|
| class(jellium_slab_t) function, pointer | jellium_slab_constructor (label, index) |
| |
| subroutine | jellium_slab_finalize (this) |
| |
| class(jellium_sphere_t) function, pointer | jellium_sphere_constructor (label, index) |
| |
| subroutine | jellium_sphere_finalize (this) |
| |
| class(jellium_charge_t) function, pointer | jellium_charge_constructor (label, index) |
| |
| subroutine | jellium_charge_finalize (this) |
| |
| class(species_from_file_t) function, pointer | species_from_file_constructor (label, index) |
| |
| subroutine | species_from_file_finalize (this) |
| |
| class(species_user_defined_t) function, pointer | species_user_defined_constructor (label, index) |
| |
| subroutine | species_user_defined_finalize (this) |
| |
| class(species_charge_density_t) function, pointer | species_charge_density_constructor (label, index) |
| |
| subroutine | species_charge_density_finalize (this) |
| |
| real(real64) pure function | jellium_get_omega (spec) |
| |
| real(real64) pure function | jellium_radius (spec) |
| |
| pure subroutine | jellium_set_radius (spec, radius) |
| |
| real(real64) pure function | jellium_thick (spec) |
| |
| pure subroutine | jellium_set_thickness (spec, thick) |
| |
| character(len=200) pure function | jellium_rho_string (spec) |
| |
| character(len=200) pure function | species_rho_string (spec) |
| |
| complex(real64) function | jellium_userdef_pot (spec, dim, xx, r) |
| |
| real(real64) function | jellium_userdef_omega (spec, dim) |
| | Estimate the frequency of the Gaussian envelope, exp(-omega*r^2/2), used to build the guess orbitals of a user-defined potential (see atomic_orbital_get_submesh). More...
|
| |
| subroutine | jellium_iwf_fix_qn (spec, namespace, nspin, dim) |
| | set up quantum numbers of orbitals More...
|
| |
| real(real64) pure function | jellium_get_iwf_radius (spec, ii, is, threshold) |
| | Return radius outside which orbital is less than threshold value 0.001. More...
|
| |
| logical pure function | jellium_is_local (spec) |
| |
| subroutine | jellium_init_potential (this, namespace, grid_cutoff, filter) |
| | Some operations like filtering of the potentials. More...
|
| |
| subroutine | jellium_debug (spec, dir, namespace, gmax) |
| |
| subroutine | jellium_build (spec, namespace, ispin, dim, print_info) |
| |
| logical pure function | jellium_user_defined (spec) |
| | Is the species user-defined or not. More...
|
| |
| real(real64) pure function | jellium_slab_density (slab, box_dim) |
| | Returns the electron density of a jellium slab. More...
|
| |
|
| integer, parameter, public | species_jellium = 3 |
| | jellium sphere. More...
|
| |
| integer, parameter, public | species_jellium_slab = 4 |
| | jellium slab. More...
|
| |
| integer, parameter, public | species_jellium_charge_density = 129 |
| | jellium volume read from file More...
|
| |
| integer, parameter, public | species_usdef = 123 |
| | user-defined function for local potential More...
|
| |
| integer, parameter, public | species_charge_density = 125 |
| | user-defined function for charge density More...
|
| |
| integer, parameter, public | species_from_file = 126 |
| |
| real(real64) function jellium_oct_m::jellium_userdef_omega |
( |
class(species_user_defined_t), intent(in) |
spec, |
|
|
integer, intent(in) |
dim |
|
) |
| |
|
private |
Estimate the frequency of the Gaussian envelope, exp(-omega*r^2/2), used to build the guess orbitals of a user-defined potential (see atomic_orbital_get_submesh).
We use the curvature of the potential close to the origin, averaged over the directions. This is exact for a harmonic potential, and gives a sensible length scale for other confining potentials.
Definition at line 500 of file jellium.F90.
1.9.4