From 278c961c0fa8f7f4c0ed068b95729ae0592d772d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 17 Nov 2016 23:28:37 +0100 Subject: [PATCH] Converge MRCC to 1.e-6 --- plugins/MP2/mp2.irp.f | 6 ++++++ plugins/MP2/mp2_wf.irp.f | 6 ++++++ plugins/MRCC_Utils/mrcc_utils.irp.f | 2 +- tests/bats/cassd.bats | 2 +- 4 files changed, 14 insertions(+), 2 deletions(-) diff --git a/plugins/MP2/mp2.irp.f b/plugins/MP2/mp2.irp.f index 3a049f7b..d4721c71 100644 --- a/plugins/MP2/mp2.irp.f +++ b/plugins/MP2/mp2.irp.f @@ -1,4 +1,10 @@ program mp2 + no_vvvv_integrals = .True. + SOFT_TOUCH no_vvvv_integrals + call run +end + +subroutine run implicit none double precision, allocatable :: pt2(:), norm_pert(:) double precision :: H_pert_diag, E_old diff --git a/plugins/MP2/mp2_wf.irp.f b/plugins/MP2/mp2_wf.irp.f index 5efbb9cd..e7419319 100644 --- a/plugins/MP2/mp2_wf.irp.f +++ b/plugins/MP2/mp2_wf.irp.f @@ -1,4 +1,10 @@ program mp2_wf + no_vvvv_integrals = .True. + SOFT_TOUCH no_vvvv_integrals + call run +end + +subroutine run implicit none BEGIN_DOC ! Save the MP2 wave function diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index f28ccf25..b1c68ef7 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -761,7 +761,7 @@ END_PROVIDER print *, "res ", k, res end if - if(res < 1d-9) exit + if(res < 1d-6) exit end do norm = 0.d0 diff --git a/tests/bats/cassd.bats b/tests/bats/cassd.bats index a1f1a736..f43ffaaa 100644 --- a/tests/bats/cassd.bats +++ b/tests/bats/cassd.bats @@ -13,7 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" qp_run cassd_zmq $INPUT energy="$(ezfio get cas_sd_zmq energy_pt2)" - eq $energy -76.2311177912495 2.E-5 + eq $energy -76.23109 2.E-5 ezfio set determinants n_det_max 2048 ezfio set determinants read_wf True