More uspp variables rearrangement (beware undesired side effects!)

qq_spinorb moved into Modules/uspp.f90 as qq_so
dvan => dvan + dvan_so (for spin-orbit only)
PW/clean_pw.f90 replaces PWNC/clean_pw.f90 (PG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@945 c92efa57-630b-4861-b058-cf58834340f0

Modules/uspp.f90

@@ -56,6 +56,7 @@ MODULE uspp
   SAVE
   PUBLIC :: nlx, lpx, lpl, ap, aainit, indv, nhtol, nhtolm, nkb, vkb, dvan, &
        deeq, qq, nhtoj, beta, becsum, deallocate_uspp
+  PUBLIC :: qq_so, dvan_so!!!, deeq_so, 
   INTEGER, PARAMETER :: &
        nlx  = (lmaxx+1)**2, &! maximum number of combined angular momentum
        mx   = 2*lqmax-1      ! maximum magnetic angular momentum of Q
@@ -75,15 +76,22 @@ MODULE uspp
   !
   COMPLEX(KIND=DP), ALLOCATABLE, TARGET :: &
        vkb(:,:)                ! all beta functions in reciprocal space
-  COMPLEX(KIND=DP), ALLOCATABLE :: &
-       dvan(:,:,:,:),         &! the D functions of the solid
-       deeq(:,:,:,:)           ! the integral of V_eff and Q_{nm}
-  ! NB: dvan and deeq are complex because of spin-orbit
   REAL(KIND=DP), ALLOCATABLE :: &
+       dvan(:,:,:,:),         &! the D functions of the solid
+!!!       deeq(:,:,:,:),         &! the integral of V_eff and Q_{nm} 
        becsum(:,:,:),         &! \sum_i f(i) <psi(i)|beta_l><beta_m|psi(i)>
        qq(:,:,:),             &! the q functions in the solid
        nhtoj(:,:)              ! correspondence n <-> total angular momentum
   !
+  COMPLEX(KIND=DP), ALLOCATABLE :: & ! variables for spin-orbit case:
+       qq_so(:,:,:,:),           &! Q_{nm}
+       dvan_so(:,:,:,:),         &! D_{nm}
+       deeq(:,:,:,:)           ! \int V_{eff}(r) Q_{nm}(r) dr 
+  !
+  ! In a spin-orbit calculations these variable are complex instead of real;
+  ! qq_so has and additional spin index. In order to avoid to make the code
+  ! more complex or slower, separate variables are defined and used
+  !
   REAL(KIND=DP), ALLOCATABLE :: &
        beta(:,:,:)           ! beta functions for CP (without struct.factor)
   !
@@ -246,10 +254,13 @@ CONTAINS
     IF( ALLOCATED( nhtolm ) ) DEALLOCATE( nhtolm )
     IF( ALLOCATED( nhtoj ) ) DEALLOCATE( nhtoj )
     IF( ALLOCATED( vkb ) ) DEALLOCATE( vkb )
+    IF( ALLOCATED( becsum ) ) DEALLOCATE( becsum )
     IF( ALLOCATED( qq ) ) DEALLOCATE( qq )
     IF( ALLOCATED( dvan ) ) DEALLOCATE( dvan )
     IF( ALLOCATED( deeq ) ) DEALLOCATE( deeq )
-    IF( ALLOCATED( becsum ) ) DEALLOCATE( becsum )
+    IF( ALLOCATED( qq_so ) ) DEALLOCATE( qq_so )
+    IF( ALLOCATED( dvan_so ) ) DEALLOCATE( dvan_so )
+!!    IF( ALLOCATED( deeq_so ) ) DEALLOCATE( deeq_so )
   end subroutine deallocate_uspp
 
 end module uspp

PW/allocate_nlpot.f90

@@ -34,9 +34,10 @@ subroutine allocate_nlpot
   USE ldaU,  ONLY: Hubbard_lmax, ns, nsnew
   USE wvfct, ONLY: npwx, npw, igk, igk_l2g, g2kin
   USE us, ONLY: qrad, tab, tab_at, dq, nqx, nqxq
-  USE uspp, ONLY: indv, nhtol, nhtolm, qq, dvan, deeq, vkb, nkb, nhtoj, becsum
+  USE uspp, ONLY: indv, nhtol, nhtolm, qq, dvan, deeq, vkb, nkb, nhtoj, &
+      becsum, qq_so, dvan_so
   USE uspp_param, ONLY: lmaxq, lmaxkb, lll, nbeta, nh, nhm
-  USE spin_orb, ONLY: lspinorb, qq_spinorb, fcoef
+  USE spin_orb, ONLY: lspinorb, fcoef
   implicit none
   !
   !    a few local variables
@@ -83,14 +84,15 @@ subroutine allocate_nlpot
   allocate (nhtol(nhm, ntyp))    
   allocate (nhtolm(nhm, ntyp))    
   allocate (nhtoj(nhm, ntyp))    
-  allocate (qq(   nhm, nhm, ntyp))    
-  allocate (dvan( nhm, nhm, nspin, ntyp))    
   allocate (deeq( nhm, nhm, nat, nspin))    
   if (lspinorb) then
-    allocate (qq_spinorb(nhm, nhm, 4, ntyp))    
+    allocate (qq_so(nhm, nhm, 4, ntyp))    
+    allocate (dvan_so( nhm, nhm, nspin, ntyp))    
     allocate (fcoef(nhm,nhm,2,2,ntyp))
+  else
+    allocate (qq(   nhm, nhm, ntyp))    
+    allocate (dvan( nhm, nhm, nspin, ntyp))    
   endif
-
   !
   nqxq = ( (sqrt(gcutm) + sqrt(xqq(1)**2 + xqq(2)**2 + xqq(3)**2) ) &
           / dq + 4) * cell_factor

PW/clean_pw.f90

@@ -23,7 +23,7 @@ SUBROUTINE clean_pw()
   USE force_mod,            ONLY : force
   USE scf,                  ONLY : rho, rho_save,vr, vltot, rho_core, vrs
   USE relax,                ONLY : if_pos
-  USE wavefunctions_module, ONLY : evc, psic
+  USE wavefunctions_module, ONLY : evc, psic, evc_nc, psic_nc
   USE us,                   ONLY : qrad, tab, tab_at
   USE uspp,                 ONLY : deallocate_uspp
   USE ldaU,                 ONLY : ns, nsnew, swfcatom
@@ -35,9 +35,9 @@ SUBROUTINE clean_pw()
   USE afftnec,              ONLY : auxp
 #endif  
   USE fft_types,            ONLY : fft_dlay_deallocate
-  USE spin_orb,             ONLY : lspinorb, qq_spinorb, fcoef
+  USE spin_orb,             ONLY : lspinorb, fcoef
   USE constraints_module,   ONLY : constr, target
-
+  USE noncollin_module,     ONLY : deallocate_noncol
   !
   IMPLICIT NONE
   !
@@ -74,6 +74,7 @@ SUBROUTINE clean_pw()
   IF ( ALLOCATED( vnew ) )       DEALLOCATE( vnew )
   IF ( ALLOCATED( rho_core ) )   DEALLOCATE( rho_core )
   IF ( ALLOCATED( psic ) )       DEALLOCATE( psic )
+  IF ( ALLOCATED( psic_nc ) )       DEALLOCATE( psic_nc )
   IF ( ALLOCATED( vrs ) )        DEALLOCATE( vrs )
   IF ( doublegrid ) THEN
     IF ( ASSOCIATED( nls ) )     DEALLOCATE( nls )
@@ -101,17 +102,20 @@ SUBROUTINE clean_pw()
   IF ( ALLOCATED( tab ) )        DEALLOCATE( tab )
   IF ( ALLOCATED( tab_at ) )     DEALLOCATE( tab_at )
   IF (lspinorb) then
-     IF ( ALLOCATED( qq_spinorb ) ) DEALLOCATE( qq_spinorb )
      IF ( ALLOCATED( fcoef ) )      DEALLOCATE( fcoef )
   END IF
+  !
   call deallocate_uspp () 
   !
+  call deallocate_noncol () 
+  !
   ! ... arrays allocated in allocate_wfc.f90 ( and never deallocated )
   !
   IF ( ALLOCATED( et ) )         DEALLOCATE( et )
   IF ( ALLOCATED( wg ) )         DEALLOCATE( wg )
   IF ( ALLOCATED( evc ) )        DEALLOCATE( evc )
   IF ( ALLOCATED( swfcatom ) )   DEALLOCATE( swfcatom )
+  IF ( ALLOCATED( evc_nc ) )        DEALLOCATE( evc_nc )
   !
 #ifdef __SX6
   !

PW/init_us_1.f90

@@ -37,11 +37,11 @@ subroutine init_us_1
   USE pseud, ONLY: lloc, lmax
   USE lsda_mod, ONLY : nspin
   USE us, ONLY: okvan, nqxq, dq, nqx, tab, qrad
-  USE uspp, ONLY: nhtol, nhtoj, nhtolm, dvan, qq, indv
+  USE uspp, ONLY: nhtol, nhtoj, nhtolm, dvan, qq, indv, ap, aainit, &
+	qq_so, dvan_so
   USE uspp_param, ONLY: lmaxq, dion, betar, qfunc, qfcoef, rinner, nbeta, &
        kkbeta, nqf, nqlc, lll, jjj, lmaxkb, nh, tvanp, nhm
-  USE uspp, ONLY : ap, aainit
+  USE spin_orb, ONLY : lspinorb, rot_ylm, fcoef
-  USE spin_orb, ONLY : lspinorb, rot_ylm, qq_spinorb, fcoef
   implicit none
   !
   !     here a few local variables
@@ -77,13 +77,12 @@ subroutine init_us_1
   allocate (besr( ndm))    
   allocate (qtot( ndm , nbrx , nbrx))    
   allocate (ylmk0( lmaxq * lmaxq))    
-  dvan = 0.d0
-  qq (:,:,:)   = 0.d0
   ap (:,:,:)   = 0.d0
   if (lmaxq > 0) qrad(:,:,:,:)= 0.d0
 
   prefr = fpi / omega
   if (lspinorb) then
+    dvan_so = 0.d0
 !
 !  In the spin-orbit case we need the unitary matrix u which rotates the
 !  real spherical harmonics and yields the complex ones.
@@ -102,7 +101,10 @@ subroutine init_us_1
        rot_ylm(n,n1+1)=dcmplx(0.d0, sqrt2)
      enddo
      fcoef=(0.d0,0.d0)
-     qq_spinorb=(0.d0,0.d0)
+     qq_so=(0.d0,0.d0)
+  else
+     qq (:,:,:)   = 0.d0
+     dvan = 0.d0
   endif
   !
   !   For each pseudopotential we initialize the indices nhtol, nhtolm,
@@ -169,7 +171,8 @@ subroutine init_us_1
               do is1=1,2
                  do is2=1,2
                     ijs=ijs+1
-                    dvan(ih,jh,ijs,nt)=dion(vi,vj,nt)*fcoef(ih,jh,is1,is2,nt)
+                    dvan_so(ih,jh,ijs,nt) = dion(vi,vj,nt) * &
+                                            fcoef(ih,jh,is1,is2,nt)
                     if (vi.ne.vj) fcoef(ih,jh,is1,is2,nt)=(0.d0,0.d0)
                  enddo
               enddo
@@ -283,8 +286,8 @@ subroutine init_us_1
                   do is2=1,2
                     ijs=ijs+1
                     do is=1,2
-                      qq_spinorb(kh,lh,ijs,nt) = qq_spinorb(kh,lh,ijs,nt) &
+                      qq_so(kh,lh,ijs,nt) = qq_so(kh,lh,ijs,nt)       &
-                          + omega*DREAL(qgm(1))*fcoef(kh,ih,is1,is,nt)    &
+                          + omega*DREAL(qgm(1))*fcoef(kh,ih,is1,is,nt)&
                                                *fcoef(jh,lh,is,is2,nt)
                     enddo
                   enddo
@@ -307,7 +310,7 @@ subroutine init_us_1
 #ifdef __PARA
 100 continue
   if (lspinorb) then
-    call reduce ( nhm * nhm * ntyp * 8, qq_spinorb )
+    call reduce ( nhm * nhm * ntyp * 8, qq_so )
   else
     call reduce ( nhm * nhm * ntyp, qq )
   endif

PW/noncol.f90

@@ -44,4 +44,13 @@ MODULE noncollin_module
       m_loc(:,:)            ! local integrated magnetization
      ! mcons(:,:),           ! constrained values for local variables
   !
+CONTAINS
+  subroutine deallocate_noncol()
+    IF ( ALLOCATED( pointlist) )       DEALLOCATE( pointlist )
+    IF ( ALLOCATED( factlist ) )       DEALLOCATE( factlist )
+    IF ( ALLOCATED( pointnum ) )       DEALLOCATE( pointnum )
+    IF ( ALLOCATED( r_loc    ) )       DEALLOCATE( r_loc )
+    IF ( ALLOCATED( m_loc    ) )       DEALLOCATE( m_loc )
+  end subroutine deallocate_noncol
+  !
 END MODULE noncollin_module

PW/pwcom.f90

@@ -574,13 +574,6 @@ MODULE spin_orb
                          ! spherical harmonics into complex ones
   COMPLEX (kind=dp), ALLOCATABLE :: fcoef(:,:,:,:,:) ! function needed to
                          ! account for spinors.
-  COMPLEX (kind=dp),ALLOCATABLE :: qq_spinorb(:,:,:,:) ! the qq coefficients
-                         ! in the spin_orbit case. NB: This variable should
-                         ! not be necessary, but to introduce an additional
-                         ! index in any place where qq is used was too
-                         ! cumbersome. As a first step I have introduced
-                         ! another variable with the required index 
-                         ! (ADC 26/3/04)
 END MODULE spin_orb
 !