ATOMIC_PROJECTOR_TENSORIAL

Specifies shell occupations used to generate atomic projector functions for tensorial DFT+U. [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• SHELL_CHARGE

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &ATOMIC_PROJECTOR_TENSORIAL ON

Description: Controls the activation of the ATOMIC_PROJECTOR_TENSORIAL section

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SHELL_CHARGE

Type: real[4]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000
Usage: SHELL_CHARGE 0.0 0.0 1.0 0.0

Description: Specifies shell-resolved charge offsets used to define the reference atomic state for constructing the tensorial DFT+U+J projector. The four values correspond to the s, p, d, and f shells, respectively. A value of 0.0 means that the corresponding shell retains its neutral-atom occupation. Positive values remove electrons from a shell, whereas negative values add electrons. Fractional values are allowed.

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