Documentation for module scptb_core_matrix

Calculation of the Hamiltonian integral and Overlap matrices and for SCP-TB methods

source: scptb_core_matrix.F
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public Subroutines/Functions:

Builds the SCPTB core Hamiltonian matrix and its derivatives

SUBROUTINEbuild_scptb_core_matrix(qs_env, calculate_forces)

Builds the SCPTB core Hamiltonian matrix and its derivatives

Arguments:
POINTER
:: qs_env The QS environment
LOGICAL,
INTENT(in)
:: calculate_forces Flag to toggle force calculation