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upper and lower temperature bounds for velocity rescaling were not properly 

defined. [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2506 c92efa57-630b-4861-b058-cf58834340f0
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silviu 2005-11-23 16:10:58 +00:00
parent 50b072a3cc
commit 4c65459fa4
1 changed files with 2 additions and 2 deletions
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4
CPV/cpr.f90
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@ -155,7 +155,7 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
enow, econs, econt, ettt, ccc, bigr, dt2bye
REAL(DP) :: ekinc0, ekinp, ekinpr, ekinc
REAL(DP) :: temps(nsx)
REAL(DP) :: ekinh, temphc, temp1, temp2, randy
REAL(DP) :: ekinh, temphc, randy
REAL(DP) :: delta_etot
REAL(DP) :: ftmp, enb, enbi
INTEGER :: is, nacc, ia, j, iter, i, isa, ipos
@ -495,7 +495,7 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
!
IF ( tcp .OR. tcap .AND. tfor .AND. .NOT.thdyn ) THEN
!
IF ( tempp > temp1 .OR. tempp < temp2 .AND. tempp /= 0.D0 ) THEN
IF ( tempp > (tempw+tolp) .OR. tempp < (tempw-tolp) .AND. tempp /= 0.D0 ) THEN
!
CALL ions_vrescal( tcap, tempw, tempp, taup, &
tau0, taum, na, nsp, fion, iforce, pmass, delt )