diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 79e8dd32..62cc82cc 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -22,12 +22,12 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ] i_pert_count += 1 lambda_mrcc(k,i) = 0.d0 endif - double precision, parameter :: x = 2.d0 - if (lambda_mrcc(k,i) > x) then - lambda_mrcc(k,i) = x - else if (lambda_mrcc(k,i) < -x) then - lambda_mrcc(k,i) = -x - endif +! double precision, parameter :: x = 2.d0 +! if (lambda_mrcc(k,i) > x) then +! lambda_mrcc(k,i) = x +! else if (lambda_mrcc(k,i) < -x) then +! lambda_mrcc(k,i) = -x +! endif enddo enddo diff --git a/tests/bats/qp.bats b/tests/bats/qp.bats index 1be43412..17e2d859 100644 --- a/tests/bats/qp.bats +++ b/tests/bats/qp.bats @@ -53,7 +53,7 @@ function test_exe() { } function run_HF() { - thresh=1.e-8 + thresh=1.e-7 test_exe SCF || skip ezfio set_file $1 ezfio set hartree_fock thresh_scf 1.e-10 @@ -155,7 +155,7 @@ function run_all_1h_1p() { ezfio set determinants read_wf True qp_run mrcc_cassd $INPUT energy="$(ezfio get mrcc_cassd energy)" - eq $energy -76.2289109271715 1.E-3 + eq $energy -76.2288641014933E+02 1.e-4 } @@ -166,7 +166,7 @@ function run_all_1h_1p() { } @test "SCF H2O VDZ pseudo" { - run_HF h2o_pseudo.ezfio -0.169483703904991E+02 + run_HF h2o_pseudo.ezfio -16.9483705 } @test "FCI H2O VDZ pseudo" {