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More tasks in AO-MO transformation

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This commit is contained in:
Anthony Scemama 2017-12-05 19:10:53 +01:00
parent d98805b3e5
commit 146e75b89a
3 changed files with 7 additions and 2 deletions
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2
src/FourIdx/four_index_slave.irp.f
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@ -69,7 +69,7 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
integer :: npass, l_block
tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
npass = int(min(int(l_end-l_start,8),1_8 + tempspace / 2048_8),4) ! 2 GiB of scratch space
npass = int(min(int(l_end-l_start,8),1_8 + tempspace / 1024_8),4) ! 1 GiB of scratch space
l_block = (l_end-l_start+1)/npass
allocate(a_array_ik(new_size/npass), a_array_j(new_size/npass), a_array_value(new_size/npass))

2
src/FourIdx/four_index_zmq.irp.f
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@ -70,7 +70,7 @@ subroutine four_index_transform_zmq(map_a,map_c,matrix_B,LDB, &
integer*8 :: tempspace
tempspace = (new_size * 16_8) / (1024_8 * 1024_8)
npass = int(min(int(l_end-l_start,8),1_8 + tempspace / 2048_8),4) ! 2 GiB of scratch space
npass = int(min(int(l_end-l_start,8),1_8 + tempspace / 1024_8),4) ! 1 GiB of scratch space
l_block = (l_end-l_start+1)/npass
! Create tasks

5
src/Integrals_Bielec/mo_bi_integrals.irp.f
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@ -38,6 +38,11 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
else
PROVIDE ao_bielec_integrals_in_map
endif
print *, ''
print *, 'AO -> MO integrals transformation'
print *, '---------------------------------'
print *, ''
if(no_vvvv_integrals)then
integer :: i,j,k,l