From 4c65459fa46bb3007a60ea26f643ffe5e69988a0 Mon Sep 17 00:00:00 2001 From: silviu Date: Wed, 23 Nov 2005 16:10:58 +0000 Subject: [PATCH] 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 --- CPV/cpr.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/CPV/cpr.f90 b/CPV/cpr.f90 index 7bd3b0399..e849f861c 100644 --- a/CPV/cpr.f90 +++ b/CPV/cpr.f90 @@ -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 )