IPEAD: Difference between revisions
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{{TAGDEF|IPEAD|1 {{!}} 2 {{!}} 3 {{!}} 4|4}} | {{TAGDEF|IPEAD|1 {{!}} 2 {{!}} 3 {{!}} 4|4}} | ||
Description: {{TAG|IPEAD}} specifies the order of the finite difference stencil used to compute the derivative of the cell-periodic part of the orbitals w.r.t. '''k''' | Description: {{TAG|IPEAD}} specifies the order of the finite difference stencil used to compute the derivative of the cell-periodic part of the orbitals w.r.t. '''k''', |∇<sub>'''k'''</sub>u<sub>n'''k'''</sub>⟩ ({{TAG|LPEAD}}=.TRUE.), and the derivative of the polarization w.r.t. the orbitals, δ'''P'''/δ⟨ψ<sub>n'''k'''</sub>| ({{TAG|LCALCEPS}}=.TRUE., or {{TAG|EFIELD_PEAD}}≠'''0'''). | ||
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|LPEAD}}, | {{TAG|LPEAD}}, | ||
Revision as of 18:09, 20 March 2011
IPEAD = 1 | 2 | 3 | 4
Default: IPEAD = 4
Description: IPEAD specifies the order of the finite difference stencil used to compute the derivative of the cell-periodic part of the orbitals w.r.t. k, |∇kunk⟩ (LPEAD=.TRUE.), and the derivative of the polarization w.r.t. the orbitals, δP/δ⟨ψnk| (LCALCEPS=.TRUE., or EFIELD_PEAD≠0).
Related Tags and Sections
LPEAD, LCALCEPS, EFIELD_PEAD, Berry phases and finite electric fields