From 33f070ab0413abf462d232ca0fd075b51a31af8e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 24 Jun 2019 15:37:09 +0200 Subject: [PATCH] CAS-CI works --- src/casscf/EZFIO.cfg | 13 +++++++++++++ src/casscf/save_energy.irp.f | 9 +++++++++ 2 files changed, 22 insertions(+) create mode 100644 src/casscf/EZFIO.cfg create mode 100644 src/casscf/save_energy.irp.f diff --git a/src/casscf/EZFIO.cfg b/src/casscf/EZFIO.cfg new file mode 100644 index 00000000..d5526673 --- /dev/null +++ b/src/casscf/EZFIO.cfg @@ -0,0 +1,13 @@ +[energy] +type: double precision +doc: Calculated Selected |FCI| energy +interface: ezfio +size: (determinants.n_states) + +[energy_pt2] +type: double precision +doc: Calculated |FCI| energy + |PT2| +interface: ezfio +size: (determinants.n_states) + + diff --git a/src/casscf/save_energy.irp.f b/src/casscf/save_energy.irp.f new file mode 100644 index 00000000..8729c5af --- /dev/null +++ b/src/casscf/save_energy.irp.f @@ -0,0 +1,9 @@ +subroutine save_energy(E,pt2) + implicit none + BEGIN_DOC +! Saves the energy in |EZFIO|. + END_DOC + double precision, intent(in) :: E(N_states), pt2(N_states) + call ezfio_set_casscf_energy(E(1:N_states)) + call ezfio_set_casscf_energy_pt2(E(1:N_states)+pt2(1:N_states)) +end