From 6fc08e610d70225320da647dac1c32e7791d66b7 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 21 Apr 2017 23:18:09 +0200 Subject: [PATCH] Forgot file --- plugins/Perturbation/var_pt2_ratio_provider.irp.f | 10 ++++++++++ 1 file changed, 10 insertions(+) create mode 100644 plugins/Perturbation/var_pt2_ratio_provider.irp.f diff --git a/plugins/Perturbation/var_pt2_ratio_provider.irp.f b/plugins/Perturbation/var_pt2_ratio_provider.irp.f new file mode 100644 index 00000000..43bcbf3e --- /dev/null +++ b/plugins/Perturbation/var_pt2_ratio_provider.irp.f @@ -0,0 +1,10 @@ +BEGIN_PROVIDER [ double precision, var_pt2_ratio ] + implicit none + BEGIN_DOC + ! The selection process stops when the energy ratio variational/(variational+PT2) + ! is equal to var_pt2_ratio + END_DOC + + var_pt2_ratio = correlation_energy_ratio_max +END_PROVIDER +