LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Working on four_idx_zmq

Browse Source
This commit is contained in:
Anthony Scemama 2017-10-13 21:10:53 +02:00
parent 561ce296d2
commit a50663a77a
9 changed files with 1324 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/Davidson/davidson_parallel.irp.f
View File

@ -205,10 +205,10 @@ subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
if(rc /= 4) stop "davidson_pull_results failed to pull task_id" if(rc /= 4) stop "davidson_pull_results failed to pull task_id"
rc = f77_zmq_recv( zmq_socket_pull, imin, 4, 0) rc = f77_zmq_recv( zmq_socket_pull, imin, 4, 0)
if(rc /= 4) stop "davidson_pull_results failed to pull task_id" if(rc /= 4) stop "davidson_pull_results failed to pull imin"
rc = f77_zmq_recv( zmq_socket_pull, imax, 4, 0) rc = f77_zmq_recv( zmq_socket_pull, imax, 4, 0)
if(rc /= 4) stop "davidson_pull_results failed to pull task_id" if(rc /= 4) stop "davidson_pull_results failed to pull imax"
sz = (imax-imin+1)*N_states_diag sz = (imax-imin+1)*N_states_diag

2
src/Determinants/H_apply.irp.f
View File

@ -193,7 +193,7 @@ subroutine copy_H_apply_buffer_to_wf
SOFT_TOUCH N_det psi_det psi_coef SOFT_TOUCH N_det psi_det psi_coef
logical :: found_duplicates logical :: found_duplicates
!call remove_duplicates_in_psi_det(found_duplicates) call remove_duplicates_in_psi_det(found_duplicates)
end end
subroutine remove_duplicates_in_psi_det(found_duplicates) subroutine remove_duplicates_in_psi_det(found_duplicates)

180
src/FourIdx/four_index.irp.f Normal file
View File

@ -0,0 +1,180 @@
subroutine four_index_transform(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(:,:,:)
integer :: i_max, j_max, k_max, l_max
integer :: i_min, j_min, k_min, l_min
integer :: i, j, k, l
integer :: a, b, c, d
double precision, external :: get_ao_bielec_integral
integer(key_kind) :: idx
real(integral_kind) :: tmp
integer(key_kind), allocatable :: key(:)
real(integral_kind), allocatable :: value(:)
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', &
(/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, .False., c_pointer)
call c_f_pointer(c_pointer, a_array, (/ 4, (i_end-i_start+1)*(j_end-j_start+1)*(k_end-k_start+1), l_end-l_start+1 /))
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array,c_pointer,fd, &
!$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, &
!$OMP map_a,map_c,matrix_B) &
!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx, &
!$OMP a,b,c,d,tmp)
allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
!$OMP DO SCHEDULE(dynamic,4)
do l=l_start,l_end
a = 1
do j=j_start,j_end
do k=k_start,k_end
do i=i_start,i_end
call bielec_integrals_index(i,j,k,l,idx)
call map_get(map_a,idx,tmp)
if (tmp /= 0.d0) then
a = a+1
a_array(1,a,l-l_start+1) = i
a_array(2,a,l-l_start+1) = j
a_array(3,a,l-l_start+1) = k
a_array(4,a,l-l_start+1) = transfer(dble(tmp), 1_8)
endif
enddo
enddo
enddo
a_array(1,1,l-l_start+1) = a
print *, l
enddo
!$OMP END DO
!$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
print *, d, l
allocate( T(i_start:i_end, k_start:k_end, j_start:j_end), &
V(a_start:a_end, k_start:k_end, j_start:j_end) )
T = 0.d0
do a=2,a_array(1,1,l-l_start+1)
i = a_array(1,a,l-l_start+1)
j = a_array(2,a,l-l_start+1)
k = a_array(3,a,l-l_start+1)
T(i, k,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
enddo
call DGEMM('T','N', (a_end-a_start+1), &
(k_end-k_start+1)*(j_end-j_start+1), &
(i_end-i_start+1), 1.d0, &
matrix_B(i_start,a_start), size(matrix_B,1), &
T(i_start,k_start,j_start), size(T,1), 0.d0, &
V(a_start,k_start,j_start), size(V, 1) )
deallocate(T)
allocate( T(a_start:a_end, k_start:k_end, b_start:d) )
call DGEMM('N','N', (a_end-a_start+1)*(k_end-k_start+1), &
(b_end-b_start+1), &
(j_end-j_start+1), 1.d0, &
V(a_start,k_start,j_start), size(V,1)*size(V,2), &
matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
T(a_start,k_start,b_start), size(T,1)*size(T,2) )
deallocate(V)
do b=b_start,b_end
call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), &
(k_end-k_start+1), matrix_B(l, d), &
T(a_start,k_start,b), size(T,1), &
matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, &
U(a_start,c_start,b), size(U,1) )
enddo
deallocate(T)
enddo
idx = 0_8
do b=b_start,b_end
do c=c_start,c_end
do a=a_start,a_end
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
!$OMP CRITICAL
call map_append(map_c, key, value, idx)
call map_sort(map_c)
!$OMP END CRITICAL
enddo
!$OMP END DO
deallocate(key,value)
!$OMP END PARALLEL
call munmap( &
(/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, c_pointer)
end

288
src/FourIdx/four_index_block.irp.f Normal file
View File

@ -0,0 +1,288 @@
subroutine four_index_transform_block(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 :: l_start_block, l_end_block, l_block
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)
integer*4, allocatable :: a_array_ik(:)
integer*2, allocatable :: a_array_j(:)
double precision, allocatable :: a_array_value(:)
integer*8 :: new_size
new_size = max(1024_8, 5_8 * map_a % n_elements )
allocate(a_array_ik(new_size), a_array_j(new_size), a_array_value(new_size))
integer :: ipass, npass
integer*8 :: tempspace
tempspace = (new_size * 14_8) / (1024_8 * 1024_8)
npass = min(l_end-l_start,1 + tempspace / 2048) ! 2 GiB of scratch space
l_block = (l_end-l_start)/npass
ipass = 0
do l_start_block = l_start, l_end, l_block
ipass = ipass+1
print *, 'Pass ', ipass
l_end_block = min(l_end, l_start_block+l_block-1)
allocate(l_pointer(l_start_block:l_end_block+1), value((i_max*k_max)) )
ii = 1_8
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,ik,idx)
do l=l_start_block,l_end_block
!$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_ik(ii) = ik
a_array_j(ii) = j
a_array_value(ii) = tmp
ii=ii+1_8
endif
enddo
enddo
!$OMP END SINGLE
enddo
enddo
!$OMP SINGLE
a_array_ik(ii) = 0
a_array_j(ii) = 0
a_array_value(ii) = 0.d0
l_pointer(l_end_block+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
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value, &
!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start_block,l_end_block,&
!$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_block,l_end_block
if (dabs(matrix_B(l,d)) < 1.d-10) then
cycle
endif
ii=l_pointer(l)
do j=j_start,j_end
!DIR$ VECTOR NONTEMPORAL
T2d(:,j) = 0.d0
!DIR$ IVDEP
do while (j == a_array_j(ii))
T2d(a_array_ik(ii),j) = transfer(a_array_value(ii), 1.d0)
ii = ii + 1_8
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
!$OMP CRITICAL
call map_update(map_c, key, value, idx,1.d-15)
!$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_merge(map_c)
deallocate(l_pointer)
enddo
deallocate(a_array_ik,a_array_j,a_array_value)
end

279
src/FourIdx/four_index_slave.irp.f.todo Normal file
View File

@ -0,0 +1,279 @@
subroutine four_index_transform_slave(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, task_id, thread )
implicit none
use f77_zmq
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
integer, intent(in) :: task_id, thread
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)
integer*4, allocatable :: a_array_ik(:)
integer*2, allocatable :: a_array_j(:)
double precision, allocatable :: a_array_value(:)
integer*8 :: new_size
new_size = max(1024_8, 5_8 * map_a % n_elements )
allocate(a_array_ik(new_size), a_array_j(new_size), a_array_value(new_size))
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_ik(ii) = ik
a_array_j(ii) = j
a_array_value(ii) = tmp
ii=ii+1_8
endif
enddo
enddo
!$OMP END SINGLE
enddo
enddo
!$OMP SINGLE
a_array_ik(ii) = 0
a_array_j(ii) = 0
a_array_value(ii) = 0.d0
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
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value, &
!$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, &
!$OMP a,b,c,d,tmp,T2d,V2d,ii)
allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
integer(ZMQ_PTR) :: zmq_socket_push
zmq_socket_push = new_zmq_push_socket(thread)
allocate( T2d((i_end-i_start+1)*(k_end-k_start+2)/2, j_start:j_end), &
V2d((i_end-i_start+1)*(k_end-k_start+2)/2, b_start:b_end), &
V(i_start:i_end, k_start:k_end), &
T(k_start:k_end, a_start:a_end))
!$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
!DIR$ VECTOR NONTEMPORAL
T2d(:,j) = 0.d0
!DIR$ IVDEP
do while (j == a_array_j(ii))
T2d(a_array_ik(ii),j) = transfer(a_array_value(ii), 1.d0)
ii = ii + 1_8
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
!$OMP CRITICAL
call four_idx_push_results(zmq_socket_push, key, value, idx, task_id)
!$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
!$OMP END DO
call end_zmq_push_socket(zmq_socket_push,thread)
deallocate(key,value,V,T)
!$OMP END PARALLEL
call map_merge(map_c)
deallocate(l_pointer)
deallocate(a_array_ik,a_array_j,a_array_value)
end

5
src/FourIdx/four_index_sym.irp.f
View File

@ -173,6 +173,7 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
ii = ii + 1_8 ii = ii + 1_8
enddo enddo
enddo enddo
call DGEMM('N','N', ishft( (i_end-i_start+1)*(i_end-i_start+2), -1),& call DGEMM('N','N', ishft( (i_end-i_start+1)*(i_end-i_start+2), -1),&
(d-b_start+1), & (d-b_start+1), &
(j_end-j_start+1), 1.d0, & (j_end-j_start+1), 1.d0, &
@ -251,7 +252,7 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
enddo enddo
!$OMP CRITICAL !$OMP CRITICAL
call map_append(map_c, key, value, idx) call map_update(map_c, key, value, idx,1.d-15)
!$OMP END CRITICAL !$OMP END CRITICAL
!WRITE OUTPUT !WRITE OUTPUT
@ -276,7 +277,7 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
deallocate(key,value,V,T) deallocate(key,value,V,T)
!$OMP END PARALLEL !$OMP END PARALLEL
call map_sort(map_c) call map_merge(map_c)
call munmap( (/ new_size /), 4, fd(1), c_pointer(1)) call munmap( (/ new_size /), 4, fd(1), c_pointer(1))
open(unit=10,file=trim(ezfio_filename)//'/work/four_idx_ik') open(unit=10,file=trim(ezfio_filename)//'/work/four_idx_ik')

292
src/FourIdx/four_index_sym_mmap.irp.f Normal file
View File

@ -0,0 +1,292 @@
subroutine four_index_transform_sym_mmap(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(3)
type(c_ptr) :: c_pointer(3)
integer*4, pointer :: a_array_ik(:)
integer*2, pointer :: a_array_j(:)
double precision, pointer :: a_array_value(:)
integer*8 :: new_size
new_size = max(1024_8, 5_8 * map_a % n_elements )
call mmap(trim(ezfio_filename)//'/work/four_idx_ik', (/ new_size /), 4, fd(1), .False., c_pointer(1))
call c_f_pointer(c_pointer(1), a_array_ik, (/ new_size /))
call mmap(trim(ezfio_filename)//'/work/four_idx_j', (/ new_size /), 2, fd(2), .False., c_pointer(2))
call c_f_pointer(c_pointer(2), a_array_j, (/ new_size /))
call mmap(trim(ezfio_filename)//'/work/four_idx_value', (/ new_size /), 8, fd(3), .False., c_pointer(3))
call c_f_pointer(c_pointer(3), a_array_value, (/ new_size /))
print *, 'Transforming MO integrals'
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_ik(ii) = ik
a_array_j(ii) = j
a_array_value(ii) = tmp
ii=ii+1_8
endif
enddo
enddo
!$OMP END SINGLE
enddo
enddo
!$OMP SINGLE
a_array_ik(ii) = 0
a_array_j(ii) = 0
a_array_value(ii) = 0.d0
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
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value,c_pointer,fd, &
!$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
print *, d, '/', 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
!DIR$ VECTOR NONTEMPORAL
T2d(:,j) = 0.d0
!DIR$ IVDEP
do while (j == a_array_j(ii))
T2d(a_array_ik(ii),j) = transfer(a_array_value(ii), 1.d0)
ii = ii + 1_8
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( (/ new_size /), 4, fd(1), c_pointer(1))
open(unit=10,file=trim(ezfio_filename)//'/work/four_idx_ik')
close(10,status='DELETE')
call munmap( (/ new_size /), 2, fd(2), c_pointer(2))
open(unit=10,file=trim(ezfio_filename)//'/work/four_idx_j')
close(10,status='DELETE')
call munmap( (/ new_size /), 8, fd(3), c_pointer(3))
open(unit=10,file=trim(ezfio_filename)//'/work/four_idx_value')
close(10,status='DELETE')
deallocate(l_pointer)
end

273
src/FourIdx/four_index_zmq.irp.f.todo Normal file
View File

@ -0,0 +1,273 @@
subroutine four_index_transform_zmq(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 f77_zmq
use map_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 :: l_start_block, l_end_block, l_block
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)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
call new_parallel_job(zmq_to_qp_run_socket,'four_idx')
integer*8 :: new_size
new_size = max(1024_8, 5_8 * map_a % n_elements )
integer :: npass
integer*8 :: tempspace
tempspace = (new_size * 14_8) / (1024_8 * 1024_8)
npass = min(l_end-l_start,1 + tempspace / 2048) ! 2 GiB of scratch space
l_block = (l_end-l_start)/npass
! Create tasks
! ============
character(len=64), allocatable :: task
do l_start_block = l_start, l_end, l_block
l_end_block = min(l_end, l_start_block+l_block-1)
write(task,'I10,X,I10') l_start_block, l_end_block
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task))
enddo
call zmq_set_running(zmq_to_qp_run_socket)
PROVIDE nproc
call omp_set_nested(.True.)
integer :: ithread
!$OMP PARALLEL NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()
if (ithread==0) then
call four_idx_collector(zmq_to_qp_run_socket,map_c)
else
!TODO : Put strings of map_a and matrix_b on server and broadcast
call four_index_transform_slave_inproc(map_a,map_c,matrix_B,LDB, &
i_start, j_start, k_start, l_start_block, &
i_end , j_end , k_end , l_end_block , &
a_start, b_start, c_start, d_start, &
a_end , b_end , c_end , d_end, 1 )
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'four_idx')
end
subroutine four_idx_slave_work(zmq_to_qp_run_socket, worker_id)
use f77_zmq
implicit none
integer(ZMQ_PTR),intent(in) :: zmq_to_qp_run_socket
integer,intent(in) :: worker_id
integer :: task_id
character*(512) :: msg
integer :: i_start, j_start, k_start, l_start_block
integer :: i_end , j_end , k_end , l_end_block
integer :: a_start, b_start, c_start, d_start
integer :: a_end , b_end , c_end , d_end
!TODO : get map_a and matrix_B from server
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg)
if(task_id == 0) exit
read (msg,*) LDB, &
i_start, j_start, k_start, l_start_block, &
i_end , j_end , k_end , l_end_block , &
a_start, b_start, c_start, d_start, &
a_end , b_end , c_end , d_end
call four_index_transform_slave(map_a,map_c,matrix_B,LDB, &
i_start, j_start, k_start, l_start_block, &
i_end , j_end , k_end , l_end_block , &
a_start, b_start, c_start, d_start, &
a_end , b_end , c_end , d_end, zmq_to_qp_run_socket, &
task_id)
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
enddo
end
BEGIN_PROVIDER [ integer, nthreads_four_idx ]
implicit none
BEGIN_DOC
! Number of threads for 4-index transformation
END_DOC
nthreads_four_idx = nproc
character*(32) :: env
call getenv('NTHREADS_FOUR_IDX',env)
if (trim(env) /= '') then
read(env,*) nthreads_four_idx
endif
call write_int(6,nthreads_davidson,'Number of threads for 4-index transformation')
END_PROVIDER
subroutine four_idx_collector(zmq_to_qp_run_socket,map_c)
use f77_zmq
use map_module
implicit none
type(map_type), intent(inout) :: map_c
integer :: more
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull
more = 1
zmq_socket_pull = new_zmq_pull_socket()
do while (more == 1)
call four_idx_pull_results(zmq_socket_pull, map_c, task_id)
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
enddo
call end_zmq_pull_socket(zmq_socket_pull)
end
subroutine four_idx_pull_results(zmq_socket_pull, map_c, task_id)
use f77_zmq
use map_module
implicit none
type(map_type), intent(inout) :: map_c
integer(ZMQ_PTR), intent(inout) :: zmq_socket_pull
integer, intent(out) :: task_id
integer :: rc, sze
integer*8 :: rc8
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
if(rc /= 4) stop "four_idx_pull_results failed to pull task_id"
rc = f77_zmq_recv( zmq_socket_pull, sze, 4, 0)
if(rc /= 4) stop "four_idx_pull_results failed to pull sze"
integer(key_kind), allocatable :: key(:)
real(integral_kind), allocatable :: value(:)
allocate(key(sze), value(sze))
rc8 = f77_zmq_recv8( zmq_socket_pull, key, key_kind*sze, 0)
if(rc8 /= key_kind*sze) stop "four_idx_pull_results failed to pull key"
rc8 = f77_zmq_recv8( zmq_socket_pull, value, integral_kind*sze, 0)
if(rc8 /= integral_kind*sze) stop "four_idx_pull_results failed to pull value"
! Activate if zmq_socket_pull is a REP
IRP_IF ZMQ_PUSH
IRP_ELSE
rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
if (rc /= 4) then
print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
stop 'error'
endif
IRP_ENDIF
call map_update(map_c, key, value, sze, 1.d-15) ! TODO : threshold
deallocate(key, value)
end
subroutine four_idx_push_results(zmq_socket_push, key, value, sze, task_id)
use f77_zmq
use map_module
implicit none
integer, intent(in) :: sze
integer(key_kind), intent(in) :: key(sze)
real(integral_kind), intent(in) :: value(sze)
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
integer, intent(in) :: task_id
integer :: rc, sze
integer*8 :: rc8
rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "four_idx_push_results failed to push task_id"
rc = f77_zmq_send( zmq_socket_push, sze, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "four_idx_push_results failed to push sze"
rc8 = f77_zmq_send8( zmq_socket_push, key, key_kind*sze, ZMQ_SNDMORE)
if(rc8 /= key_kind*sze) stop "four_idx_push_results failed to push key"
rc8 = f77_zmq_send8( zmq_socket_push, value, integral_kind*sze, 0)
if(rc8 /= integral_kind*sze) stop "four_idx_push_results failed to push value"
! Activate if zmq_socket_push is a REP
IRP_IF ZMQ_PUSH
IRP_ELSE
rc = f77_zmq_send( zmq_socket_push, 0, 4, 0)
if (rc /= 4) then
print *, irp_here, ' : f77_zmq_send (zmq_socket_push,...'
stop 'error'
endif
IRP_ENDIF
end

11
src/Integrals_Bielec/mo_bi_integrals.irp.f
View File

@ -118,11 +118,12 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
else else
! call add_integrals_to_map(full_ijkl_bitmask_4) ! call add_integrals_to_map(full_ijkl_bitmask_4)
call four_index_transform_sym(ao_integrals_map,mo_integrals_map, &
mo_coef, size(mo_coef,1), & call four_index_transform_block(ao_integrals_map,mo_integrals_map, &
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & mo_coef, size(mo_coef,1), &
1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num) 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
integer*8 :: get_mo_map_size, mo_map_size integer*8 :: get_mo_map_size, mo_map_size
mo_map_size = get_mo_map_size() mo_map_size = get_mo_map_size()