From 146e75b89a719b3a3996d6312af1d8081f4d48cd Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Dec 2017 19:10:53 +0100 Subject: [PATCH] More tasks in AO-MO transformation --- src/FourIdx/four_index_slave.irp.f | 2 +- src/FourIdx/four_index_zmq.irp.f | 2 +- src/Integrals_Bielec/mo_bi_integrals.irp.f | 5 +++++ 3 files changed, 7 insertions(+), 2 deletions(-) diff --git a/src/FourIdx/four_index_slave.irp.f b/src/FourIdx/four_index_slave.irp.f index f396b436..06604760 100644 --- a/src/FourIdx/four_index_slave.irp.f +++ b/src/FourIdx/four_index_slave.irp.f @@ -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)) diff --git a/src/FourIdx/four_index_zmq.irp.f b/src/FourIdx/four_index_zmq.irp.f index 72c478b7..1726a778 100644 --- a/src/FourIdx/four_index_zmq.irp.f +++ b/src/FourIdx/four_index_zmq.irp.f @@ -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 diff --git a/src/Integrals_Bielec/mo_bi_integrals.irp.f b/src/Integrals_Bielec/mo_bi_integrals.irp.f index 4459342a..3fa01292 100644 --- a/src/Integrals_Bielec/mo_bi_integrals.irp.f +++ b/src/Integrals_Bielec/mo_bi_integrals.irp.f @@ -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