Documentation for module qs_dftb3_methods

Calculation of DFTB3 Terms

source: qs_dftb3_methods.F
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public Subroutines/Functions:

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SUBROUTINEbuild_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy)

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Arguments:
POINTER
:: qs_env ...
POINTER
:: ks_matrix(:,:) ...
POINTER
:: rho ...
REAL(dp)
:: mcharge(:) ...
POINTER
:: energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
LOGICAL,
INTENT(in)
:: just_energy ...