- Fix in CP for units of input pressure.

Input external pressure is in KBar and not in GPa like it was formerly in CP.
  Then from now on input value for variable "press" in cell namelist
  should be given in KBar like it is written on the documentation!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6964 c92efa57-630b-4861-b058-cf58834340f0

Modules/cell_base.f90

@@ -325,7 +325,7 @@
         s = s - box%perd*nint(s)
         rout = matmul(box%hmat(:,:),s)
         IF (present(nl)) THEN
-          s = DBLE(nl)
+          s = REAL( nl, DP )
           rout = rout + matmul(box%hmat(:,:),s)
         END IF
       END FUNCTION pbc
@@ -398,7 +398,7 @@ END FUNCTION saw
         REAL(DP),  INTENT(IN)  :: X1,Y1,Z1
         REAL(DP),  INTENT(OUT) :: X2,Y2,Z2
         REAL(DP) MIC
-        MIC = DBLE(M)
+        MIC = REAL( M, DP )
         X2 = X1 - DNINT(X1/MIC)*MIC
         Y2 = Y1 - DNINT(Y1/MIC)*MIC
         Z2 = Z1 - DNINT(Z1/MIC)*MIC
@@ -415,7 +415,7 @@ END FUNCTION saw
         REAL(DP),  INTENT(IN)  :: v(3)
         REAL(DP),  INTENT(OUT) :: w(3)
         REAL(DP) :: MIC
-        MIC = DBLE(M)
+        MIC = REAL( M, DP )
         w(1) = v(1) - DNINT(v(1)/MIC)*MIC
         w(2) = v(2) - DNINT(v(2)/MIC)*MIC
         w(3) = v(3) - DNINT(v(3)/MIC)*MIC
@@ -441,7 +441,7 @@ END FUNCTION saw
     REAL(DP), INTENT(IN) :: a_ , b_ , c_ , cosab, cosac, cosbc
     CHARACTER(LEN=*), INTENT(IN) :: cell_dofree
     REAL(DP),  INTENT(IN) :: wc_ , frich_ , greash_ , total_ions_mass
-    REAL(DP),  INTENT(IN) :: press_  ! external pressure from imput ( GPa )
+    REAL(DP),  INTENT(IN) :: press_  ! external pressure from imput ( in KBar = 0.1 GPa )
 
 
     REAL(DP) :: b1(3), b2(3), b3(3)
@@ -467,14 +467,15 @@ END FUNCTION saw
       CALL errore( ' cell_base_init ', ' do not specify both celldm and a,b,c!', 1 )
     END IF
 
-    press  = press_ / au_gpa
+    press  = press_ / 10.0_DP ! convert press in KBar to GPa
+    press  = press  / au_gpa  ! convert to AU
     !  frich  = frich_   ! for the time being this is set elsewhere
     greash = greash_
 
     WRITE( stdout, 105 )
     WRITE( stdout, 110 ) press_
 105 format(/,3X,'Simulation Cell Parameters (from input)')
-110 format(  3X,'external pressure       = ',f15.2,' [GPa]')
+110 format(  3X,'external pressure       = ',f15.2,' [KBar]')
 
     wmass  = wc_
     IF( wmass == 0.0_DP ) THEN
@@ -765,7 +766,7 @@ END FUNCTION saw
     dt2 = delt * delt
     DO j=1,3
       DO i=1,3
-        hnew(i,j) = h(i,j) + dt2 * fcell(i,j) * iforceh(i,j)
+        hnew(i,j) = h(i,j) + dt2 * fcell(i,j) * REAL( iforceh(i,j), DP )
       ENDDO
     ENDDO
     RETURN
@@ -782,7 +783,7 @@ END FUNCTION saw
     LOGICAL,      INTENT(IN) :: tnoseh
 
     REAL(DP) :: htmp(3,3)
-    REAL(DP) :: verl1, verl2, verl3, dt2, ftmp
+    REAL(DP) :: verl1, verl2, verl3, dt2, ftmp, v1, v2, v3
     INTEGER      :: i, j
   
     dt2 = delt * delt
@@ -795,15 +796,18 @@ END FUNCTION saw
       htmp = 0.0_DP
     END IF
 
-    verl1 = 2.0_DP / ( 1.0_DP + ftmp )
+    verl1 = 2.0_DP / ( 1.0_DP + ftmp ) 
     verl2 = 1.0_DP - verl1
     verl3 = dt2 / ( 1.0_DP + ftmp )
+    verl1 = verl1 - 1.0_DP
+
   
     DO j=1,3
       DO i=1,3
-        hnew(i,j) = h(i,j) + ( ( verl1 - 1.0_DP ) * h(i,j)               &
-     &     + verl2 * hold(i,j) + &
-             verl3 * ( fcell(i,j) - htmp(i,j) ) ) * iforceh(i,j)
+        v1 = verl1 * h(i,j)
+        v2 = verl2 * hold(i,j)
+        v3 = verl3 * ( fcell(i,j) - htmp(i,j) )
+        hnew(i,j) = h(i,j) + ( v1 + v2 + v3 ) * REAL( iforceh(i,j), DP )
       ENDDO
     ENDDO
     RETURN
@@ -871,6 +875,8 @@ END FUNCTION saw
 
     REAL(DP) :: hnos(3,3)
 
+    hnew = 0.0
+
     if( tnoseh ) then
       hnos = vnhh * velh
     else