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quantum_package
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This commit is contained in:
Anthony Scemama 2017-10-16 18:09:10 +02:00
parent 0ea730e6f0
commit 2685cc15eb
1 changed files with 1 additions and 3 deletions
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4
src/FourIdx/four_index_block.irp.f
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@ -71,7 +71,7 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
integer*8 :: tempspace
tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
npass = min(l_end-l_start,1 + tempspace / 2048) ! 2 GiB of scratch space
npass = min(int(l_end-l_start,8),1_8 + tempspace / 2048_8) ! 2 GiB of scratch space
l_block = (l_end-l_start+1)/npass
ipass = 0
@ -268,7 +268,6 @@ subroutine four_index_transform_block(map_a,map_c,matrix_B,LDB, &
!$OMP CRITICAL
call map_update(map_c, key, value, idx,1.d-15)
! call map_append(map_c, key, value, idx)
!$OMP END CRITICAL
!WRITE OUTPUT
@ -294,7 +293,6 @@ 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