From 01ef90464b3fdf36b14e82983847100fd3099e65 Mon Sep 17 00:00:00 2001
From: dalcorso <dalcorso@c92efa57-630b-4861-b058-cf58834340f0>
Date: Fri, 5 Sep 2014 14:52:35 +0000
Subject: [PATCH] Bug fix: same problem as in previous commit, hopefully now
 solved.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11152 c92efa57-630b-4861-b058-cf58834340f0
---
 PW/src/input.f90   | 11 ++++++-----
 PW/src/wyckoff.f90 | 15 ++++++++++-----
 2 files changed, 16 insertions(+), 10 deletions(-)

diff --git a/PW/src/input.f90 b/PW/src/input.f90
index 1fd1d5266..b9207b087 100644
--- a/PW/src/input.f90
+++ b/PW/src/input.f90
@@ -252,7 +252,7 @@ SUBROUTINE iosys()
                                pot_extrapolation,  wfc_extrapolation,          &
                                w_1, w_2, trust_radius_max, trust_radius_min,   &
                                trust_radius_ini, bfgs_ndim, rd_pos, sp_pos, &
-                               rd_for, lsg
+                               rd_for, rd_if_pos => if_pos, lsg
   !
   ! ... CELL namelist
   !
@@ -1235,8 +1235,8 @@ SUBROUTINE iosys()
         CALL errore('input','The option crystal_sg requires the space group &
                                                    &number',1 )
         
-     CALL sup_spacegroup(rd_pos,sp_pos,rd_for,space_group,nat,uniqueb,&
-              rhombohedral,origin_choice,ibrav_sg)
+     CALL sup_spacegroup(rd_pos,sp_pos,rd_for,rd_if_pos,space_group,nat,&
+              uniqueb,rhombohedral,origin_choice,ibrav_sg)
      IF (ibrav==-1) THEN
         ibrav=ibrav_sg
      ELSEIF (ibrav /= ibrav_sg) THEN
@@ -1475,7 +1475,7 @@ SUBROUTINE read_cards_pw ( psfile, tau_format )
   USE ions_base,          ONLY : if_pos_ =>  if_pos, amass, fixatom
   USE control_flags,      ONLY : textfor, tv0rd
   USE wyckoff,            ONLY : nattot, tautot, ityptot, extfortot, &
-                                 clean_spacegroup
+                                 if_postot, clean_spacegroup
   !
   IMPLICIT NONE
   !
@@ -1514,6 +1514,7 @@ SUBROUTINE read_cards_pw ( psfile, tau_format )
      tau(:,:)=tautot(:,:)
      ityp(:) = ityptot(:)
      extfor(:,:) = extfortot(:,:)
+     if_pos_(:,:) = if_postot(:,:)
      CALL clean_spacegroup()
   ELSE 
      DO ia = 1, nat
@@ -1521,6 +1522,7 @@ SUBROUTINE read_cards_pw ( psfile, tau_format )
         tau(:,ia) = rd_pos(:,ia)
         ityp(ia)  = sp_pos(ia)
         extfor(:,ia) = rd_for(:,ia)
+        if_pos_(:,ia) = if_pos(:,ia)
         !
      ENDDO
   ENDIF
@@ -1542,7 +1544,6 @@ SUBROUTINE read_cards_pw ( psfile, tau_format )
   ! ... if_pos whose value is 0 when the coordinate is to be kept fixed, 1
   ! ... otherwise. 
   !
-  if_pos_(:,:) = if_pos(:,1:nat)
   fixatom = COUNT( if_pos_(1,:)==0 .AND. if_pos_(2,:)==0 .AND. if_pos_(3,:)==0 )
   !
   tau_format = trim( atomic_positions )
diff --git a/PW/src/wyckoff.f90 b/PW/src/wyckoff.f90
index 607ce9b75..dbeba6067 100644
--- a/PW/src/wyckoff.f90
+++ b/PW/src/wyckoff.f90
@@ -4,24 +4,26 @@ USE space_group, ONLY : sym_brav, find_equivalent_tau
 IMPLICIT NONE
 
 INTEGER :: nattot
-REAL(DP), ALLOCATABLE :: tautot(:,:)
-INTEGER, ALLOCATABLE :: ityptot(:), extfortot(:,:)
+REAL(DP), ALLOCATABLE :: tautot(:,:), extfortot(:,:)
+INTEGER, ALLOCATABLE :: ityptot(:), if_postot(:,:)
 
 SAVE
 PRIVATE
 
-PUBLIC sup_spacegroup, clean_spacegroup, nattot, tautot, ityptot, extfortot
+PUBLIC sup_spacegroup, clean_spacegroup, nattot, tautot, ityptot, extfortot, &
+       if_postot
 
 CONTAINS
 
-   SUBROUTINE sup_spacegroup(tau,ityp,extfor,space_group_number,not_eq,uniqueb,&
-              rhombohedral,choice,ibrav)
+   SUBROUTINE sup_spacegroup(tau,ityp,extfor,if_pos,space_group_number,not_eq,&
+              uniqueb,rhombohedral,choice,ibrav)
       INTEGER, INTENT(IN) :: space_group_number, choice
       LOGICAL, INTENT (IN) :: uniqueb, rhombohedral
       INTEGER, INTENT (INOUT) ::  not_eq
       INTEGER, INTENT(OUT) :: ibrav
       REAL(DP), DIMENSION(:,:), ALLOCATABLE, INTENT(IN) :: tau, extfor
       INTEGER, DIMENSION(:), ALLOCATABLE, INTENT(IN) :: ityp
+      INTEGER, DIMENSION(:,:), ALLOCATABLE, INTENT(IN) :: if_pos
       INTEGER :: i,k,l,n,sym_n
       INTEGER,DIMENSION(:),allocatable :: msym_n 
       character(LEN=1) :: unique
@@ -66,6 +68,7 @@ CONTAINS
      ALLOCATE(tautot(3,nattot))
      ALLOCATE(ityptot(nattot))
      ALLOCATE(extfortot(3,nattot))
+     ALLOCATE(if_postot(3,nattot))
 
      !conversione tra outco e tau
      l=0
@@ -79,6 +82,7 @@ CONTAINS
            tautot(2,k+l)=outco(2,k,i)
            tautot(3,k+l)=outco(3,k,i)
            ityptot(k+l) = ityp(i)
+           if_postot(:,k+l) = if_pos(:,i)
            extfortot(:,k+l) = extfor(:,i)
         END DO
      END DO
@@ -95,6 +99,7 @@ SUBROUTINE clean_spacegroup
 DEALLOCATE(tautot)
 DEALLOCATE(ityptot)
 DEALLOCATE(extfortot)
+DEALLOCATE(if_postot)
 
 RETURN
 END SUBROUTINE clean_spacegroup