ps_hgh_oct_m::ps_hgh_t Type Reference

The following data type contains: (a) the pseudopotential parameters, as read from a *.hgh file, (b) auxiliary intermediate functions, to store stuff before passing it to the "ps" variable. More...

Detailed Description

The following data type contains: (a) the pseudopotential parameters, as read from a *.hgh file, (b) auxiliary intermediate functions, to store stuff before passing it to the "ps" variable.

Definition at line 146 of file ps_hgh.F90.

Private Attributes
character(len=256), private	title
integer, private	pspdat
integer, private	pspcod
integer, private	pspxc
integer	lmax
integer, private	mmax
real(real64), private	r2well
	HGH parameters. More...
character(len=5), private	atom_name
integer	z_val
real(real64)	rlocal
real(real64), dimension(0:3), private	rc
real(real64), dimension(1:4), private	c
real(real64), dimension(0:3, 1:3, 1:3)	h
real(real64), dimension(0:3, 1:3, 1:3)	k
type(valconf_t)	conf
integer	l_max
	Maximum l for the Kleinman-Bylander component. More...
real(real64), dimension(:), allocatable	vlocal
	Local potential. More...
real(real64), dimension(:,:,:), allocatable	kb
	KB projectors. More...
real(real64), dimension(:), allocatable	kbr
	KB radii. More...
real(real64), dimension(:, :), allocatable	rphi
real(real64), dimension(:), allocatable, private	eigen
type(logrid_t)	g
	Logarithmic grid parameters. More...

Member Data Documentation

title

character(len=256), private ps_hgh_oct_m::ps_hgh_t::title

private

Definition at line 149 of file ps_hgh.F90.

pspdat

integer, private ps_hgh_oct_m::ps_hgh_t::pspdat

private

Definition at line 150 of file ps_hgh.F90.

pspcod

integer, private ps_hgh_oct_m::ps_hgh_t::pspcod

private

Definition at line 151 of file ps_hgh.F90.

pspxc

integer, private ps_hgh_oct_m::ps_hgh_t::pspxc

private

Definition at line 152 of file ps_hgh.F90.

lmax

integer ps_hgh_oct_m::ps_hgh_t::lmax

private

Definition at line 153 of file ps_hgh.F90.

mmax

integer, private ps_hgh_oct_m::ps_hgh_t::mmax

private

Definition at line 154 of file ps_hgh.F90.

r2well

real(real64), private ps_hgh_oct_m::ps_hgh_t::r2well

private

HGH parameters.

Definition at line 155 of file ps_hgh.F90.

atom_name

character(len=5), private ps_hgh_oct_m::ps_hgh_t::atom_name

private

Definition at line 158 of file ps_hgh.F90.

z_val

integer ps_hgh_oct_m::ps_hgh_t::z_val

private

Definition at line 159 of file ps_hgh.F90.

rlocal

real(real64) ps_hgh_oct_m::ps_hgh_t::rlocal

private

Definition at line 160 of file ps_hgh.F90.

rc

real(real64), dimension(0:3), private ps_hgh_oct_m::ps_hgh_t::rc

private

Definition at line 161 of file ps_hgh.F90.

c

real(real64), dimension(1:4), private ps_hgh_oct_m::ps_hgh_t::c

private

Definition at line 162 of file ps_hgh.F90.

h

real(real64), dimension(0:3, 1:3, 1:3) ps_hgh_oct_m::ps_hgh_t::h

private

Definition at line 163 of file ps_hgh.F90.

k

real(real64), dimension(0:3, 1:3, 1:3) ps_hgh_oct_m::ps_hgh_t::k

private

Definition at line 164 of file ps_hgh.F90.

conf

type(valconf_t) ps_hgh_oct_m::ps_hgh_t::conf

private

Definition at line 166 of file ps_hgh.F90.

l_max

integer ps_hgh_oct_m::ps_hgh_t::l_max

private

Maximum l for the Kleinman-Bylander component.

Definition at line 167 of file ps_hgh.F90.

vlocal

real(real64), dimension(:), allocatable ps_hgh_oct_m::ps_hgh_t::vlocal

private

Local potential.

Definition at line 169 of file ps_hgh.F90.

kb

real(real64), dimension(:,:,:), allocatable ps_hgh_oct_m::ps_hgh_t::kb

private

KB projectors.

Definition at line 170 of file ps_hgh.F90.

kbr

real(real64), dimension(:), allocatable ps_hgh_oct_m::ps_hgh_t::kbr

private

KB radii.

Definition at line 171 of file ps_hgh.F90.

rphi

real(real64), dimension(:, :), allocatable ps_hgh_oct_m::ps_hgh_t::rphi

private

Definition at line 172 of file ps_hgh.F90.

eigen

real(real64), dimension(:), allocatable, private ps_hgh_oct_m::ps_hgh_t::eigen

private

Definition at line 173 of file ps_hgh.F90.

g

type(logrid_t) ps_hgh_oct_m::ps_hgh_t::g

private

Logarithmic grid parameters.

Definition at line 176 of file ps_hgh.F90.

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The documentation for this type was generated from the following file:

• species/ps_hgh.F90