Documentation for module pint_qtb

Methods to apply the QTB thermostat to PI runs. Based on the PILE implementation from Felix Uhl (pint_pile.F)

source: pint_qtb.F
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public Subroutines/Functions:

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SUBROUTINEpint_calc_qtb_energy(pint_env)

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Arguments:
POINTER
:: pint_env ...

SUBROUTINEpint_qtb_init(qtb_therm, pint_env, normalmode_env, section)

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Arguments:
POINTER
:: qtb_therm ...
POINTER
:: pint_env ...
POINTER
:: normalmode_env ...
POINTER
:: section ...

SUBROUTINEpint_qtb_release(qtb_therm)

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Arguments:
POINTER
:: qtb_therm ...

SUBROUTINEpint_qtb_step(vold, vnew, p, ndim, masses, qtb_therm)

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Arguments:
REAL(dp),
POINTER
:: vold(:,:) ...
REAL(dp),
POINTER
:: vnew(:,:) ...
INTEGER,
INTENT(in)
:: p ...
INTEGER,
INTENT(in)
:: ndim ...
REAL(dp),
INTENT(in)
:: masses(:,:) ...
POINTER
:: qtb_therm ...