| /dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
| H A D | runcp.f90 | 15 ( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec_bgrp, c0_bgrp, cm_bgrp, fromscra, restart ) argument
49 REAL(DP) :: ema0bg(:), dt2bye local
100 ccc = fccc * dt2bye
101 emadt2 = dt2bye * ema0bg
298 ( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec, c0, cm, intermed, fromscra, & argument
326 REAL(DP) :: ema0bg(:), dt2bye local
385 ccc = fccc * dt2bye
386 emadt2 = dt2bye * ema0bg
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| H A D | move_electrons.f90 | 11 cm_bgrp, phi_bgrp, enthal, enb, enbi, fccc, ccc, dt2bye, stress, l_cprestart ) argument
56 REAL(DP), INTENT(IN) :: dt2bye local
163 CALL runcp_uspp_force_pairing( nfi, fccc, ccc, ema0bg, dt2bye, &
168 CALL runcp_uspp( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec_bgrp, c0_bgrp, cm_bgrp )
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| H A D | fromscra.f90 | 77 REAL(DP) :: dt2bye local
101 dt2bye = delt * delt / emass
236 CALL runcp_uspp_force_pairing( nfi, fccc, ccc, ema0bg, dt2bye, rhos,&
243 …CALL runcp_uspp( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec_bgrp, cm_bgrp, c0_bgrp, fromscra = .TRU…
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| H A D | cp_interfaces.f90 | 312 ( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec_bgrp, c0_bgrp, cm_bgrp, fromscra, restart )
317 real(DP) :: ema0bg(:), dt2bye local
330 ( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec, c0, cm, intermed, fromscra, &
336 REAL(DP) :: ema0bg(:), dt2bye local
752 & enbi, fccc, ccc, dt2bye, stress,l_cprestart )
760 REAL(DP), INTENT(IN) :: dt2bye local
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| H A D | cpr.f90 | 145 enow, econs, econt, fccc, ccc, bigr, dt2bye local
216 dt2bye = dt2 / emass
345 enthal, enb, enbi, fccc, ccc, dt2bye, stress, .false. )
822 enbi, fccc, ccc, dt2bye, stress,.true. )
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| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | CPSampleStepper.cpp | 39 double dt2bye = (emass == 0.0) ? 0.5 / s.wf.ecut() : dt*dt/emass; in CPSampleStepper() local
45 dt2bye /= facs; in CPSampleStepper()
52 mdwf_stepper = new MDWavefunctionStepper(s.wf,s.wfv,dt,dt2bye,tmap); in CPSampleStepper()
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| H A D | MDWavefunctionStepper.h | 43 double dt, double dt2bye, TimerMap& tmap);
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| H A D | MDWavefunctionStepper.cpp | 28 Wavefunction *wfv, double dt, double dt2bye, TimerMap& tmap) : in MDWavefunctionStepper() argument
29 wfv_(wfv), dt_(dt), dt2bye_(dt2bye), WavefunctionStepper(wf,tmap) in MDWavefunctionStepper()
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| H A D | BOSampleStepper.cpp | 234 double dt2bye = (emass == 0.0) ? 0.5 / wf.ecut() : dt*dt/emass; in step() local
240 dt2bye /= facs; in step()
242 wf_stepper = new SDWavefunctionStepper(wf,dt2bye,tmap); in step()
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| H A D | notes | 1068 bug fix: MDWavefunctionStepper.C: correct dt2bye when ecuts>0.
1362 Fixed bug in PSD optimization: G=0 coefficient had zero value of dt2bye.
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