atomic_orbital.F90 File Reference

Go to the source code of this file.

Modules
module	atomic_orbital_oct_m

Functions/Subroutines
real(real64) function, public	atomic_orbital_oct_m::atomic_orbital_get_radius (species, mesh, iorb, ispin, truncation, threshold)
subroutine, public	atomic_orbital_oct_m::atomic_orbital_init_submesh (namespace, space, latt, center, mesh, sm, radius)
	Initialize a submesh given a center and a radius. More...
subroutine, public	atomic_orbital_oct_m::dget_atomic_orbital (namespace, space, latt, pos, species, mesh, sm, ii, ll, jj, os, orbind, radius, d_dim, use_mesh, normalize, index_shift)
	This routine returns the atomic orbital basis – provided by the pseudopotential structure in geo. More...
subroutine, public	atomic_orbital_oct_m::datomic_orbital_get_submesh (species, submesh, ii, ll, mm, ispin, phi, derivative)
subroutine, public	atomic_orbital_oct_m::datomic_orbital_get_submesh_safe (species, submesh, ii, ll, mm, ispin, phi)
subroutine, public	atomic_orbital_oct_m::zget_atomic_orbital (namespace, space, latt, pos, species, mesh, sm, ii, ll, jj, os, orbind, radius, d_dim, use_mesh, normalize, index_shift)
	This routine returns the atomic orbital basis – provided by the pseudopotential structure in geo. More...
subroutine, public	atomic_orbital_oct_m::zatomic_orbital_get_submesh (species, submesh, ii, ll, mm, ispin, phi, derivative)
subroutine, public	atomic_orbital_oct_m::zatomic_orbital_get_submesh_safe (species, submesh, ii, ll, mm, ispin, phi)

Variables
character(len=1), dimension(0:3), parameter, public	atomic_orbital_oct_m::l_notation = (/ 's', 'p', 'd', 'f' /)
integer, parameter, public	atomic_orbital_oct_m::max_l = 4