From 9196d3064e15b5f3f8db0d2fd58258d9238b8e41 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 18 Dec 2017 11:26:38 +0100 Subject: [PATCH] Removed ZMQ in 4idx (temporary) --- src/Determinants/density_matrix.irp.f | 2 +- src/Integrals_Bielec/mo_bi_integrals.irp.f | 14 +++++++------- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index eef347e7..409f8420 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -368,7 +368,7 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ] END_DOC logical :: exists - state_average_weight = 0.d0 + state_average_weight = 1.d0 call ezfio_has_state_average_weight(exists) if (exists) then call ezfio_get_state_average_weight(state_average_weight) diff --git a/src/Integrals_Bielec/mo_bi_integrals.irp.f b/src/Integrals_Bielec/mo_bi_integrals.irp.f index 65594810..c39dba36 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, &