ps_xml_oct_m::ps_xml_t Type Reference

Detailed Description

Definition at line 134 of file ps_xml.F90.

Private Attributes
logical	initialized
logical	kleinman_bylander
logical	nlcc
logical	has_density
integer	atomic_number
real(real64)	mass
real(real64)	valence_charge
integer	lmax
integer	llocal
integer	nchannels
integer	grid_size
integer	nwavefunctions
real(real64), dimension(:), allocatable	grid
real(real64), dimension(:), allocatable	weights
real(real64), dimension(:, :), allocatable	potential
real(real64), dimension(:, :), allocatable	wavefunction
real(real64), dimension(:, :, :), allocatable	projector
real(real64), dimension(:, :, :), allocatable	dij
real(real64), dimension(:), allocatable	nlcc_density
real(real64), dimension(:), allocatable	density
integer, dimension(:), allocatable	wf_n
integer, dimension(:), allocatable	wf_l
real(real64), dimension(:), allocatable	wf_occ
type(pseudo_t)	pseudo

Member Data Documentation

initialized

logical ps_xml_oct_m::ps_xml_t::initialized

private

Definition at line 136 of file ps_xml.F90.

kleinman_bylander

logical ps_xml_oct_m::ps_xml_t::kleinman_bylander

private

Definition at line 137 of file ps_xml.F90.

nlcc

logical ps_xml_oct_m::ps_xml_t::nlcc

private

Definition at line 138 of file ps_xml.F90.

has_density

logical ps_xml_oct_m::ps_xml_t::has_density

private

Definition at line 139 of file ps_xml.F90.

atomic_number

integer ps_xml_oct_m::ps_xml_t::atomic_number

private

Definition at line 140 of file ps_xml.F90.

mass

real(real64) ps_xml_oct_m::ps_xml_t::mass

private

Definition at line 141 of file ps_xml.F90.

valence_charge

real(real64) ps_xml_oct_m::ps_xml_t::valence_charge

private

Definition at line 142 of file ps_xml.F90.

lmax

integer ps_xml_oct_m::ps_xml_t::lmax

private

Definition at line 143 of file ps_xml.F90.

llocal

integer ps_xml_oct_m::ps_xml_t::llocal

private

Definition at line 144 of file ps_xml.F90.

nchannels

integer ps_xml_oct_m::ps_xml_t::nchannels

private

Definition at line 145 of file ps_xml.F90.

grid_size

integer ps_xml_oct_m::ps_xml_t::grid_size

private

Definition at line 146 of file ps_xml.F90.

nwavefunctions

integer ps_xml_oct_m::ps_xml_t::nwavefunctions

private

Definition at line 147 of file ps_xml.F90.

grid

real(real64), dimension(:), allocatable ps_xml_oct_m::ps_xml_t::grid

private

Definition at line 148 of file ps_xml.F90.

weights

real(real64), dimension(:), allocatable ps_xml_oct_m::ps_xml_t::weights

private

Definition at line 149 of file ps_xml.F90.

potential

real(real64), dimension(:, :), allocatable ps_xml_oct_m::ps_xml_t::potential

private

Definition at line 150 of file ps_xml.F90.

wavefunction

real(real64), dimension(:, :), allocatable ps_xml_oct_m::ps_xml_t::wavefunction

private

Definition at line 151 of file ps_xml.F90.

projector

real(real64), dimension(:, :, :), allocatable ps_xml_oct_m::ps_xml_t::projector

private

Definition at line 152 of file ps_xml.F90.

dij

real(real64), dimension(:, :, :), allocatable ps_xml_oct_m::ps_xml_t::dij

private

Definition at line 153 of file ps_xml.F90.

nlcc_density

real(real64), dimension(:), allocatable ps_xml_oct_m::ps_xml_t::nlcc_density

private

Definition at line 154 of file ps_xml.F90.

density

real(real64), dimension(:), allocatable ps_xml_oct_m::ps_xml_t::density

private

Definition at line 155 of file ps_xml.F90.

wf_n

integer, dimension(:), allocatable ps_xml_oct_m::ps_xml_t::wf_n

private

Definition at line 156 of file ps_xml.F90.

wf_l

integer, dimension(:), allocatable ps_xml_oct_m::ps_xml_t::wf_l

private

Definition at line 157 of file ps_xml.F90.

wf_occ

real(real64), dimension(:), allocatable ps_xml_oct_m::ps_xml_t::wf_occ

private

Definition at line 158 of file ps_xml.F90.

pseudo

type(pseudo_t) ps_xml_oct_m::ps_xml_t::pseudo

private

Definition at line 159 of file ps_xml.F90.

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

• species/ps_xml.F90