From 0ffc173b0b9c3d9add24c6f683c09d62f359f5f2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 25 Jan 2021 10:21:25 +0100 Subject: [PATCH] Fixed 2rdm compilation --- docs/source/users_guide/quickstart.rst | 6 ++++++ src/two_body_rdm/example.irp.f | 3 --- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/docs/source/users_guide/quickstart.rst b/docs/source/users_guide/quickstart.rst index f0620c5a..e55adcb7 100644 --- a/docs/source/users_guide/quickstart.rst +++ b/docs/source/users_guide/quickstart.rst @@ -128,6 +128,12 @@ and the atomic basis set: ao_two_e_erf_ints density_for_dft electrons mo_two_e_ints scf_utils ao_two_e_ints determinants ezfio nuclei work +If you need to run using an already existing EZFIO database, use + +.. code:: bash + + qp set_file hcn + Run a Hartree-Fock calculation ------------------------------ diff --git a/src/two_body_rdm/example.irp.f b/src/two_body_rdm/example.irp.f index c85e560a..e9cbd1a2 100644 --- a/src/two_body_rdm/example.irp.f +++ b/src/two_body_rdm/example.irp.f @@ -285,6 +285,3 @@ subroutine routine_full_mos end -program test - call routine_active_only -end