ps.F90 File Reference

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Modules
module	ps_oct_m

Data Types
type	ps_oct_m::ps_t

Functions/Subroutines
subroutine, public	ps_oct_m::ps_init (ps, namespace, label, z, user_lmax, user_llocal, ispin, filename)
subroutine	ps_oct_m::ps_info (ps, filename)
subroutine, public	ps_oct_m::ps_separate (ps)
	separate the local potential into (soft) long-ranged and (hard) short-ranged parts More...
subroutine, public	ps_oct_m::ps_getradius (ps)
subroutine, public	ps_oct_m::ps_derivatives (ps)
subroutine, public	ps_oct_m::ps_filter (ps, filter, gmax)
subroutine	ps_oct_m::ps_check_bound (ps, eigen)
subroutine, public	ps_oct_m::ps_debug (ps, dir, namespace, gmax)
subroutine, public	ps_oct_m::ps_end (ps)
subroutine	ps_oct_m::hgh_load (ps, ps_hgh)
subroutine	get_splines ()
subroutine	ps_oct_m::ps_grid_load (ps, ps_grid)
subroutine	get_splines (g)
subroutine	ps_oct_m::ps_xml_load (ps, ps_xml, namespace)
logical function	ps_oct_m::is_diagonal (dim, matrix)
pure integer function, public	ps_oct_m::ps_niwfs (ps)
	Returns the number of atomic orbitals taking into account then m quantum number multiplicity. More...
pure integer function, public	ps_oct_m::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_oct_m::ps_has_density (ps)
pure logical function, public	ps_oct_m::ps_has_nlcc (ps)
real(real64) function, public	ps_oct_m::ps_density_volume (ps, namespace)
subroutine, public	ps_oct_m::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	fill_s_orbs (val, max_occ, nn)
subroutine	fill_p_orbs (val, max_occ, nn)
subroutine	fill_d_orbs (val, max_occ, nn)
subroutine	fill_f_orbs (val, max_occ, nn)
subroutine, public	ps_oct_m::ps_pspio_init (ps, namespace, label, z, lmax, ispin, filename)

Variables
integer, parameter, public	ps_oct_m::ps_filter_none = 0
integer, parameter, public	ps_oct_m::ps_filter_ts = 2
integer, parameter, public	ps_oct_m::ps_filter_bsb = 3
integer, parameter, public	ps_oct_m::proj_none = 0
integer, parameter, public	ps_oct_m::proj_hgh = 1
integer, parameter, public	ps_oct_m::proj_kb = 2
integer, parameter, public	ps_oct_m::proj_rkb = 3
integer, parameter, public	ps_oct_m::proj_j_independent = 0
	Non-relativisitic or scalar-relativistic pseudopotentials. More...
integer, parameter, public	ps_oct_m::proj_j_dependent = 1
	Fully-relativistic j-dependent pseudopotentials. More...
integer, parameter, public	ps_oct_m::proj_j_average = 2
	Fully-relativistic pseudopotentials with separate j-average and SOC terms. More...
integer, parameter, public	ps_oct_m::invalid_l = 333
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"/)
real(real64), parameter	ps_oct_m::eps = 1.0e-8_real64

Function/Subroutine Documentation

get_splines() [1/2]

subroutine hgh_load::get_splines

private

Definition at line 1113 of file ps.F90.

get_splines() [2/2]

subroutine ps_grid_load::get_splines ( type(logrid_t), intent(in)  g )

private

Definition at line 1188 of file ps.F90.

fill_s_orbs()

subroutine ps_guess_atomic_occupations::fill_s_orbs ( real(real64), intent(inout)  val, integer, intent(in)  max_occ, integer, intent(in)  nn  )

private

Definition at line 2041 of file ps.F90.

fill_p_orbs()

subroutine ps_guess_atomic_occupations::fill_p_orbs ( real(real64), intent(inout)  val, integer, intent(in)  max_occ, integer, intent(in)  nn  )

private

Definition at line 2052 of file ps.F90.

fill_d_orbs()

subroutine ps_guess_atomic_occupations::fill_d_orbs ( real(real64), intent(inout)  val, integer, intent(in)  max_occ, integer, intent(in)  nn  )

private

Definition at line 2063 of file ps.F90.

fill_f_orbs()

subroutine ps_guess_atomic_occupations::fill_f_orbs ( real(real64), intent(inout)  val, integer, intent(in)  max_occ, integer, intent(in)  nn  )

private

Definition at line 2074 of file ps.F90.