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Searched refs:qtb_therm (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dpint_qtb.F109 qtb_therm%g_fric(1) = 1.0_dp/qtb_therm%tau
111 qtb_therm%g_fric(i) = SQRT((1.d0/qtb_therm%tau)**2 + (qtb_therm%lamb)**2* &
117 ex = qtb_therm%c1(i)*qtb_therm%c1(i)
173 qtb_therm%cpt(ibead) = qtb_therm%cpt(ibead) + 1
181 CALL qtb_therm%gaussian_rng_stream%dump(qtb_therm%rng_status(qtb_therm%nf))
188 qtb_therm%r(qtb_therm%nf, ibead, idim) = qtb_therm%gaussian_rng_stream%next()
233 qtb_therm%ref_count = qtb_therm%ref_count - 1
314 IF (MOD(qtb_therm%nf, 2) /= 0) qtb_therm%nf = qtb_therm%nf + 1
475 (qtb_therm%nf - 1)*qtb_therm%step(1)
493 qtb_therm%cpt(1) = 2*(qtb_therm%step(1) - 1)
[all …]
H A Dpint_types.F137 TYPE(qtb_therm_type), POINTER :: qtb_therm component
H A Dpint_methods.F520 NULLIFY (pint_env%qtb_therm)
530 CALL pint_qtb_init(qtb_therm=pint_env%qtb_therm, &
773 CALL pint_qtb_release(pint_env%qtb_therm)
2293 qtb_therm=pint_env%qtb_therm)
2411 qtb_therm=pint_env%qtb_therm)
H A Dinput_cp2k_restarts.F1016 CALL string_to_ascii(pint_env%qtb_therm%rng_status(1), &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dpint_qtb.F112 qtb_therm%g_fric(1) = 1.0_dp/qtb_therm%tau
114 qtb_therm%g_fric(i) = SQRT((1.d0/qtb_therm%tau)**2 + (qtb_therm%lamb)**2* &
120 ex = qtb_therm%c1(i)*qtb_therm%c1(i)
178 qtb_therm%cpt(ibead) = qtb_therm%cpt(ibead) + 1
194 … qtb_therm%r(qtb_therm%nf, ibead, idim) = next_random_number(qtb_therm%gaussian_rng_stream)
239 qtb_therm%ref_count = qtb_therm%ref_count - 1
321 IF (MOD(qtb_therm%nf, 2) /= 0) qtb_therm%nf = qtb_therm%nf + 1
483 (qtb_therm%nf - 1)*qtb_therm%step(1)
502 qtb_therm%cpt(1) = 2*(qtb_therm%step(1) - 1)
513 qtb_therm%cpt(ibead) = qtb_therm%cpt(ibead) + 1
[all …]
H A Dpint_types.F137 TYPE(qtb_therm_type), POINTER :: qtb_therm component
H A Dpint_methods.F529 NULLIFY (pint_env%qtb_therm)
539 CALL pint_qtb_init(qtb_therm=pint_env%qtb_therm, &
783 CALL pint_qtb_release(pint_env%qtb_therm)
2309 qtb_therm=pint_env%qtb_therm)
2427 qtb_therm=pint_env%qtb_therm)
H A Dinput_cp2k_restarts.F1019 CALL string_to_ascii(pint_env%qtb_therm%rng_status(1), &