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Fixed four_index

This commit is contained in:
Anthony Scemama 2017-10-16 17:55:00 +02:00
parent c09713b4b4
commit 0ea730e6f0
1 changed files with 16 additions and 2 deletions
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18
src/FourIdx/four_index_block.irp.f
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@ -72,8 +72,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
npass = min(l_end-l_start,1 + tempspace / 2048) ! 2 GiB of scratch space
npass = 1
l_block = (l_end-l_start)/npass
l_block = (l_end-l_start+1)/npass
ipass = 0
do l_start_block = l_start, l_end, l_block
@ -244,6 +243,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
do b=b_start,d
do c=c_start,c_end
do a=a_start,min(b,c)
if (a==b) cycle
if (dabs(U(a,c,b)) < 1.d-15) then
cycle
endif
@ -254,8 +254,21 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
enddo
enddo
do b=b_start,d
a=b
do c=c_start,d
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
!$OMP CRITICAL
call map_update(map_c, key, value, idx,1.d-15)
! call map_append(map_c, key, value, idx)
!$OMP END CRITICAL
!WRITE OUTPUT
@ -281,6 +294,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
deallocate(key,value,V,T)
!$OMP END PARALLEL
call map_merge(map_c)
! call map_sort(map_c)
deallocate(l_pointer)
enddo