Documentation for module population_analyses

Provide various population analyses and print the requested output information

source: population_analyses.F
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public Subroutines/Functions:

Perform a Lowdin population analysis based on a symmetric orthogonalisation of the density matrix using S^(1/2)
Perform a Mulliken population analysis

SUBROUTINElowdin_population_analysis(qs_env, output_unit, print_level)

Perform a Lowdin population analysis based on a symmetric orthogonalisation of the density matrix using S^(1/2)

Arguments:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: output_unit ...
INTEGER,
INTENT(in)
:: print_level ...

SUBROUTINEmulliken_population_analysis(qs_env, output_unit, print_level)

Perform a Mulliken population analysis

Arguments:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: output_unit ...
INTEGER,
INTENT(in)
:: print_level ...