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Casida
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KdotP
--- KdotPCalcSecondOrder
--- KdotPCalculateEffectiveMasses
--- KdotPEta
--- KdotPOccupiedSolutionMethod
--- KdotPUseNonLocalPseudopotential
--- KdotPVelMethod
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KdotPCalcSecondOrder
KdotPCalcSecondOrder
Section Linear Response::KdotP
Type logical
Default false
If true, calculates second-order response of wavefunctions as well as first-order response.
Note that the second derivative of the Hamiltonian is NOT included in this calculation.
This is needed for a subsequent run in CalculationMode = em_resp with EMHyperpol .
Source information
sternheimer/kdotp.F90 : 473
call parse_variable ( sys % namespace , 'KdotPCalcSecondOrder' , . false ., calc_2nd_order )