Definition at line 181 of file ps.F90.
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| integer | projector_type |
| | Type of projectors - Can be HGH, KB, or relativistic KB (RKB) More...
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| integer | relativistic_treatment |
| | How relativitistic effects are defined - j_independent, j_dependent, or j_averaged !! Only relevant for Kleinmann-Bylander pseudo. More...
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| character(len=10), private | label |
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| integer, private | ispin |
| | Consider spin (ispin = 2) or not (ispin = 1) More...
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| real(real64), private | z |
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| real(real64) | z_val |
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| type(valconf_t) | conf |
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| type(logrid_t), private | g |
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| type(spline_t), dimension(:, :), allocatable | ur |
| | (1:confp, 1:ispin) atomic wavefunctions, as a function of r More...
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| type(spline_t), dimension(:, :), allocatable, private | ur_sq |
| | (1:confp, 1:ispin) atomic wavefunctions, as a function of r^2 More...
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| logical, dimension(:, :), allocatable | bound |
| | (1:confp, 1:ispin) is the state bound or not More...
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| integer | lmax |
| | maximum value of l to take More...
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| integer | llocal |
| | which component to take as local More...
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| type(spline_t) | vl |
| | local part More...
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| logical | no_vl = .false. |
| | no local part More...
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| 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...
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| real(real64) | rc_max |
| | The radius of the spheres that contain the projector functions. More...
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| integer | kbc |
| | Number of KB components (1 or 2 for TM ps, 3 for HGH) More...
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| integer, dimension(5) | projectors_per_l |
| | Number of projectors per l. Only for XML pseudopotentials. More...
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| real(real64), dimension(:,:,:), allocatable | h |
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| real(real64), dimension(:, :, :), allocatable | k |
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| type(spline_t), dimension(:, :), allocatable | kb |
| | Kleinman-Bylander projectors. More...
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| type(spline_t), dimension(:, :), allocatable | dkb |
| | derivatives of KB projectors More...
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| logical | nlcc |
| | .true. if the pseudo has non-linear core corrections. More...
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| type(spline_t) | core |
| | normalization \( \int dr 4 pi r^2 rho(r) = N \) More...
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| type(spline_t) | core_der |
| | derivative of the core correction More...
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| logical, private | has_long_range |
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| type(spline_t), private | vlr |
| | the long-range part of the local potential More...
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| type(spline_t) | vlr_sq |
| | the long-range part of the local potential in terms of \( r^2 \), to avoid the sqrt More...
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| type(spline_t) | nlr |
| | the charge density associated with the long-range part More...
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| real(real64) | sigma_erf |
| | the a constant in \( erf(r/(sqrt(2)*sigma))/r \) More...
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| logical, private | has_density |
| | does the species have a density? More...
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| type(spline_t), dimension(:), allocatable | density |
| | the atomic density for each spin More...
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| type(spline_t), dimension(:), allocatable | density_der |
| | the radial derivative for the atomic density for each spin More...
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| logical, private | is_separated |
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| logical | local |
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| integer | file_format |
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| integer, private | pseudo_type |
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| integer | exchange_functional |
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| integer | correlation_functional |
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1.9.4