Documentation for module qmmm_se_energy

Calculation of the QMMM Hamiltonian integral matrix for semi-empirical methods

source: qmmm_se_energy.F
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public Subroutines/Functions:

Constructs the 1-el semi-empirical hamiltonian

SUBROUTINEbuild_se_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env)

Constructs the 1-el semi-empirical hamiltonian

Arguments:
POINTER
:: qs_env ...
POINTER
:: qmmm_env ...
POINTER
:: particles_mm(:) ...
TYPE(cell_type),
POINTER
:: mm_cell ...
POINTER
:: para_env ...