コミット: e4be32914c7d23b7d13105100e309f5c6a7e884b - sctk (git)

Superconducting Toolkit

コミットメタ情報

• リビジョン: e4be32914c7d23b7d13105100e309f5c6a7e884b (tree)
• 日時: 2020-11-05 15:16:08
• 作者: Mitsuaki Kawamura <kawamitsuaki@gmai...>
• コミッター: Mitsuaki Kawamura

ログメッセージ

Merge remote-tracking branch 'remotes/qe-gitlab/develop' into develop

変更サマリ

• modified: CMakeLists.txt
• modified: Doc/user_guide.tex
• modified: HP/Doc/INPUT_HP.def
• modified: HP/src/hp_main.f90
• modified: HP/src/hp_postproc.f90
• modified: LAXlib/rdiaghg.f90
• modified: PP/src/pw2wannier90.f90
• modified: PW/src/memory_report.f90
• modified: install/configure
• modified: install/configure.ac
• modified: install/make.inc.in
• modified: install/make_lapack.inc.in

差分

--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -19,7 +19,7 @@ if(${qe_BINARY_DIR} STREQUAL ${qe_SOURCE_DIR})
 endif()
 
 # CMake < v3.18 cannot discover the ARM Performance Library
-if(CMAKE_SYSTEM_PROCESSOR STREQUAL "aarch64")
+if(CMAKE_SYSTEM_PROCESSOR MATCHES "^(aarch64.*|AARCH64.*|arm64.*|ARM64.*)")
     if(CMAKE_VERSION VERSION_LESS 3.18.0)
         message("-- CMake versions less then 3.18 cannot automatically discover the ARM Performance Library!")
     endif()
@@ -197,7 +197,36 @@ add_library(QE::LAPACK ALIAS qe_lapack)
 qe_install_targets(qe_lapack)
 #######################################################################
 if(NOT QE_LAPACK_INTERNAL)
-    find_package(LAPACK)
+    if(NOT BLA_VENDOR)
+        if(CMAKE_SYSTEM_PROCESSOR MATCHES "x86_64.*")
+            message(STATUS "Trying to find LAPACK from Intel MKL")
+            if(QE_ENABLE_OPENMP)
+                SET(BLA_VENDOR Intel10_64lp)
+            else()
+                SET(BLA_VENDOR Intel10_64lp_seq)
+            endif()
+            find_package(LAPACK)
+        elseif(CMAKE_SYSTEM_PROCESSOR MATCHES "i686.*|i386.*|x86.*")
+            message(STATUS "Trying to find LAPACK from Intel MKL - 32bit")
+            SET(BLA_VENDOR Intel10_32)
+            find_package(LAPACK)
+        elseif(CMAKE_SYSTEM_PROCESSOR MATCHES "^(aarch64.*|AARCH64.*|arm64.*|ARM64.*)")
+            message(STATUS "Trying to find LAPACK from ARM Performance Library")
+            if(QE_ENABLE_OPENMP)
+                SET(BLA_VENDOR Arm_mp)
+            else()
+                SET(BLA_VENDOR Arm)
+            endif()
+            find_package(LAPACK)
+        endif()
+        if(NOT LAPACK_FOUND)
+            message(STATUS "Trying to find alternative LAPACK libraries")
+            SET(BLA_VENDOR All)
+            find_package(LAPACK)
+        endif()
+    else()
+        find_package(LAPACK)
+    endif()
     if(LAPACK_FOUND)
         list(APPEND _lapack_libs
             ${BLAS_LIBRARIES}

--- a/Doc/user_guide.tex
+++ b/Doc/user_guide.tex
@@ -1099,7 +1099,9 @@ that runs on different machines, compile it on the oldest machine you have
 
 \paragraph{Linux PCs with gfortran}
 
-You need at least gfortran v.4.4 or later to properly compile \qe.
+Gfortran v.4.8.5, still often found on CentOS machines, no longer compiles
+\qe\ v.6.6 or later, due to a gfortran bug. You need at least gfortran v.4.9.X.
+
 
 "There is a known incompatibility problem between different calling
 convention for Fortran functions that return complex values [...]

--- a/HP/Doc/INPUT_HP.def
+++ b/HP/Doc/INPUT_HP.def
@@ -85,7 +85,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program hp.x
             info {
               If .true. determines the number of perturbations
               (i.e. which atoms will be perturbed) and exits smoothly 
-              without performing any calculation.
+              without performing any calculation. For DFT+U+V, it also 
+              determines the indices of inter-site couples.
             }
         }
 

--- a/HP/src/hp_main.f90
+++ b/HP/src/hp_main.f90
@@ -214,10 +214,10 @@ PROGRAM hp_main
   !
   ! Calculation of Hubbard U (serial post-processing) 
   !
-  IF (ionode) CALL hp_postproc()
-  !
 103 CONTINUE
   !
+  IF (ionode) CALL hp_postproc()
+  !
   ! Deallocate some arrays
   !
   CALL hp_dealloc_2()

--- a/HP/src/hp_postproc.f90
+++ b/HP/src/hp_postproc.f90
@@ -26,7 +26,8 @@ SUBROUTINE hp_postproc
                              skip_type, equiv_type, skip_atom,       &
                              tmp_dir_save, find_atpert, magn,        &
                              nath_pert, ityp_new, ntyp_new, atm_new, &
-                             num_neigh, lmin, rmax, nq1, nq2, nq3
+                             num_neigh, lmin, rmax, nq1, nq2, nq3,   &
+                             determine_num_pert_only
   !
   IMPLICIT NONE
   !
@@ -60,16 +61,26 @@ SUBROUTINE hp_postproc
   !
   CHARACTER(len=256) :: filenameU
   INTEGER, EXTERNAL :: find_free_unit
+  LOGICAL :: determine_indices_only
   !
   CALL start_clock('hp_postproc')
   !
-  WRITE( stdout, '(/5x,"Post-processing calculation of Hubbard parameters ...",/)')
+  IF (lda_plus_u_kind==2 .AND. determine_num_pert_only) THEN
+     ! DFT+U+V: determine indices of couples for Hubbard V, without computing U and V.
+     ! This is useful when DFT+U+V is used for large supercells. So one can determine
+     ! indices for a supercell and use V computed for a primitive cell.
+     determine_indices_only = .true.
+     WRITE( stdout, '(/5x,"Determination of the indices of inter-site couples ...",/)')
+  ELSE
+     determine_indices_only = .false.
+     WRITE( stdout, '(/5x,"Post-processing calculation of Hubbard parameters ...",/)')
+  ENDIF
   !
   ! Allocate various arrays
   CALL alloc_pp()
   !
   ! Read chi0 and chi from file
-  CALL read_chi()
+  If (.NOT.determine_indices_only) CALL read_chi()
   !
   ! If we merge types of atoms (e.g. Ni_up and Ni_down) 
   ! then we have to keep track of their total magnetization
@@ -85,6 +96,11 @@ SUBROUTINE hp_postproc
   ! between virtual atoms
   CALL atomic_dist()
   !
+  IF (determine_indices_only) THEN
+     CALL write_intersite(.false.)   
+     GO TO 15
+  ENDIF
+  !
   ! Average similar elements in chi0 and chi
   CALL average_similar_elements(chi0) 
   CALL average_similar_elements(chi)
@@ -104,6 +120,8 @@ SUBROUTINE hp_postproc
   ! Calculate Hubbard parameters and write them to file
   CALL calculate_Hubbard_parameters()
   !
+15 CONTINUE
+  !
   ! Deallocate various arrays
   CALL dealloc_pp()
   !
@@ -145,6 +163,11 @@ SUBROUTINE alloc_pp
   ALLOCATE ( inv_chi0bg(nath_scbg, nath_scbg) )
   ALLOCATE ( Hubbard_matrix(nath_scbg, nath_scbg) )
   !
+  ! Find and open unit to write info
+  iunitU = find_free_unit()
+  filenameU = trim(prefix) // ".Hubbard_parameters.dat"
+  OPEN(iunitU, file = filenameU, form = 'formatted', status = 'unknown')
+  !
   RETURN 
   !
 END SUBROUTINE alloc_pp
@@ -172,6 +195,8 @@ SUBROUTINE dealloc_pp
   DEALLOCATE (inv_chi0bg)
   DEALLOCATE (Hubbard_matrix)
   !
+  CLOSE(iunitU)
+  !
   RETURN
   !
 END SUBROUTINE dealloc_pp
@@ -670,11 +695,6 @@ SUBROUTINE calculate_Hubbard_parameters()
   IMPLICIT NONE
   INTEGER :: nt1, nt2
   !
-  ! Find and open unit to write info
-  iunitU = find_free_unit()
-  filenameU = trim(prefix) // ".Hubbard_parameters.dat"
-  OPEN(iunitU, file = filenameU, form = 'formatted', status = 'unknown')
-  !
   ! Calculate the matrix of Hubbard parametres: CHI0^{-1} - CHI^{-1}
   !
   DO na = 1, nath_scbg
@@ -708,7 +728,7 @@ SUBROUTINE calculate_Hubbard_parameters()
   !
   ! Write Hubbard V (i.e. off-diagonal elements of the Hubbard matrix)
   !
-  IF ( lda_plus_u_kind.EQ.2 ) CALL write_Hubbard_V()
+  IF ( lda_plus_u_kind.EQ.2 ) CALL write_intersite(.true.)
   !
   ! Write the information about the response matrices chi0 and chi,
   ! about their inverse matrices, and about the entire matrix of 
@@ -764,13 +784,13 @@ SUBROUTINE calculate_Hubbard_parameters()
      !
   ENDIF
   !
-  CLOSE(iunitU)
+  !CLOSE(iunitU)
   !
   RETURN
   !
 END SUBROUTINE calculate_Hubbard_parameters
 
-SUBROUTINE write_Hubbard_V()
+SUBROUTINE write_intersite (lflag)
   !
   USE parameters,   ONLY : sc_size
   !
@@ -783,18 +803,30 @@ SUBROUTINE write_Hubbard_V()
   INTEGER :: ne, nc_min, ipol, tempunit, counter
   CHARACTER(len=80) :: tempfile
   REAL(DP) :: auxdist
+  LOGICAL :: lflag  ! if .true.  then write V to file
+                    ! if .false. then do not write V to file
   !
   ! Find and open unit to write Hubbard_V parameters
   tempunit = find_free_unit()
   tempfile = TRIM("parameters.out")
   OPEN(tempunit, file = tempfile, form = 'formatted', status = 'unknown')
   !
-  WRITE(iunitU,'(/27x,"Hubbard V parameters:")')
-  WRITE(iunitU,'(22x,"(adapted for a supercell",1x,i1,"x",i1,"x",i1,")",/)') 2*sc_size+1, 2*sc_size+1, 2*sc_size+1 
-  WRITE(iunitU,*) '           Atom 1 ', '    Atom 2 ', '   Distance (Bohr) ', ' Hubbard V (eV)'
-  WRITE(iunitU,*)
-  !
-  WRITE(tempunit,*) '# Atom 1 ', ' Atom 2 ', ' Hubbard V (eV)'
+  IF (lflag) THEN
+     WRITE(iunitU,'(/27x,"Hubbard V parameters:")')
+  ELSE
+     WRITE(iunitU,'(/17x,"Indices and distances for inter-site couples:")')
+  ENDIF
+  WRITE(iunitU,'(22x,"(adapted for a supercell",1x,i1,"x",i1,"x",i1,")",/)') &
+                       2*sc_size+1, 2*sc_size+1, 2*sc_size+1 
+  IF (lflag) THEN
+     WRITE(iunitU,*) '           Atom 1 ', '    Atom 2 ', '   Distance (Bohr) ', ' Hubbard V (eV)'
+     WRITE(iunitU,*)
+     WRITE(tempunit,*) '# Atom 1 ', ' Atom 2 ', ' Hubbard V (eV)'
+  ELSE
+     WRITE(iunitU,*) '           Atom 1 ', '    Atom 2 ', '   Distance (Bohr) '
+     WRITE(iunitU,*)
+     WRITE(tempunit,*) '# Atom 1 ', ' Atom 2 '
+  ENDIF
   !
   ALLOCATE(dist(nath_sc))
   ALLOCATE(distord(nath_sc))
@@ -890,14 +922,28 @@ SUBROUTINE write_Hubbard_V()
      DO nb = 1, nath_sc
         IF ( auxindex(na,indexord(nb)) > 0 ) THEN
            counter = counter + 1
-           WRITE(iunitU,'(11x,i3,x,a4,x,i5,x,a4,2x,f12.6,4x,f10.4)') &
-                 na, atm_new(ityp_sc(na)), auxindex(na,indexord(nb)), atm_new(typeord(nb)), &
-                 dist_sc(na,indexord(nb)), Hubbard_matrix(na,indexord(nb))
-           IF ( nb.LE.(num_neigh+1)              .AND. &     
-                dist_sc(na,indexord(nb)).LE.rmax .AND. & 
-                Hubbard_l(ityp(na)).GE.lmin ) THEN
-              WRITE(tempunit,'(3x,i3,4x,i5,3x,f10.4)') &
-                    na, auxindex(na,indexord(nb)), Hubbard_matrix(na,indexord(nb))
+           IF (lflag) THEN
+              ! Print couples and Hubbard V
+              WRITE(iunitU,'(11x,i3,x,a4,x,i5,x,a4,2x,f12.6,4x,f10.4)') &
+                    na, atm_new(ityp_sc(na)), auxindex(na,indexord(nb)), atm_new(typeord(nb)), &
+                    dist_sc(na,indexord(nb)), Hubbard_matrix(na,indexord(nb))
+              IF ( nb.LE.(num_neigh+1)              .AND. &     
+                   dist_sc(na,indexord(nb)).LE.rmax .AND. & 
+                   Hubbard_l(ityp(na)).GE.lmin ) THEN
+                 WRITE(tempunit,'(3x,i3,4x,i5,3x,f10.4)') &
+                       na, auxindex(na,indexord(nb)), Hubbard_matrix(na,indexord(nb))
+              ENDIF
+           ELSE
+              ! Print couples only
+              WRITE(iunitU,'(11x,i3,x,a4,x,i5,x,a4,2x,f12.6)') &
+                    na, atm_new(ityp_sc(na)), auxindex(na,indexord(nb)), atm_new(typeord(nb)), &
+                    dist_sc(na,indexord(nb))
+              IF ( nb.LE.(num_neigh+1)              .AND. &
+                   dist_sc(na,indexord(nb)).LE.rmax .AND. &
+                   Hubbard_l(ityp(na)).GE.lmin ) THEN
+                 WRITE(tempunit,'(3x,i3,4x,i5)') &
+                       na, auxindex(na,indexord(nb))
+              ENDIF
            ENDIF
         ENDIF
      ENDDO 
@@ -919,6 +965,6 @@ SUBROUTINE write_Hubbard_V()
   !
   RETURN
   !
-END SUBROUTINE write_Hubbard_V
+END SUBROUTINE write_intersite
 
 END SUBROUTINE hp_postproc

--- a/LAXlib/rdiaghg.f90
+++ b/LAXlib/rdiaghg.f90
@@ -85,16 +85,7 @@ SUBROUTINE laxlib_rdiaghg( n, m, h, s, ldh, e, v, me_bgrp, root_bgrp, intra_bgrp
         end do
         !$omp end parallel do
         !
-#if defined (__ESSL)
-        !
-        ! ... there is a name conflict between essl and lapack ...
-        !
-        CALL DSYGV( 1, v, ldh, s, ldh, e, v, ldh, n, work, lwork )
-        !
-        info = 0
-#else
         CALL DSYGV( 1, 'V', 'U', n, v, ldh, s, ldh, e, work, lwork, info )
-#endif
         !
      ELSE
         !

--- a/PP/src/pw2wannier90.f90
+++ b/PP/src/pw2wannier90.f90
@@ -425,7 +425,7 @@ PROGRAM pw2wannier90
      IF(write_mmn  )  CALL print_clock( 'compute_mmn'  )
      IF(write_unk  )  CALL print_clock( 'write_unk'    )
      IF(write_unkg )  CALL print_clock( 'write_parity' )
-     !! not sure if this should be called also in 'library' mode or not !!
+     ! not sure if this should be called also in 'library' mode or not !!
      CALL environment_end ( 'PW2WANNIER' )
      IF ( ionode ) WRITE( stdout, *  )
      CALL stop_pp
@@ -2148,72 +2148,7 @@ SUBROUTINE compute_mmn
          !
          Mkb(:,:) = (0.0d0,0.0d0)
          !
-         IF (any_uspp) THEN
-            ijkb0 = 0
-            DO nt = 1, ntyp
-               IF ( upf(nt)%tvanp ) THEN
-                  DO na = 1, nat
-                     !
-                     arg = dot_product( dxk(:,ind), tau(:,na) ) * tpi
-                     phase1 = cmplx( cos(arg), -sin(arg) ,kind=DP)
-                     !
-                     IF ( ityp(na) == nt ) THEN
-                        DO jh = 1, nh(nt)
-                           jkb = ijkb0 + jh
-                           DO ih = 1, nh(nt)
-                              ikb = ijkb0 + ih
-                              !
-                              DO m = 1,nbnd
-                                 IF (excluded_band(m)) CYCLE
-                                 IF (gamma_only) THEN
-                                    DO n=1,m ! Mkb(m,n) is symmetric in m and n for gamma_only case
-                                       IF (excluded_band(n)) CYCLE
-                                       Mkb(m,n) = Mkb(m,n) + &
-                                            phase1 * qb(ih,jh,nt,ind) * &
-                                            becp%r(ikb,m) * rbecp2(jkb,n)
-                                    ENDDO
-                                 else if (noncolin) then
-                                    DO n=1,nbnd
-                                       IF (excluded_band(n)) CYCLE
-                                       if (lspinorb) then
-                                          Mkb(m,n) = Mkb(m,n) + &
-                                            phase1 * ( &
-                                               qq_so(ih,jh,1,nt) * conjg( becp%nc(ikb, 1, m) ) * becp2_nc(jkb, 1, n) &
-                                             + qq_so(ih,jh,2,nt) * conjg( becp%nc(ikb, 1, m) ) * becp2_nc(jkb, 2, n) &
-                                             + qq_so(ih,jh,3,nt) * conjg( becp%nc(ikb, 2, m) ) * becp2_nc(jkb, 1, n) &
-                                             + qq_so(ih,jh,4,nt) * conjg( becp%nc(ikb, 2, m) ) * becp2_nc(jkb, 2, n) &
-                                             )
-                                       else
-                                          Mkb(m,n) = Mkb(m,n) + &
-                                            phase1 * qb(ih,jh,nt,ind) * &
-                                            (conjg( becp%nc(ikb, 1, m) ) * becp2_nc(jkb, 1, n) &
-                                              + conjg( becp%nc(ikb, 2, m) ) * becp2_nc(jkb, 2, n) )
-                                       endif
-                                    ENDDO
-                                 ELSE
-                                    DO n=1,nbnd
-                                       IF (excluded_band(n)) CYCLE
-                                       Mkb(m,n) = Mkb(m,n) + &
-                                            phase1 * qb(ih,jh,nt,ind) * &
-                                            conjg( becp%k(ikb,m) ) * becp2(jkb,n)
-                                    ENDDO
-                                 ENDIF
-                              ENDDO ! m
-                           ENDDO !ih
-                        ENDDO !jh
-                        ijkb0 = ijkb0 + nh(nt)
-                     ENDIF  !ityp
-                  ENDDO  !nat
-               ELSE  !tvanp
-                  DO na = 1, nat
-                     IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt)
-                  ENDDO
-               ENDIF !tvanp
-            ENDDO !ntyp
-         ENDIF ! any_uspp
-         !
-         !
-! loops on bands
+         ! loops on bands
          !
          IF (wan_mode=='standalone') THEN
             IF (ionode) WRITE (iun_mmn,'(7i5)') ik, ikp, (g_kpb(ipol,ik,ib), ipol=1,3)
@@ -2228,7 +2163,7 @@ SUBROUTINE compute_mmn
                   istart=(ipol-1)*npwx+1
                   iend=istart+npw-1
                   psic_nc(dffts%nl (igk_k(1:npw,ik) ),ipol ) = evc(istart:iend, m)
-		  IF (.not.zerophase(ik,ib)) THEN
+		            IF (.not.zerophase(ik,ib)) THEN
                      CALL invfft ('Wave', psic_nc(:,ipol), dffts)
                      psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * &
                                                  phase(1:dffts%nnr)
@@ -2260,7 +2195,6 @@ SUBROUTINE compute_mmn
                   IF (excluded_band(n)) CYCLE
                   mmn = zdotc (npwq, aux,1,evcq(1,n),1) &
                        + conjg(zdotc(npwq,aux2,1,evcq(1,n),1))
-                  CALL mp_sum(mmn, intra_pool_comm)
                   Mkb(m,n) = mmn + Mkb(m,n)
                   IF (m/=n) Mkb(n,m) = Mkb(m,n) ! fill other half of matrix by symmetry
                ENDDO
@@ -2273,19 +2207,88 @@ SUBROUTINE compute_mmn
                   mmn = mmn + zdotc (npwq, aux_nc(1,1),1,evcq(1,n),1) &
                        + zdotc (npwq, aux_nc(1,2),1,evcq(npwx+1,n),1)
 !                  end do
-                  CALL mp_sum(mmn, intra_pool_comm)
                   Mkb(m,n) = mmn + Mkb(m,n)
                ENDDO
             ELSE
                DO n=1,nbnd
                   IF (excluded_band(n)) CYCLE
                   mmn = zdotc (npwq, aux,1,evcq(1,n),1)
-                  CALL mp_sum(mmn, intra_pool_comm)
                   Mkb(m,n) = mmn + Mkb(m,n)
                ENDDO
             ENDIF
          ENDDO   ! m
-
+         !
+         ! updating of the elements of the matrix Mkb
+         !
+         DO n=1,nbnd
+            IF (excluded_band(n)) CYCLE
+            CALL mp_sum(Mkb(:,n), intra_pool_comm)
+         ENDDO
+         !
+         IF (any_uspp) THEN
+            ijkb0 = 0
+            DO nt = 1, ntyp
+               IF ( upf(nt)%tvanp ) THEN
+                  DO na = 1, nat
+                     !
+                     arg = dot_product( dxk(:,ind), tau(:,na) ) * tpi
+                     phase1 = cmplx( cos(arg), -sin(arg) ,kind=DP)
+                     !
+                     IF ( ityp(na) == nt ) THEN
+                        DO jh = 1, nh(nt)
+                           jkb = ijkb0 + jh
+                           DO ih = 1, nh(nt)
+                              ikb = ijkb0 + ih
+                              !
+                              DO m = 1,nbnd
+                                 IF (excluded_band(m)) CYCLE
+                                 IF (gamma_only) THEN
+                                    DO n=1,m ! Mkb(m,n) is symmetric in m and n for gamma_only case
+                                       IF (excluded_band(n)) CYCLE
+                                       Mkb(m,n) = Mkb(m,n) + &
+                                            phase1 * qb(ih,jh,nt,ind) * &
+                                            becp%r(ikb,m) * rbecp2(jkb,n)
+                                    ENDDO
+                                 else if (noncolin) then
+                                    DO n=1,nbnd
+                                       IF (excluded_band(n)) CYCLE
+                                       if (lspinorb) then
+                                          Mkb(m,n) = Mkb(m,n) + &
+                                            phase1 * ( &
+                                               qq_so(ih,jh,1,nt) * conjg( becp%nc(ikb, 1, m) ) * becp2_nc(jkb, 1, n) &
+                                             + qq_so(ih,jh,2,nt) * conjg( becp%nc(ikb, 1, m) ) * becp2_nc(jkb, 2, n) &
+                                             + qq_so(ih,jh,3,nt) * conjg( becp%nc(ikb, 2, m) ) * becp2_nc(jkb, 1, n) &
+                                             + qq_so(ih,jh,4,nt) * conjg( becp%nc(ikb, 2, m) ) * becp2_nc(jkb, 2, n) &
+                                             )
+                                       else
+                                          Mkb(m,n) = Mkb(m,n) + &
+                                            phase1 * qb(ih,jh,nt,ind) * &
+                                            (conjg( becp%nc(ikb, 1, m) ) * becp2_nc(jkb, 1, n) &
+                                              + conjg( becp%nc(ikb, 2, m) ) * becp2_nc(jkb, 2, n) )
+                                       endif
+                                    ENDDO
+                                 ELSE
+                                    DO n=1,nbnd
+                                       IF (excluded_band(n)) CYCLE
+                                       Mkb(m,n) = Mkb(m,n) + &
+                                            phase1 * qb(ih,jh,nt,ind) * &
+                                            conjg( becp%k(ikb,m) ) * becp2(jkb,n)
+                                    ENDDO
+                                 ENDIF
+                              ENDDO ! m
+                           ENDDO !ih
+                        ENDDO !jh
+                        ijkb0 = ijkb0 + nh(nt)
+                     ENDIF  !ityp
+                  ENDDO  !nat
+               ELSE  !tvanp
+                  DO na = 1, nat
+                     IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt)
+                  ENDDO
+               ENDIF !tvanp
+            ENDDO !ntyp
+         ENDIF ! any_uspp
+         !
          ibnd_n = 0
          DO n=1,nbnd
             IF (excluded_band(n)) CYCLE
@@ -2303,7 +2306,7 @@ SUBROUTINE compute_mmn
                ENDIF
             ENDDO
          ENDDO
-
+         !
       ENDDO !ib
    ENDDO  !ik
 

--- a/PW/src/memory_report.f90
+++ b/PW/src/memory_report.f90
@@ -415,6 +415,10 @@ SUBROUTINE memory_report()
      IF ( totram .ge. GB ) WRITE( stdout, 1012 ) totram/GB, ' GB'
   END IF
   !
+  ! check: more bands than plane waves? not good
+  !
+  IF ( npwx_g < nbndx ) CALL errore('memory_report','more bands than PWs!',1)
+  !
  1010 format (/5x,'Estimated static dynamical RAM per process > ', F10.2, A3)
  1011 format (/5x,'Estimated max dynamical RAM per process > ', F10.2, A3)
  1012 format (/5x,'Estimated total dynamical RAM > ', F10.2, A3)

--- a/install/configure
+++ b/install/configure
@@ -2365,8 +2365,8 @@ $as_echo "${arch}" >&6; }
 # Add all needed -D options to try_dflags
 try_dflags=""
 
-# "-I../include" is required by IOTK ...
-try_iflags="-I\$(TOPDIR)/include -I\$(TOPDIR)/FoX/finclude -I\$(TOPDIR)/S3DE/iotk/include/"
+# Add needed include directories
+try_iflags="-I\$(TOPDIR)/include -I\$(TOPDIR)/FoX/finclude"
 
 # Checking archiver...
 

--- a/install/configure.ac
+++ b/install/configure.ac
@@ -26,8 +26,8 @@ X_AC_QE_ARCH()
 # Add all needed -D options to try_dflags
 try_dflags=""
 
-# "-I../include" is required by IOTK ...
-try_iflags="-I\$(TOPDIR)/include -I\$(TOPDIR)/FoX/finclude -I\$(TOPDIR)/S3DE/iotk/include/"
+# Add needed include directories
+try_iflags="-I\$(TOPDIR)/include -I\$(TOPDIR)/FoX/finclude "
 
 # Checking archiver...
 X_AC_QE_AR()

--- a/install/make.inc.in
+++ b/install/make.inc.in
@@ -133,8 +133,6 @@ BLAS_LIBS      = @blas_libs@
 # If you have nothing better, use the local copy
 # LAPACK_LIBS_SWITCH = internal
 # LAPACK_LIBS = $(TOPDIR)/LAPACK/liblapack.a
-# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
-# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
 
 LAPACK_LIBS    = @lapack_libs@
 LAPACK_LIBS_SWITCH = @lapack_libs_switch@

--- a/install/make_lapack.inc.in
+++ b/install/make_lapack.inc.in
@@ -26,8 +26,8 @@ LOADOPTS = @ldflags@
 #  Comment out the following line to include deprecated routines to the
 #  LAPACK library.
 #
-MAKEDEPRECATED = Yes
-BUILD_DEPRECATED = Yes
+# MAKEDEPRECATED = Yes
+# BUILD_DEPRECATED = Yes
 #
 # Timer for the SECOND and DSECND routines
 #