A type storing the information and data about a pseudopotential.
Definition at line 189 of file ps.F90.
|
| integer | projector_type |
| | Type of projectors - Can be HGH, KB, or relativistic KB (RKB) More...
|
| |
| integer | relativistic_treatment |
| | How relativitistic effects are defined - j_independent, j_dependent, or j_averaged !! Only relevant for Kleinmann-Bylander pseudo. More...
|
| |
| character(len=10), private | label |
| | Label of the element. More...
|
| |
| integer, private | ispin |
| | Consider spin (ispin = 2) or not (ispin = 1) More...
|
| |
| real(real64), private | z |
| | Total charge of the pseudo-ion. More...
|
| |
| real(real64) | z_val |
| | Valence charge of the pseudo-ion. More...
|
| |
| type(valconf_t) | conf |
| |
| type(logrid_t), private | g |
| | Logarithmic grid associated with the pseudopotential. More...
|
| |
| type(spline_t), dimension(:, :), allocatable | ur |
| | (1:confp, 1:ispin) atomic wavefunctions, as a function of r More...
|
| |
| logical, dimension(:, :), allocatable | bound |
| | (1:confp, 1:ispin) is the state bound or not More...
|
| |
| integer | lmax |
| | maximum value of l to take More...
|
| |
| integer | llocal |
| | which component to take as local More...
|
| |
| type(spline_t) | vl |
| | local part More...
|
| |
| logical | no_vl = .false. |
| | no local part More...
|
| |
| real(real64) | projectors_sphere_threshold |
| | The projectors are localized in real space, and so they are contained in a sphere whose radius is computed by making sure that the projector functions absolute value is below this threshold, for points outside the sphere. More...
|
| |
| real(real64) | rc_max |
| | The radius of the spheres that contain the projector functions. More...
|
| |
| integer | kbc |
| | Number of KB components (1 or 2 for TM ps, 3 for HGH) More...
|
| |
| integer, dimension(5) | projectors_per_l |
| | Number of projectors per l. Only for XML pseudopotentials. More...
|
| |
| real(real64), dimension(:,:,:), allocatable | h |
| |
| real(real64), dimension(:, :, :), allocatable | k |
| |
| type(spline_t), dimension(:, :), allocatable | kb |
| | Kleinman-Bylander projectors. More...
|
| |
| type(spline_t), dimension(:, :), allocatable | dkb |
| | derivatives of KB projectors More...
|
| |
| logical | nlcc |
| | .true. if the pseudo has non-linear core corrections. More...
|
| |
| type(spline_t) | core |
| | normalization \( \int dr 4 pi r^2 rho(r) = N \) More...
|
| |
| type(spline_t) | core_der |
| | derivative of the core correction More...
|
| |
| logical, private | has_long_range |
| |
| logical, private | is_separated |
| |
| type(spline_t), private | vlr |
| | the long-range part of the local potential. Only for debugging More...
|
| |
| type(spline_t) | nlr |
| | the charge density associated with the long-range potential More...
|
| |
| real(real64) | sigma_erf |
| | the range-separation constant in \( erf(r/(sqrt(2)*sigma))/r \) More...
|
| |
| logical, private | has_density |
| | does the species have a density? More...
|
| |
| type(spline_t), dimension(:), allocatable | density |
| | the atomic density for each spin More...
|
| |
| type(spline_t), dimension(:), allocatable | density_der |
| | the radial derivative for the atomic density for each spin More...
|
| |
| logical | local |
| |
| integer | file_format |
| |
| integer, private | pseudo_type |
| |
| integer | exchange_functional |
| |
| integer | correlation_functional |
| |
1.9.4