*** pcgrad.F Fri Jan 14 09:39:03 2005 --- pcgrad.F-new Fri Jan 14 09:33:53 2005 *************** *** 266,278 **** CALL GIVE_SCR_LINESR(LLINESR,TAG,NSTATE) CALL TEST_SCR('LINESR',TAG,LSCR,LLINESR) C ==--------------------------------------------------------------== ! IF(PARENT) THEN ! CALL EBACK(0) ! ENDIF NFUNC=0 E0=ETOT CALL DSCAL(2*NGW*NSTATE,FAC,P(1,1),1) - IF(CNORM.LT.1.0D-5) THEN C The norm is small. C To avoid the error between forces and energies --- 266,275 ---- CALL GIVE_SCR_LINESR(LLINESR,TAG,NSTATE) CALL TEST_SCR('LINESR',TAG,LSCR,LLINESR) C ==--------------------------------------------------------------== ! CALL EBACK(0) NFUNC=0 E0=ETOT CALL DSCAL(2*NGW*NSTATE,FAC,P(1,1),1) IF(CNORM.LT.1.0D-5) THEN C The norm is small. C To avoid the error between forces and energies *************** *** 425,433 **** ELSEIF(ALAM.LT.0.2D0) THEN FAC=FAC*0.75D0 ENDIF ! IF(PARENT) THEN ! CALL EBACK(1) ! ENDIF C ==--------------------------------------------------------------== RETURN END --- 422,428 ---- ELSEIF(ALAM.LT.0.2D0) THEN FAC=FAC*0.75D0 ENDIF ! CALL EBACK(1) C ==--------------------------------------------------------------== RETURN END