Documentation for module qs_core_hamiltonian

Calculation of the core Hamiltonian integral matrix over Cartesian Gaussian-type functions.

source: qs_core_hamiltonian.F
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public Subroutines/Functions:

Cosntruction of the QS Core Hamiltonian Matrix
Possibly prints matrices after the construction of the Core Hamiltonian Matrix

SUBROUTINEbuild_core_hamiltonian_matrix(qs_env, calculate_forces)

Cosntruction of the QS Core Hamiltonian Matrix

Arguments:
POINTER
:: qs_env ...
LOGICAL,
INTENT(in)
:: calculate_forces ...

SUBROUTINEdump_info_core_hamiltonian(qs_env, calculate_forces)

Possibly prints matrices after the construction of the Core Hamiltonian Matrix

Arguments:
POINTER
:: qs_env ...
LOGICAL,
INTENT(in)
:: calculate_forces ...