Go to the source code of this file.
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module | pint_qtb |
| Methods to apply the QTB thermostat to PI runs. Based on the PILE implementation from Felix Uhl (pint_pile.F)
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subroutine, public | pint_qtb::pint_qtb_init (qtb_therm, pint_env, normalmode_env, section) |
| initializes the data for a QTB run
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subroutine, public | pint_qtb::pint_qtb_step (vold, vnew, p, ndim, masses, qtb_therm) |
| ...
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subroutine, public | pint_qtb::pint_qtb_release (qtb_therm) |
| releases the qtb environment
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subroutine, public | pint_qtb::pint_calc_qtb_energy (pint_env) |
| returns the qtb kinetic energy contribution
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