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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-19 04:22:36 +01:00

More tasks in AO-MO transformation

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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@ -69,7 +69,7 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
integer :: npass, l_block integer :: npass, l_block
tempspace = (new_size * 16_8) / (1024_8 * 1024_8) 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 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)) 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, &
integer*8 :: tempspace integer*8 :: tempspace
tempspace = (new_size * 16_8) / (1024_8 * 1024_8) 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 l_block = (l_end-l_start+1)/npass
! Create tasks ! Create tasks

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@ -39,6 +39,11 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
PROVIDE ao_bielec_integrals_in_map PROVIDE ao_bielec_integrals_in_map
endif endif
print *, ''
print *, 'AO -> MO integrals transformation'
print *, '---------------------------------'
print *, ''
if(no_vvvv_integrals)then if(no_vvvv_integrals)then
integer :: i,j,k,l integer :: i,j,k,l
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!!