Masking for the element record.
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character(len=symbol_length) | sym = '' |
| | Element symbol of specie represented by this record.
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integer | num = 0 |
| | Atomic number of the specie represented by this record.
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logical | zeff |
| | Effective nuclear charge used in repulsion.
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logical | alpha |
| | Repulsion exponent.
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logical | xbond |
| | Halogen bonding strength.
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integer | nsh |
| | Number of valence and polarization shells.
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logical, dimension(:), allocatable | levels |
| | Atomic level energies for each shell.
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logical, dimension(:), allocatable | slater |
| | Slater exponents of the STO-NG functions for each shell.
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logical, dimension(:), allocatable | kcn |
| | CN dependent shift of the self energy for each shell.
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logical, dimension(:), allocatable | shpoly |
| | Polynomial enhancement for Hamiltonian elements.
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logical | gam |
| | Chemical hardness / Hubbard parameter.
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logical, dimension(:), allocatable | lgam |
| | Relative chemical hardness for each shell.
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logical | gam3 |
| | Atomic Hubbard derivative.
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logical | dkernel |
| | Dipolar exchange-correlation kernel.
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logical | qkernel |
| | Quadrupolar exchange-correlation kernel.
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Masking for the element record.
The documentation for this type was generated from the following file:
- /home/runner/work/tblite/tblite/src/tblite/param/element.f90
