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real(wp), dimension(:, :), allocatable | selfenergy |
| | Atomic level information.
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real(wp), dimension(:, :), allocatable | kcn |
| | Coordination number dependence of the atomic levels.
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real(wp), dimension(:, :), allocatable | kcn_en |
| | Electronegativity scaled coordination number dependence of the atomic levels.
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real(wp), dimension(:, :), allocatable | kq1 |
| | Charge dependence of the atomic levels.
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real(wp), dimension(:, :), allocatable | kq2 |
| | Charge dependence of the atomic levels.
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real(wp), dimension(:, :, :, :), allocatable | hscale |
| | Enhancement factor to scale the Hamiltonian elements.
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real(wp), dimension(:, :), allocatable | shpoly |
| | Polynomial coefficients for distance dependent enhancement factor.
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real(wp), dimension(:), allocatable | rad |
| | Atomic radius for polynomial enhancement.
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real(wp), dimension(:, :), allocatable | refocc |
| | Reference occupation numbers.
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real(wp), dimension(:, :), allocatable | ksig |
| | Diatomic frame scaling of sigma bonding contribution.
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real(wp), dimension(:, :), allocatable | kpi |
| | Diatomic frame scaling of pi bonding contribution.
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real(wp), dimension(:, :), allocatable | kdel |
| | Diatomic frame scaling of delta bonding contribution.
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logical | do_diat_scale = .false. |
| | Perform diatomic frame scaling for the overlap in the Hamiltonian.
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1.17.0