From 090525748ab3947e5d6b6070006f4144b5f653d4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 5 Oct 2017 19:08:39 +0200 Subject: [PATCH] Four index file missing --- src/FourIdx/four_index_sym.irp.f | 277 +++++++++++++++++++++++++++++++ 1 file changed, 277 insertions(+) create mode 100644 src/FourIdx/four_index_sym.irp.f diff --git a/src/FourIdx/four_index_sym.irp.f b/src/FourIdx/four_index_sym.irp.f new file mode 100644 index 00000000..cd9cb150 --- /dev/null +++ b/src/FourIdx/four_index_sym.irp.f @@ -0,0 +1,277 @@ +subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, & + i_start, j_start, k_start, l_start, & + i_end , j_end , k_end , l_end , & + a_start, b_start, c_start, d_start, & + a_end , b_end , c_end , d_end ) + implicit none + use map_module + use mmap_module + BEGIN_DOC +! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM) +! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld} +! Loops run over *_start->*_end + END_DOC + type(map_type), intent(in) :: map_a + type(map_type), intent(inout) :: map_c + integer, intent(in) :: LDB + double precision, intent(in) :: matrix_B(LDB,*) + integer, intent(in) :: i_start, j_start, k_start, l_start + integer, intent(in) :: i_end , j_end , k_end , l_end + integer, intent(in) :: a_start, b_start, c_start, d_start + integer, intent(in) :: a_end , b_end , c_end , d_end + + double precision, allocatable :: T(:,:), U(:,:,:), V(:,:) + double precision, allocatable :: T2d(:,:), V2d(:,:) + integer :: i_max, j_max, k_max, l_max + integer :: i_min, j_min, k_min, l_min + integer :: i, j, k, l, ik, ll + integer :: a, b, c, d + double precision, external :: get_ao_bielec_integral + integer*8 :: ii + integer(key_kind) :: idx + real(integral_kind) :: tmp + integer(key_kind), allocatable :: key(:) + real(integral_kind), allocatable :: value(:) + integer*8, allocatable :: l_pointer(:) + + ASSERT (k_start == i_start) + ASSERT (l_start == j_start) + ASSERT (a_start == c_start) + ASSERT (b_start == d_start) + + i_min = min(i_start,a_start) + i_max = max(i_end ,a_end ) + j_min = min(j_start,b_start) + j_max = max(j_end ,b_end ) + k_min = min(k_start,c_start) + k_max = max(k_end ,c_end ) + l_min = min(l_start,d_start) + l_max = max(l_end ,d_end ) + + ASSERT (0 < i_max) + ASSERT (0 < j_max) + ASSERT (0 < k_max) + ASSERT (0 < l_max) + ASSERT (LDB >= i_max) + ASSERT (LDB >= j_max) + ASSERT (LDB >= k_max) + ASSERT (LDB >= l_max) + + ! Create a temporary memory-mapped file + integer :: fd + type(c_ptr) :: c_pointer + integer*8, pointer :: a_array(:) + call mmap(trim(ezfio_filename)//'/work/four_idx', & + (/ 12_8 * map_a % n_elements /), 8, fd, .False., c_pointer) + call c_f_pointer(c_pointer, a_array, (/ 12_8 * map_a % n_elements /)) + + allocate(l_pointer(l_start:l_end+1), value((i_max*k_max)) ) + ii = 1_8 + !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,ik,idx) + do l=l_start,l_end + !$OMP SINGLE + l_pointer(l) = ii + !$OMP END SINGLE + do j=j_start,j_end + !$OMP DO SCHEDULE(static,1) + do k=k_start,k_end + do i=i_start,k + ik = (i-i_start+1) + ishft( (k-k_start)*(k-k_start+1), -1 ) + call bielec_integrals_index(i,j,k,l,idx) + call map_get(map_a,idx,value(ik)) + enddo + enddo + !$OMP END DO + + !$OMP SINGLE + ik=0 + do k=k_start,k_end + do i=i_start,k + ik = ik+1 + tmp=value(ik) + if (tmp /= 0.d0) then + a_array(ii) = ik + ii = ii+1_8 + a_array(ii) = j + ii = ii+1_8 + a_array(ii) = transfer(dble(tmp), 1_8) + ii = ii+1_8 + endif + enddo + enddo + !$OMP END SINGLE + enddo + enddo + !$OMP SINGLE + l_pointer(l_end+1) = ii + !$OMP END SINGLE + !$OMP END PARALLEL + deallocate(value) + +!INPUT DATA +!open(unit=10,file='INPUT',form='UNFORMATTED') +!write(10) i_start, j_start, i_end, j_end +!write(10) a_start, b_start, a_end, b_end +!write(10) LDB, mo_tot_num +!write(10) matrix_B(1:LDB,1:mo_tot_num) +!idx=size(a_array) +!write(10) idx +!write(10) a_array +!write(10) l_pointer +!close(10) +!open(unit=10,file='OUTPUT',form='FORMATTED') +! END INPUT DATA + + + !$OMP PARALLEL DEFAULT(NONE) SHARED(a_array,c_pointer,fd, & + !$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,& + !$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,& + !$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, & + !$OMP map_c,matrix_B,l_pointer) & + !$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, & + !$OMP a,b,c,d,tmp,T2d,V2d,ii) + allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) ) + allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) ) + + + + allocate( T2d((i_end-i_start+1)*(k_end-k_start+2)/2, j_start:j_end), & + V2d((i_end-i_start+1)*(k_end-k_start+2)/2, b_start:b_end), & + V(i_start:i_end, k_start:k_end), & + T(k_start:k_end, a_start:a_end)) + + + !$OMP DO SCHEDULE(dynamic) + do d=d_start,d_end + U = 0.d0 + do l=l_start,l_end + if (dabs(matrix_B(l,d)) < 1.d-10) then + cycle + endif + + ii=l_pointer(l) + do j=j_start,j_end + ik=0 + do k=k_start,k_end + do i=i_start,k + ik = ik+1 + if ( (ik /= a_array(ii)).or.(j /= a_array(ii+1_8)) & + .or.(ii >= l_pointer(l+1)) ) then + T2d(ik,j) = 0.d0 + else + T2d(ik,j) = transfer(a_array(ii+2_8), 1.d0) + ii=ii+3_8 + endif + enddo + enddo + enddo + call DGEMM('N','N', ishft( (i_end-i_start+1)*(i_end-i_start+2), -1),& + (d-b_start+1), & + (j_end-j_start+1), 1.d0, & + T2d(1,j_start), size(T2d,1), & + matrix_B(j_start,b_start), size(matrix_B,1),0.d0, & + V2d(1,b_start), size(V2d,1) ) + + do b=b_start,d + ik = 0 + do k=k_start,k_end + do i=i_start,k + ik = ik+1 + V(i,k) = V2d(ik,b) + enddo + enddo + +! T = 0.d0 +! do a=a_start,b +! do k=k_start,k_end +! do i=i_start,k +! T(k,a) = T(k,a) + V(i,k)*matrix_B(i,a) +! enddo +! do i=k+1,i_end +! T(k,a) = T(k,a) + V(k,i)*matrix_B(i,a) +! enddo +! enddo +! enddo + call DSYMM('L','U', (k_end-k_start+1), (b-a_start+1), & + 1.d0, & + V(i_start,k_start), size(V,1), & + matrix_B(i_start,a_start), size(matrix_B,1),0.d0, & + T(k_start,a_start), size(T,1) ) + +! do c=c_start,b +! do a=a_start,c +! do k=k_start,k_end +! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d) +! enddo +! enddo +! enddo + call DGEMM('T','N', (b-a_start+1), (b-c_start+1), & + (k_end-k_start+1), matrix_B(l, d), & + T(k_start,a_start), size(T,1), & + matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, & + U(a_start,c_start,b), size(U,1) ) +! do c=b+1,c_end +! do a=a_start,b +! do k=k_start,k_end +! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d) +! enddo +! enddo +! enddo + if (b < b_end) then + call DGEMM('T','N', (b-a_start+1), (c_end-b), & + (k_end-k_start+1), matrix_B(l, d), & + T(k_start,a_start), size(T,1), & + matrix_B(k_start,b+1), size(matrix_B,1), 1.d0, & + U(a_start,b+1,b), size(U,1) ) + endif + enddo + + enddo + + idx = 0_8 + do b=b_start,d + do c=c_start,c_end + do a=a_start,min(b,c) + if (dabs(U(a,c,b)) < 1.d-15) then + cycle + endif + idx = idx+1_8 + call bielec_integrals_index(a,b,c,d,key(idx)) + value(idx) = U(a,c,b) + enddo + enddo + enddo + + !$OMP CRITICAL + call map_append(map_c, key, value, idx) + !$OMP END CRITICAL + +!WRITE OUTPUT +! OMP CRITICAL +!print *, d +!do b=b_start,d +! do c=c_start,c_end +! do a=a_start,min(b,c) +! if (dabs(U(a,c,b)) < 1.d-15) then +! cycle +! endif +! write(10,*) d,c,b,a,U(a,c,b) +! enddo +! enddo +!enddo +! OMP END CRITICAL +!END WRITE OUTPUT + + + enddo + !$OMP END DO + + deallocate(key,value,V,T) + !$OMP END PARALLEL + call map_sort(map_c) + + call munmap( & + (/ 12_8 * map_a % n_elements /), 8, fd, c_pointer) + deallocate(l_pointer) + +end