From f93cfb8a6f86e1e81cef088f2f45028ac910c233 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 8 Dec 2017 16:17:54 +0100 Subject: [PATCH] Revert 4idx --- plugins/Properties/print_hcc.irp.f | 13 ++++++++++++- src/Integrals_Bielec/mo_bi_integrals.irp.f | 14 +++++++------- 2 files changed, 19 insertions(+), 8 deletions(-) diff --git a/plugins/Properties/print_hcc.irp.f b/plugins/Properties/print_hcc.irp.f index 45bca5e6..7f74f996 100644 --- a/plugins/Properties/print_hcc.irp.f +++ b/plugins/Properties/print_hcc.irp.f @@ -2,5 +2,16 @@ program print_hcc_main implicit none read_wf = .True. touch read_wf - call print_hcc +! call print_hcc + call routine end + + +subroutine routine + implicit none + integer :: i + do i = 1, mo_tot_num + write(*,'(1000(F16.10,X))')one_body_dm_mo_beta(i,:,1) + enddo +end + diff --git a/src/Integrals_Bielec/mo_bi_integrals.irp.f b/src/Integrals_Bielec/mo_bi_integrals.irp.f index 3fa01292..d7b0fa5b 100644 --- a/src/Integrals_Bielec/mo_bi_integrals.irp.f +++ b/src/Integrals_Bielec/mo_bi_integrals.irp.f @@ -124,16 +124,16 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ] else ! call add_integrals_to_map(full_ijkl_bitmask_4) - call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, & - mo_coef, size(mo_coef,1), & - 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & - 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) -! -! call four_index_transform_block(ao_integrals_map,mo_integrals_map, & +! call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, & ! mo_coef, size(mo_coef,1), & ! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & ! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) -! + + call four_index_transform_block(ao_integrals_map,mo_integrals_map, & + mo_coef, size(mo_coef,1), & + 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & + 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) + ! call four_index_transform(ao_integrals_map,mo_integrals_map, & ! mo_coef, size(mo_coef,1), & ! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &