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''', |&nabla;<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang; ({{TAG|LPEAD}}=.TRUE.), and the derivative of the polarization w.r.t. the orbitals, &delta;'''P'''/&delta;&lang;&psi;<sub>n'''k'''</sub>| ({{TAG|LCALCEPS}}=.TRUE., or {{TAG|EFIELD_PEAD}}&ne;'''0''').
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''', |&nabla;<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang; ({{TAG|LPEAD}}=.TRUE.), and the derivative of the polarization w.r.t. the orbitals, &delta;'''P'''/&delta;&lang;&psi;<sub>n'''k'''</sub>| for ({{TAG|LCALCEPS}}=.TRUE., or {{TAG|EFIELD_PEAD}}&ne;'''0''').
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== Related Tags and Sections ==
== Related Tags and Sections ==

Revision as of 18:31, 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| for (LCALCEPS=.TRUE., or EFIELD_PEAD0).


Related Tags and Sections

LPEAD, LCALCEPS, EFIELD_PEAD, Berry phases and finite electric fields


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