	invalid_l = 333
character(len=4), dimension(pseudo_format_upf1:pseudo_format_psp8), parameter	ps_name = (/"upf1", "upf2", "qso ", "psml", "psf ", "cpi ", "fhi ", "hgh ", "psp8"/)
real(real64), parameter	eps = 1.0e-8_real64

Function/Subroutine Documentation

ps_init()

subroutine, public ps_oct_m::ps_init	(	type(ps_t), intent(out)	ps,
		type(namespace_t), intent(in)	namespace,
		character(len=10), intent(in)	label,
		real(real64), intent(in)	z,
		integer, intent(in)	user_lmax,
		integer, intent(in)	user_llocal,
		integer, intent(in)	ispin,
		character(len=*), intent(in)	filename
	)

Definition at line 253 of file ps.F90.

ps_info()

subroutine ps_oct_m::ps_info ( type(ps_t), intent(in)  ps, character(len=*), intent(in)  filename  )

private

Definition at line 573 of file ps.F90.

ps_separate()

subroutine, public ps_oct_m::ps_separate

(

type(ps_t), intent(inout)

ps

)

separate the local potential into (soft) long-ranged and (hard) short-ranged parts

Definition at line 682 of file ps.F90.

ps_getradius()

subroutine, public ps_oct_m::ps_getradius

(

type(ps_t), intent(inout)

ps

)

Definition at line 748 of file ps.F90.

ps_derivatives()

subroutine, public ps_oct_m::ps_derivatives

(

type(ps_t), intent(inout)

ps

)

Definition at line 768 of file ps.F90.

ps_filter()

subroutine, public ps_oct_m::ps_filter	(	type(ps_t), intent(inout)	ps,
		integer, intent(in)	filter,
		real(real64), intent(in)	gmax
	)

Definition at line 785 of file ps.F90.

ps_check_bound()

subroutine ps_oct_m::ps_check_bound ( type(ps_t), intent(inout)  ps, real(real64), dimension(:,:), intent(in)  eigen  )

private

Definition at line 871 of file ps.F90.

ps_debug()

subroutine, public ps_oct_m::ps_debug	(	type(ps_t), intent(in)	ps,
		character(len=*), intent(in)	dir,
		type(namespace_t), intent(in)	namespace,
		real(real64), intent(in)	gmax
	)

Definition at line 916 of file ps.F90.

ps_end()

subroutine, public ps_oct_m::ps_end

(

type(ps_t), intent(inout)

ps

)

Definition at line 1047 of file ps.F90.

hgh_load()

subroutine ps_oct_m::hgh_load ( type(ps_t), intent(inout)  ps, type(ps_hgh_t), intent(inout)  ps_hgh  )

private

Definition at line 1089 of file ps.F90.

ps_grid_load()

subroutine ps_oct_m::ps_grid_load ( type(ps_t), intent(inout)  ps, type(ps_in_grid_t), intent(in)  ps_grid  )

private

Definition at line 1161 of file ps.F90.

ps_xml_load()

subroutine ps_oct_m::ps_xml_load ( type(ps_t), intent(inout)  ps, type(ps_xml_t), intent(in)  ps_xml, type(namespace_t), intent(in)  namespace  )

private

Definition at line 1262 of file ps.F90.

is_diagonal()

logical function ps_oct_m::is_diagonal ( integer, intent(in)  dim, real(real64), dimension(:, :), intent(in)  matrix  )

private

Definition at line 1593 of file ps.F90.

ps_niwfs()

pure integer function, public ps_oct_m::ps_niwfs

(

type(ps_t), intent(in)

ps

)

Returns the number of atomic orbitals taking into account then m quantum number multiplicity.

Definition at line 1611 of file ps.F90.

ps_bound_niwfs()

pure integer function, public ps_oct_m::ps_bound_niwfs

(

type(ps_t), intent(in)

ps

)

Returns the number of bound atomic orbitals taking into account then m quantum number multiplicity.

Definition at line 1626 of file ps.F90.

ps_has_density()

pure logical function, public ps_oct_m::ps_has_density

(

type(ps_t), intent(in)

ps

)

Definition at line 1642 of file ps.F90.

ps_has_nlcc()

pure logical function, public ps_oct_m::ps_has_nlcc

(

type(ps_t), intent(in)

ps

)

Definition at line 1651 of file ps.F90.

ps_density_volume()

real(real64) function, public ps_oct_m::ps_density_volume	(	type(ps_t), intent(in)	ps,
		type(namespace_t), intent(in)	namespace
	)

Definition at line 1659 of file ps.F90.

ps_guess_atomic_occupations()

subroutine, public ps_oct_m::ps_guess_atomic_occupations	(	type(namespace_t), intent(in)	namespace,
		real(real64), intent(in)	zz,
		real(real64), intent(in)	valcharge,
		integer, intent(in)	ispin,
		type(valconf_t), intent(inout)	conf
	)

This routines provides, given Z and the number of valence electron the occupations of the orbitals. The occupations are stored in confocc. confp, confl, confj, and confn are also filled.

Definition at line 1698 of file ps.F90.

ps_pspio_init()

subroutine, public ps_oct_m::ps_pspio_init	(	type(ps_t), intent(out)	ps,
		type(namespace_t), intent(in)	namespace,
		character(len=10), intent(in)	label,
		real(real64), intent(in)	z,
		integer, intent(inout)	lmax,
		integer, intent(in)	ispin,
		character(len=*), intent(in)	filename
	)

Definition at line 2107 of file ps.F90.

Variable Documentation

ps_filter_none

integer, parameter, public ps_oct_m::ps_filter_none = 0

Definition at line 160 of file ps.F90.

ps_filter_ts

integer, parameter, public ps_oct_m::ps_filter_ts = 2

Definition at line 160 of file ps.F90.

ps_filter_bsb

integer, parameter, public ps_oct_m::ps_filter_bsb = 3

Definition at line 160 of file ps.F90.

proj_none

integer, parameter, public ps_oct_m::proj_none = 0

Definition at line 165 of file ps.F90.

proj_hgh

integer, parameter, public ps_oct_m::proj_hgh = 1

Definition at line 165 of file ps.F90.

proj_kb

integer, parameter, public ps_oct_m::proj_kb = 2

Definition at line 165 of file ps.F90.

proj_rkb

integer, parameter, public ps_oct_m::proj_rkb = 3

Definition at line 165 of file ps.F90.

proj_j_independent

integer, parameter, public ps_oct_m::proj_j_independent = 0

Non-relativisitic or scalar-relativistic pseudopotentials.

Definition at line 171 of file ps.F90.

proj_j_dependent

integer, parameter, public ps_oct_m::proj_j_dependent = 1

Fully-relativistic j-dependent pseudopotentials.

Definition at line 171 of file ps.F90.

proj_j_average

integer, parameter, public ps_oct_m::proj_j_average = 2

Fully-relativistic pseudopotentials with separate j-average and SOC terms.

Definition at line 171 of file ps.F90.

invalid_l

integer, parameter, public ps_oct_m::invalid_l = 333

Definition at line 176 of file ps.F90.

ps_name

character(len=4), dimension(pseudo_format_upf1:pseudo_format_psp8), parameter ps_oct_m::ps_name = (/"upf1", "upf2", "qso ", "psml", "psf ", "cpi ", "fhi ", "hgh ", "psp8"/)

private

Definition at line 178 of file ps.F90.

eps

real(real64), parameter ps_oct_m::eps = 1.0e-8_real64

private

Definition at line 247 of file ps.F90.