Documentation for module qmmmx_types

Basic container type for QM/MM with force mixing.

source: qmmmx_types.F
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public Types:

qmmmx_env_type
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public Subroutines/Functions:

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releases the given qmmmx_env (see doc/ReferenceCounting.html)
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public Types:

TYPE :: qmmmx_env_type

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INTEGER
:: ref_count = 1 ...
POINTER :: core => NULL() ...
POINTER :: ext => NULL() ...

SUBROUTINEqmmmx_env_get(qmmmx_env, subsys, potential_energy, kinetic_energy)

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Arguments:
POINTER
:: qmmmx_env ...
OPTIONAL, POINTER
:: subsys ...
REAL(dp),
INTENT(out),
OPTIONAL
:: potential_energy ...
REAL(dp),
INTENT(out),
OPTIONAL
:: kinetic_energy ...

SUBROUTINEqmmmx_env_release(qmmmx_env)

releases the given qmmmx_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: qmmmx_env the object to release

SUBROUTINEqmmmx_env_retain(qmmmx_env)

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Arguments:
POINTER
:: qmmmx_env ...