orbitalbasis_oct_m::orbitalbasis_t Type Reference

Detailed Description

Definition at line 151 of file orbitalbasis.F90.

Public Attributes
type(orbitalset_t), dimension(:), allocatable, public	orbsets
	All the orbital sets of the system. More...
integer, public	norbsets = 0
	Number of orbital sets. More...
integer, public	maxnorbs = 0
	Maximal number of orbitals for all the atoms. More...
integer, public	max_np = 0
	Max. number of points in all orbitals submesh spheres. More...
integer, public	size = 0
	Size of the full basis. More...
integer, dimension(:,:), allocatable, public	global2os
	Mapping functions. More...
logical, public	normalize = .true.
	Do we normalize the orbitals. More...
logical, public	use_submesh = .false.
	Do we use or not submeshes for the orbitals. More...
logical, public	orthogonalization = .false.
	Orthogonalization of the basis. More...
character(len=256), public	debugdir
	For debug. More...
logical, public	combine_j_orbitals
	Do we combine j=l+1/2 and j=l-1/2 in a single orbital set. More...

Private Attributes
integer, dimension(:,:), allocatable	os2global
integer(int64)	truncation
	Truncation method for the orbitals. More...
real(real64)	threshold = 0.01_real64
	Threshold for orbital truncation. More...

Member Data Documentation

orbsets

type(orbitalset_t), dimension(:), allocatable, public orbitalbasis_oct_m::orbitalbasis_t::orbsets

All the orbital sets of the system.

Definition at line 153 of file orbitalbasis.F90.

norbsets

integer, public orbitalbasis_oct_m::orbitalbasis_t::norbsets = 0

Number of orbital sets.

Definition at line 155 of file orbitalbasis.F90.

maxnorbs

integer, public orbitalbasis_oct_m::orbitalbasis_t::maxnorbs = 0

Maximal number of orbitals for all the atoms.

Definition at line 156 of file orbitalbasis.F90.

max_np

integer, public orbitalbasis_oct_m::orbitalbasis_t::max_np = 0

Max. number of points in all orbitals submesh spheres.

Definition at line 157 of file orbitalbasis.F90.

size

integer, public orbitalbasis_oct_m::orbitalbasis_t::size = 0

Size of the full basis.

Definition at line 158 of file orbitalbasis.F90.

global2os

integer, dimension(:,:), allocatable, public orbitalbasis_oct_m::orbitalbasis_t::global2os

Mapping functions.

Definition at line 159 of file orbitalbasis.F90.

os2global

integer, dimension(:,:), allocatable orbitalbasis_oct_m::orbitalbasis_t::os2global

private

Definition at line 160 of file orbitalbasis.F90.

truncation

integer(int64) orbitalbasis_oct_m::orbitalbasis_t::truncation

private

Truncation method for the orbitals.

Definition at line 162 of file orbitalbasis.F90.

threshold

real(real64) orbitalbasis_oct_m::orbitalbasis_t::threshold = 0.01_real64

private

Threshold for orbital truncation.

Definition at line 163 of file orbitalbasis.F90.

normalize

logical, public orbitalbasis_oct_m::orbitalbasis_t::normalize = .true.

Do we normalize the orbitals.

Definition at line 165 of file orbitalbasis.F90.

use_submesh

logical, public orbitalbasis_oct_m::orbitalbasis_t::use_submesh = .false.

Do we use or not submeshes for the orbitals.

Definition at line 166 of file orbitalbasis.F90.

orthogonalization

logical, public orbitalbasis_oct_m::orbitalbasis_t::orthogonalization = .false.

Orthogonalization of the basis.

Definition at line 167 of file orbitalbasis.F90.

debugdir

character(len=256), public orbitalbasis_oct_m::orbitalbasis_t::debugdir

For debug.

Definition at line 169 of file orbitalbasis.F90.

combine_j_orbitals

logical, public orbitalbasis_oct_m::orbitalbasis_t::combine_j_orbitals

Do we combine j=l+1/2 and j=l-1/2 in a single orbital set.

Definition at line 171 of file orbitalbasis.F90.

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

• basis_set/orbitalbasis.F90