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More tasks in AO-MO transformation
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@ -69,7 +69,7 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
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integer :: npass, l_block
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integer :: npass, l_block
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tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
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tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
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npass = int(min(int(l_end-l_start,8),1_8 + tempspace / 2048_8),4) ! 2 GiB of scratch space
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npass = int(min(int(l_end-l_start,8),1_8 + tempspace / 1024_8),4) ! 1 GiB of scratch space
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l_block = (l_end-l_start+1)/npass
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l_block = (l_end-l_start+1)/npass
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allocate(a_array_ik(new_size/npass), a_array_j(new_size/npass), a_array_value(new_size/npass))
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allocate(a_array_ik(new_size/npass), a_array_j(new_size/npass), a_array_value(new_size/npass))
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@ -70,7 +70,7 @@ subroutine four_index_transform_zmq(map_a,map_c,matrix_B,LDB, &
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integer*8 :: tempspace
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integer*8 :: tempspace
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tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
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tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
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npass = int(min(int(l_end-l_start,8),1_8 + tempspace / 2048_8),4) ! 2 GiB of scratch space
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npass = int(min(int(l_end-l_start,8),1_8 + tempspace / 1024_8),4) ! 1 GiB of scratch space
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l_block = (l_end-l_start+1)/npass
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l_block = (l_end-l_start+1)/npass
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! Create tasks
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! Create tasks
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@ -39,6 +39,11 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
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PROVIDE ao_bielec_integrals_in_map
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PROVIDE ao_bielec_integrals_in_map
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endif
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endif
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print *, ''
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print *, 'AO -> MO integrals transformation'
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print *, '---------------------------------'
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print *, ''
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if(no_vvvv_integrals)then
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if(no_vvvv_integrals)then
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integer :: i,j,k,l
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integer :: i,j,k,l
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!!
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!!
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