Nuclear masses incorrectly printed for variable-cell calculations

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5165 c92efa57-630b-4861-b058-cf58834340f0

PW/input.f90

@@ -1437,14 +1437,10 @@ SUBROUTINE iosys()
      !
   END IF
   !
-  ! ... Renata's dynamics uses masses in atomic units
-  !
-  IF ( calc /= ' ' ) amass = amass ! * amconv
-  !
-  ! ... set default value of wmass
-  !
   IF ( wmass == 0.D0 ) THEN
      !
+     ! ... set default value of wmass
+     !
 #if defined __PGI
      DO it = 1, nat_
         wmass = wmass + amass( ityp(it) )
@@ -1454,22 +1450,17 @@ SUBROUTINE iosys()
 #endif
      !
      wmass = wmass * amconv
-     !
      IF ( calc == 'nd' .OR. calc == 'nm' ) THEN
-        !
         wmass = 0.75D0 * wmass / pi / pi / omega**( 2.D0 / 3.D0 )
-        !
-     END IF
-     !
-     IF ( calc == 'cd' .OR. calc == 'cm' ) THEN
-        !
+     ELSE IF ( calc == 'cd' .OR. calc == 'cm' ) THEN
         wmass = 0.75D0 * wmass / pi / pi
-        !
      END IF
      !
      cmass  = wmass
      !
   ELSE
+     !
+     ! ... wmass is given in amu, Renata's dynamics uses masses in atomic units
      !
      cmass  = wmass * amconv
      !

PW/pw_restart.f90

@@ -93,7 +93,6 @@ MODULE pw_restart
       USE fixed_occ,            ONLY : tfixed_occ, f_inp
       USE ldaU,                 ONLY : lda_plus_u, Hubbard_lmax, Hubbard_l, &
                                        Hubbard_U, Hubbard_alpha
-      USE paw_variables,        ONLY : okpaw, ddd_paw
       USE spin_orb,             ONLY : lspinorb, domag
       USE symme,                ONLY : nrot, nsym, invsym, s, ftau, irt, &
                                        t_rev, sname

PW/pwcom.f90

@@ -377,7 +377,7 @@ MODULE cellmd
   LOGICAL :: lmovecell    ! used in cell relaxation
   !
   CHARACTER(LEN=2) :: &
-       calc               ! main switch for variable cell shape MD
+       calc='  '          ! main switch for variable cell shape MD
                           ! see readin, vcsmd and/or INPUT files
   !
 END MODULE cellmd

PW/summary.f90

@@ -198,13 +198,8 @@ SUBROUTINE summary()
   WRITE( stdout, '(/5x, "atomic species   valence    mass     pseudopotential")')
   xp = 1.d0
   DO nt = 1, ntyp
-     IF (calc.EQ.' ') THEN
-        WRITE( stdout, '(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))') &
+     WRITE( stdout, '(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))') &
                    atm(nt), zv(nt), amass(nt), upf(nt)%psd, xp
-     ELSE
-        WRITE( stdout, '(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))') &
-                   atm(nt), zv(nt), amass(nt)/amconv, upf(nt)%psd, xp
-     END IF
   ENDDO
 
   IF (calc.EQ.'cd' .OR. calc.EQ.'cm' ) &