Removed references to static dimension ndmx

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4215 c92efa57-630b-4861-b058-cf58834340f0

PW/bp_calc_btq.f90

@@ -17,7 +17,6 @@ SUBROUTINE calc_btq(ql,qr_k,idbes)
   USE atom, ONLY: rgrid
   USE ions_base, ONLY : ntyp => nsp
   USE cell_base, ONLY: omega
-  USE radial_grids, ONLY:  ndmx
   USE constants, ONLY: fpi
   USE uspp_param, ONLY: lmaxq, qfunc, qfcoef, nqf, rinner, lll, &
        nbeta, nbetam, kkbeta, tvanp
@@ -27,13 +26,14 @@ SUBROUTINE calc_btq(ql,qr_k,idbes)
   REAL(DP)  :: ql, qr_k(nbetam,nbetam,lmaxq,ntyp)
   INTEGER :: idbes
   !
-  INTEGER :: msh_bp, i, np, l
-  INTEGER :: ilmin, ilmax, iv, jv, ijv
-  REAL(DP)  :: jl(ndmx), jlp1(ndmx), aux(ndmx), sum
+  INTEGER :: msh_bp, i, np, l, ilmin, ilmax, iv, jv, ijv
+  REAL(DP) :: qrk
+  REAL(DP), ALLOCATABLE :: jl(:), aux(:)
   !
   DO np=1,ntyp
-     msh_bp=kkbeta(np)
      IF (tvanp(np)) THEN
+        msh_bp=kkbeta(np)
+        ALLOCATE ( jl(msh_bp), aux(msh_bp) ) 
         DO iv =1, nbeta(np)
            DO jv =iv, nbeta(np)
               ijv = jv * (jv-1) / 2 + iv
@@ -41,6 +41,7 @@ SUBROUTINE calc_btq(ql,qr_k,idbes)
               ilmax = iabs(lll(iv,np)+lll(jv,np))
               !       only need to calculate for for lmin,lmin+2 ...lmax-2,lmax
               DO l = ilmin,ilmax,2
+                 aux(:) = 0.0_DP
                  DO i =  msh_bp,2,-1
                     IF (rgrid(np)%r(i) .LT. rinner(l+1,np)) GOTO 100
                     aux(i) = qfunc(i,ijv,np)
@@ -70,17 +71,18 @@ SUBROUTINE calc_btq(ql,qr_k,idbes)
                  ! now integrate qfunc*jl*r^2 = Bessel transform of qfunc
 
                  DO i=1, msh_bp
-                    jlp1(i) = jl(i)*aux(i)
+                    aux(i) = jl(i)*aux(i)
                  ENDDO
                  !                        if (tlog(np)) then
-                 CALL radlg1(msh_bp,jlp1,rgrid(np)%rab,sum) 
+                 CALL radlg1(msh_bp,aux,rgrid(np)%rab,qrk) 
 
-                 qr_k(iv,jv,l+1,np) = sum*fpi/omega
+                 qr_k(iv,jv,l+1,np) = qrk*fpi/omega
                  qr_k(jv,iv,l+1,np) = qr_k(iv,jv,l+1,np)
 
               END DO
            END DO
         ENDDO
+        DEALLOCATE ( aux, jl )
      ENDIF
   ENDDO
   !

PW/make.depend

@@ -107,7 +107,6 @@ bp_calc_btq.o : ../Modules/cell_base.o
 bp_calc_btq.o : ../Modules/constants.o
 bp_calc_btq.o : ../Modules/ions_base.o
 bp_calc_btq.o : ../Modules/kind.o
-bp_calc_btq.o : ../Modules/radial_grids.o
 bp_calc_btq.o : ../Modules/uspp.o
 bp_qvan3.o : ../Modules/ions_base.o
 bp_qvan3.o : ../Modules/kind.o
@@ -246,6 +245,9 @@ compute_qdipol_so.o : pwcom.o
 compute_rho.o : ../Modules/constants.o
 compute_rho.o : ../Modules/io_global.o
 compute_rho.o : ../Modules/kind.o
+compute_rho_new.o : ../Modules/constants.o
+compute_rho_new.o : ../Modules/io_global.o
+compute_rho_new.o : ../Modules/kind.o
 compute_scf.o : ../Modules/cell_base.o
 compute_scf.o : ../Modules/check_stop.o
 compute_scf.o : ../Modules/constants.o
@@ -261,6 +263,9 @@ compute_scf.o : ../Modules/path_formats.o
 compute_scf.o : ../Modules/path_io_routines.o
 compute_scf.o : ../Modules/path_variables.o
 compute_scf.o : pwcom.o
+compute_ux.o : ../Modules/constants.o
+compute_ux.o : ../Modules/io_global.o
+compute_ux.o : ../Modules/kind.o
 coset.o : ../Modules/kind.o
 cryst_to_car.o : ../Modules/kind.o
 cubicsym.o : ../Modules/kind.o
@@ -490,6 +495,7 @@ gradcorr.o : ../Modules/constants.o
 gradcorr.o : ../Modules/functionals.o
 gradcorr.o : ../Modules/kind.o
 gradcorr.o : ../Modules/wavefunctions.o
+gradcorr.o : noncol.o
 gradcorr.o : pwcom.o
 gweights.o : ../Modules/kind.o
 h_1psi.o : ../Modules/kind.o
@@ -872,7 +878,6 @@ read_ncpp.o : ../Modules/atom.o
 read_ncpp.o : ../Modules/functionals.o
 read_ncpp.o : ../Modules/kind.o
 read_ncpp.o : ../Modules/parameters.o
-read_ncpp.o : ../Modules/radial_grids.o
 read_ncpp.o : ../Modules/uspp.o
 read_ncpp.o : pwcom.o
 read_pseudo.o : ../Modules/atom.o
@@ -1283,7 +1288,9 @@ complex_diis_module.o : ../include/f_defs.h
 compute_fes_grads.o : ../include/f_defs.h
 compute_qdipol_so.o : ../include/f_defs.h
 compute_rho.o : ../include/f_defs.h
+compute_rho_new.o : ../include/f_defs.h
 compute_scf.o : ../include/f_defs.h
+compute_ux.o : ../include/f_defs.h
 d_matrix.o : ../include/f_defs.h
 data_structure.o : ../include/f_defs.h
 deriv_drhoc.o : ../include/f_defs.h

PW/read_ncpp.f90

@@ -12,7 +12,6 @@ subroutine read_ncpp (np, iunps)
   !
   USE kinds, only: dp
   USE parameters, ONLY: nchix, lmaxx
-  use radial_grids, only: ndmx
   use atom,  only: rgrid, chi, oc, &
        nchi, lchi, rho_at, rho_atc, numeric, nlcc
   use pseud, only: cc, alpc, aps, alps, nlc, nnl, lmax, lloc, &
@@ -74,7 +73,7 @@ subroutine read_ncpp (np, iunps)
   endif
   read (iunps, *, err=300, iostat=ios) rgrid(np)%zmesh, rgrid(np)%xmin, rgrid(np)%dx, &
                                        rgrid(np)%mesh, nchi(np)
-  if (rgrid(np)%mesh > ndmx .or. rgrid(np)%mesh <= 0) &
+  if (rgrid(np)%mesh > SIZE(rgrid(np)%r) .or. rgrid(np)%mesh <= 0) &
        call errore ('read_ncpp', 'mesh too big', np)
   if ( nchi(np) > nchix .or. &
        (nchi(np) < lmax(np)   .and. lloc(np) == lmax(np)) .or. &