Merge branch 'master' of elpa-lib.fhi-berlin.mpg.de:/pub/elpa_lib

ELPA_2011.12.Intrinsics/src/elpa2.f90

@@ -1703,7 +1703,7 @@ contains
         do j = ncols, 2, -2
             w(:,1) = bcast_buffer(1:nbw,j+off)
             w(:,2) = bcast_buffer(1:nbw,j+off-1)
-            call double_hh_trafo_2hv(a(1,j+off+a_off-1,istripe), w, nbw, nl, stripe_width, nbw)
+            call double_hh_trafo(a(1,j+off+a_off-1,istripe), w, nbw, nl, stripe_width, nbw)
         enddo
         if(j==1) call single_hh_trafo(a(1,1+off+a_off,istripe),bcast_buffer(1,off+1), nbw, nl, stripe_width)
                 
@@ -1713,12 +1713,12 @@ contains
         !    w(:,2) = bcast_buffer(1:nbw,j+off-1)
         !    w(:,3) = bcast_buffer(1:nbw,j+off-2)
         !    w(:,4) = bcast_buffer(1:nbw,j+off-3)
-        !    call double_hh_trafo_4hv(a(1,j+off+a_off-3,istripe), w, nbw, nl, stripe_width, nbw)
+        !    call quad_hh_trafo(a(1,j+off+a_off-3,istripe), w, nbw, nl, stripe_width, nbw)
         !enddo
         !do jj = j, 2, -2
         !    w(:,1) = bcast_buffer(1:nbw,jj+off)
         !    w(:,2) = bcast_buffer(1:nbw,jj+off-1)
-        !    call double_hh_trafo_2hv(a(1,jj+off+a_off-1,istripe), w, nbw, nl, stripe_width, nbw)
+        !    call double_hh_trafo(a(1,jj+off+a_off-1,istripe), w, nbw, nl, stripe_width, nbw)
         !enddo
         !if(jj==1) call single_hh_trafo(a(1,1+off+a_off,istripe),bcast_buffer(1,off+1), nbw, nl, stripe_width)
 
@@ -1730,19 +1730,19 @@ contains
         !    w(:,4) = bcast_buffer(1:nbw,j+off-3)
         !    w(:,5) = bcast_buffer(1:nbw,j+off-4)
         !    w(:,6) = bcast_buffer(1:nbw,j+off-5)
-        !    call double_hh_trafo_6hv(a(1,j+off+a_off-5,istripe), w, nbw, nl, stripe_width, nbw)
+        !    call hexa_hh_trafo(a(1,j+off+a_off-5,istripe), w, nbw, nl, stripe_width, nbw)
         !enddo
         !do jj = j, 4, -4
         !    w(:,1) = bcast_buffer(1:nbw,jj+off)
         !    w(:,2) = bcast_buffer(1:nbw,jj+off-1)
         !    w(:,3) = bcast_buffer(1:nbw,jj+off-2)
         !    w(:,4) = bcast_buffer(1:nbw,jj+off-3)
-        !    call double_hh_trafo_4hv(a(1,jj+off+a_off-3,istripe), w, nbw, nl, stripe_width, nbw)
+        !    call quad_hh_trafo(a(1,jj+off+a_off-3,istripe), w, nbw, nl, stripe_width, nbw)
         !enddo
         !do jjj = jj, 2, -2
         !    w(:,1) = bcast_buffer(1:nbw,jjj+off)
         !    w(:,2) = bcast_buffer(1:nbw,jjj+off-1)
-        !    call double_hh_trafo_2hv(a(1,jjj+off+a_off-1,istripe), w, nbw, nl, stripe_width, nbw)
+        !    call double_hh_trafo(a(1,jjj+off+a_off-1,istripe), w, nbw, nl, stripe_width, nbw)
         !enddo
         !if(jjj==1) call single_hh_trafo(a(1,1+off+a_off,istripe),bcast_buffer(1,off+1), nbw, nl, stripe_width)
         
@@ -2787,6 +2787,7 @@ subroutine trans_ev_tridi_to_band_complex(na, nev, nblk, nbw, q, ldq, mpi_comm_r
 
     a_dim2 = max_blk_size + nbw
 
+!DEC$ ATTRIBUTES ALIGN: 64:: a
     allocate(a(stripe_width,a_dim2,stripe_count))
     a(:,:,:) = 0
 
@@ -3197,6 +3198,25 @@ contains
 
     subroutine compute_hh_trafo(off, ncols, istripe)
 
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!        Currently (on Sandy Bridge), single is faster than double
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!        integer off, ncols, istripe, j, nl, jj
+!        real*8 ttt
+!        complex*16 w(nbw,2)
+!
+!        ttt = mpi_wtime()
+!        nl = merge(stripe_width, last_stripe_width, istripe<stripe_count)
+!        do j = ncols, 2, -2
+!            w(:,1) = bcast_buffer(1:nbw,j+off)
+!            w(:,2) = bcast_buffer(1:nbw,j+off-1)
+!            call double_hh_trafo_complex(a(1,j+off+a_off-1,istripe), w, nbw, nl, stripe_width, nbw)
+!        enddo
+!        if(j==1) call single_hh_trafo_complex(a(1,1+off+a_off,istripe),bcast_buffer(1,off+1), nbw, nl, stripe_width)
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!        Currently (on Sandy Bridge), single is faster than double
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
         integer off, ncols, istripe, j, nl, jj
         real*8 ttt
 
@@ -3205,6 +3225,7 @@ contains
         do j = ncols, 1, -1
            call single_hh_trafo_complex(a(1,j+off+a_off,istripe),bcast_buffer(1,j+off),nbw,nl,stripe_width)
         enddo
+
         kernel_flops = kernel_flops + 4*4*int(nl,8)*int(ncols,8)*int(nbw,8)
         kernel_time = kernel_time + mpi_wtime()-ttt
 

ELPA_2011.12.Intrinsics/src/elpa2_kernels/elpa2_kernels_complex.f90

@@ -46,6 +46,51 @@ end
 
 ! --------------------------------------------------------------------------------------------------
 
+subroutine double_hh_trafo_complex(q, hh, nb, nq, ldq, ldh)
+
+   implicit none
+
+   integer, intent(in) :: nb, nq, ldq, ldh
+   complex*16, intent(inout) :: q(ldq,*)
+   complex*16, intent(in) :: hh(ldh,*)
+   complex*16 s
+
+   integer i
+
+   ! Safety only:
+
+   if(mod(ldq,4) /= 0) STOP 'double_hh_trafo: ldq not divisible by 4!'
+
+   ! Calculate dot product of the two Householder vectors
+
+   s = conjg(hh(2,2)*1)
+   do i=3,nb
+      s = s+(conjg(hh(i,2))*hh(i-1,1))
+   enddo
+
+   ! Do the Householder transformations
+
+   ! Always a multiple of 4 Q-rows is transformed, even if nq is smaller
+
+   do i=1,nq,4
+      call hh_trafo_complex_kernel_4_2hv(q(i,1),hh, nb, ldq, ldh, s)
+   enddo
+
+   !do i=1,nq-8,12
+   !   call hh_trafo_complex_kernel_12_2hv(q(i,1),hh, nb, ldq, ldh, s)
+   !enddo
+
+   ! i > nq-8 now, i.e. at most 8 rows remain
+
+   !if(nq-i+1 > 4) then
+   !   call hh_trafo_complex_kernel_8_2hv(q(i,1),hh, nb, ldq, ldh, s)
+   !else if(nq-i+1 > 0) then
+   !   call hh_trafo_complex_kernel_4_2hv(q(i,1),hh, nb, ldq, ldh, s)
+   !endif
+end
+
+! --------------------------------------------------------------------------------------------------
+
 subroutine hh_trafo_complex_kernel_12(q, hh, nb, ldq)
 
    implicit none
@@ -264,3 +309,394 @@ subroutine hh_trafo_complex_kernel_4(q, hh, nb, ldq)
 end
 
 ! --------------------------------------------------------------------------------------------------
+
+subroutine hh_trafo_complex_kernel_4_2hv(q, hh, nb, ldq, ldh, s)
+
+   implicit none
+
+   integer, intent(in) :: nb, ldq, ldh
+   complex*16, intent(inout) :: q(ldq,*)
+   complex*16, intent(in) :: hh(ldh,*)
+   complex*16, intent(in) :: s
+
+   complex*16 x1, x2, x3, x4, y1, y2, y3, y4
+   complex*16 h1, h2, tau1, tau2
+   integer i
+
+   x1 = q(1,2)
+   x2 = q(2,2)
+   x3 = q(3,2)
+   x4 = q(4,2)
+
+   y1 = q(1,1) + q(1,2)*conjg(hh(2,2))
+   y2 = q(2,1) + q(2,2)*conjg(hh(2,2))
+   y3 = q(3,1) + q(3,2)*conjg(hh(2,2))
+   y4 = q(4,1) + q(4,2)*conjg(hh(2,2))
+
+!DEC$ VECTOR ALIGNED
+   do i=3,nb
+      h1 = conjg(hh(i-1,1))
+      h2 = conjg(hh(i,2))
+      x1 = x1 + q(1,i)*h1
+      y1 = y1 + q(1,i)*h2
+      x2 = x2 + q(2,i)*h1
+      y2 = y2 + q(2,i)*h2
+      x3 = x3 + q(3,i)*h1
+      y3 = y3 + q(3,i)*h2
+      x4 = x4 + q(4,i)*h1
+      y4 = y4 + q(4,i)*h2
+   enddo
+
+   x1 = x1 + q(1,nb+1)*conjg(hh(nb,1))
+   x2 = x2 + q(2,nb+1)*conjg(hh(nb,1))
+   x3 = x3 + q(3,nb+1)*conjg(hh(nb,1))
+   x4 = x4 + q(4,nb+1)*conjg(hh(nb,1))
+
+   tau1 = hh(1,1)
+   tau2 = hh(1,2)
+
+   h1 = -tau1
+   x1 = x1*h1
+   x2 = x2*h1
+   x3 = x3*h1
+   x4 = x4*h1
+   h1 = -tau2
+   h2 = -tau2*s
+   y1 = y1*h1 + x1*h2
+   y2 = y2*h1 + x2*h2
+   y3 = y3*h1 + x3*h2
+   y4 = y4*h1 + x4*h2
+
+   q(1,1) = q(1,1) + y1
+   q(2,1) = q(2,1) + y2
+   q(3,1) = q(3,1) + y3
+   q(4,1) = q(4,1) + y4
+
+   q(1,2) = q(1,2) + x1 + y1*hh(2,2)
+   q(2,2) = q(2,2) + x2 + y2*hh(2,2)
+   q(3,2) = q(3,2) + x3 + y3*hh(2,2)
+   q(4,2) = q(4,2) + x4 + y4*hh(2,2)
+
+!DEC$ VECTOR ALIGNED
+   do i=3,nb
+      h1 = hh(i-1,1)
+      h2 = hh(i,2)
+      q(1,i) = q(1,i) + x1*h1 + y1*h2
+      q(2,i) = q(2,i) + x2*h1 + y2*h2
+      q(3,i) = q(3,i) + x3*h1 + y3*h2
+      q(4,i) = q(4,i) + x4*h1 + y4*h2
+   enddo
+
+   q(1,nb+1) = q(1,nb+1) + x1*hh(nb,1)
+   q(2,nb+1) = q(2,nb+1) + x2*hh(nb,1)
+   q(3,nb+1) = q(3,nb+1) + x3*hh(nb,1)
+   q(4,nb+1) = q(4,nb+1) + x4*hh(nb,1)
+
+end
+
+! --------------------------------------------------------------------------------------------------
+
+subroutine hh_trafo_complex_kernel_8_2hv(q, hh, nb, ldq, ldh, s)
+
+   implicit none
+
+   integer, intent(in) :: nb, ldq, ldh
+   complex*16, intent(inout) :: q(ldq,*)
+   complex*16, intent(in) :: hh(ldh,*)
+   complex*16, intent(in) :: s
+
+   complex*16 x1, x2, x3, x4, x5, x6 ,x7, x8, y1, y2, y3, y4, y5, y6, y7, y8
+   complex*16 h1, h2, tau1, tau2
+   integer i
+
+   x1 = q(1,2)
+   x2 = q(2,2)
+   x3 = q(3,2)
+   x4 = q(4,2)
+   x5 = q(5,2)
+   x6 = q(6,2)
+   x7 = q(7,2)
+   x8 = q(8,2)
+
+   y1 = q(1,1) + q(1,2)*conjg(hh(2,2))
+   y2 = q(2,1) + q(2,2)*conjg(hh(2,2))
+   y3 = q(3,1) + q(3,2)*conjg(hh(2,2))
+   y4 = q(4,1) + q(4,2)*conjg(hh(2,2))
+   y5 = q(5,1) + q(5,2)*conjg(hh(2,2))
+   y6 = q(6,1) + q(6,2)*conjg(hh(2,2))
+   y7 = q(7,1) + q(7,2)*conjg(hh(2,2))
+   y8 = q(8,1) + q(8,2)*conjg(hh(2,2))
+
+!DEC$ VECTOR ALIGNED
+   do i=3,nb
+      h1 = conjg(hh(i-1,1))
+      h2 = conjg(hh(i,2))
+      x1 = x1 + q(1,i)*h1
+      y1 = y1 + q(1,i)*h2
+      x2 = x2 + q(2,i)*h1
+      y2 = y2 + q(2,i)*h2
+      x3 = x3 + q(3,i)*h1
+      y3 = y3 + q(3,i)*h2
+      x4 = x4 + q(4,i)*h1
+      y4 = y4 + q(4,i)*h2
+      x5 = x5 + q(5,i)*h1
+      y5 = y5 + q(5,i)*h2
+      x6 = x6 + q(6,i)*h1
+      y6 = y6 + q(6,i)*h2
+      x7 = x7 + q(7,i)*h1
+      y7 = y7 + q(7,i)*h2
+      x8 = x8 + q(8,i)*h1
+      y8 = y8 + q(8,i)*h2
+   enddo
+
+   x1 = x1 + q(1,nb+1)*conjg(hh(nb,1))
+   x2 = x2 + q(2,nb+1)*conjg(hh(nb,1))
+   x3 = x3 + q(3,nb+1)*conjg(hh(nb,1))
+   x4 = x4 + q(4,nb+1)*conjg(hh(nb,1))
+   x5 = x5 + q(5,nb+1)*conjg(hh(nb,1))
+   x6 = x6 + q(6,nb+1)*conjg(hh(nb,1))
+   x7 = x7 + q(7,nb+1)*conjg(hh(nb,1))
+   x8 = x8 + q(8,nb+1)*conjg(hh(nb,1))
+
+   tau1 = hh(1,1)
+   tau2 = hh(1,2)
+
+   h1 = -tau1
+   x1 = x1*h1
+   x2 = x2*h1
+   x3 = x3*h1
+   x4 = x4*h1
+   x5 = x5*h1
+   x6 = x6*h1
+   x7 = x7*h1
+   x8 = x8*h1
+
+   h1 = -tau2
+   h2 = -tau2*s
+   y1 = y1*h1 + x1*h2
+   y2 = y2*h1 + x2*h2
+   y3 = y3*h1 + x3*h2
+   y4 = y4*h1 + x4*h2
+   y5 = y5*h1 + x5*h2
+   y6 = y6*h1 + x6*h2
+   y7 = y7*h1 + x7*h2
+   y8 = y8*h1 + x8*h2
+
+   q(1,1) = q(1,1) + y1
+   q(2,1) = q(2,1) + y2
+   q(3,1) = q(3,1) + y3
+   q(4,1) = q(4,1) + y4
+   q(5,1) = q(5,1) + y5
+   q(6,1) = q(6,1) + y6
+   q(7,1) = q(7,1) + y7
+   q(8,1) = q(8,1) + y8
+
+   q(1,2) = q(1,2) + x1 + y1*hh(2,2)
+   q(2,2) = q(2,2) + x2 + y2*hh(2,2)
+   q(3,2) = q(3,2) + x3 + y3*hh(2,2)
+   q(4,2) = q(4,2) + x4 + y4*hh(2,2)
+   q(5,2) = q(5,2) + x5 + y5*hh(2,2)
+   q(6,2) = q(6,2) + x6 + y6*hh(2,2)
+   q(7,2) = q(7,2) + x7 + y7*hh(2,2)
+   q(8,2) = q(8,2) + x8 + y8*hh(2,2)
+
+!DEC$ VECTOR ALIGNED
+   do i=3,nb
+      h1 = hh(i-1,1)
+      h2 = hh(i,2)
+      q(1,i) = q(1,i) + x1*h1 + y1*h2
+      q(2,i) = q(2,i) + x2*h1 + y2*h2
+      q(3,i) = q(3,i) + x3*h1 + y3*h2
+      q(4,i) = q(4,i) + x4*h1 + y4*h2
+      q(5,i) = q(5,i) + x5*h1 + y5*h2
+      q(6,i) = q(6,i) + x6*h1 + y6*h2
+      q(7,i) = q(7,i) + x7*h1 + y7*h2
+      q(8,i) = q(8,i) + x8*h1 + y8*h2
+   enddo
+
+   q(1,nb+1) = q(1,nb+1) + x1*hh(nb,1)
+   q(2,nb+1) = q(2,nb+1) + x2*hh(nb,1)
+   q(3,nb+1) = q(3,nb+1) + x3*hh(nb,1)
+   q(4,nb+1) = q(4,nb+1) + x4*hh(nb,1)
+   q(5,nb+1) = q(5,nb+1) + x5*hh(nb,1)
+   q(6,nb+1) = q(6,nb+1) + x6*hh(nb,1)
+   q(7,nb+1) = q(7,nb+1) + x7*hh(nb,1)
+   q(8,nb+1) = q(8,nb+1) + x8*hh(nb,1)
+
+end
+
+! --------------------------------------------------------------------------------------------------
+
+subroutine hh_trafo_complex_kernel_12_2hv(q, hh, nb, ldq, ldh, s)
+
+   implicit none
+
+   integer, intent(in) :: nb, ldq, ldh
+   complex*16, intent(inout) :: q(ldq,*)
+   complex*16, intent(in) :: hh(ldh,*)
+   complex*16, intent(in) :: s
+
+   complex*16 x1, x2, x3, x4, x5, x6 ,x7, x8, x9, x10, x11, x12, y1, y2, y3, y4, y5, y6, y7, y8, y9, y10, y11, y12
+   complex*16 h1, h2, tau1, tau2
+   integer i
+
+   x1 = q(1,2)
+   x2 = q(2,2)
+   x3 = q(3,2)
+   x4 = q(4,2)
+   x5 = q(5,2)
+   x6 = q(6,2)
+   x7 = q(7,2)
+   x8 = q(8,2)
+   x9 = q(9,2)
+   x10 = q(10,2)
+   x11 = q(11,2)
+   x12 = q(12,2)
+
+   y1 = q(1,1) + q(1,2)*conjg(hh(2,2))
+   y2 = q(2,1) + q(2,2)*conjg(hh(2,2))
+   y3 = q(3,1) + q(3,2)*conjg(hh(2,2))
+   y4 = q(4,1) + q(4,2)*conjg(hh(2,2))
+   y5 = q(5,1) + q(5,2)*conjg(hh(2,2))
+   y6 = q(6,1) + q(6,2)*conjg(hh(2,2))
+   y7 = q(7,1) + q(7,2)*conjg(hh(2,2))
+   y8 = q(8,1) + q(8,2)*conjg(hh(2,2))
+   y9 = q(9,1) + q(9,2)*conjg(hh(2,2))
+   y10 = q(10,1) + q(10,2)*conjg(hh(2,2))
+   y11 = q(11,1) + q(11,2)*conjg(hh(2,2))
+   y12 = q(12,1) + q(12,2)*conjg(hh(2,2))
+
+!DEC$ VECTOR ALIGNED
+   do i=3,nb
+      h1 = conjg(hh(i-1,1))
+      h2 = conjg(hh(i,2))
+      x1 = x1 + q(1,i)*h1
+      y1 = y1 + q(1,i)*h2
+      x2 = x2 + q(2,i)*h1
+      y2 = y2 + q(2,i)*h2
+      x3 = x3 + q(3,i)*h1
+      y3 = y3 + q(3,i)*h2
+      x4 = x4 + q(4,i)*h1
+      y4 = y4 + q(4,i)*h2
+      x5 = x5 + q(5,i)*h1
+      y5 = y5 + q(5,i)*h2
+      x6 = x6 + q(6,i)*h1
+      y6 = y6 + q(6,i)*h2
+      x7 = x7 + q(7,i)*h1
+      y7 = y7 + q(7,i)*h2
+      x8 = x8 + q(8,i)*h1
+      y8 = y8 + q(8,i)*h2
+      x9 = x9 + q(9,i)*h1
+      y9 = y9 + q(9,i)*h2
+      x10 = x10 + q(10,i)*h1
+      y10 = y10 + q(10,i)*h2
+      x11 = x11 + q(11,i)*h1
+      y11 = y11 + q(11,i)*h2
+      x12 = x12 + q(12,i)*h1
+      y12 = y12 + q(12,i)*h2
+   enddo
+
+   x1 = x1 + q(1,nb+1)*conjg(hh(nb,1))
+   x2 = x2 + q(2,nb+1)*conjg(hh(nb,1))
+   x3 = x3 + q(3,nb+1)*conjg(hh(nb,1))
+   x4 = x4 + q(4,nb+1)*conjg(hh(nb,1))
+   x5 = x5 + q(5,nb+1)*conjg(hh(nb,1))
+   x6 = x6 + q(6,nb+1)*conjg(hh(nb,1))
+   x7 = x7 + q(7,nb+1)*conjg(hh(nb,1))
+   x8 = x8 + q(8,nb+1)*conjg(hh(nb,1))
+   x9 = x9 + q(9,nb+1)*conjg(hh(nb,1))
+   x10 = x10 + q(10,nb+1)*conjg(hh(nb,1))
+   x11 = x11 + q(11,nb+1)*conjg(hh(nb,1))
+   x12 = x12 + q(12,nb+1)*conjg(hh(nb,1))
+
+   tau1 = hh(1,1)
+   tau2 = hh(1,2)
+
+   h1 = -tau1
+   x1 = x1*h1
+   x2 = x2*h1
+   x3 = x3*h1
+   x4 = x4*h1
+   x5 = x5*h1
+   x6 = x6*h1
+   x7 = x7*h1
+   x8 = x8*h1
+   x9 = x9*h1
+   x10 = x10*h1
+   x11 = x11*h1
+   x12 = x12*h1
+   h1 = -tau2
+   h2 = -tau2*s
+   y1 = y1*h1 + x1*h2
+   y2 = y2*h1 + x2*h2
+   y3 = y3*h1 + x3*h2
+   y4 = y4*h1 + x4*h2
+   y5 = y5*h1 + x5*h2
+   y6 = y6*h1 + x6*h2
+   y7 = y7*h1 + x7*h2
+   y8 = y8*h1 + x8*h2
+   y9 = y9*h1 + x9*h2
+   y10 = y10*h1 + x10*h2
+   y11 = y11*h1 + x11*h2
+   y12 = y12*h1 + x12*h2
+
+   q(1,1) = q(1,1) + y1
+   q(2,1) = q(2,1) + y2
+   q(3,1) = q(3,1) + y3
+   q(4,1) = q(4,1) + y4
+   q(5,1) = q(5,1) + y5
+   q(6,1) = q(6,1) + y6
+   q(7,1) = q(7,1) + y7
+   q(8,1) = q(8,1) + y8
+   q(9,1) = q(9,1) + y9
+   q(10,1) = q(10,1) + y10
+   q(11,1) = q(11,1) + y11
+   q(12,1) = q(12,1) + y12
+