From 8c521906488177db9dd3695cb49e08aadbd98e31 Mon Sep 17 00:00:00 2001
From: FiletoRodriguez <fileto.rodriguez@gmail.com>
Date: Tue, 30 Nov 2021 15:35:19 +0100
Subject: [PATCH] added src/tools/save_natorb_no_ref.irp.f

---
 src/determinants/density_matrix.irp.f | 38 +++++++++++++++++++++++++++
 src/tools/save_natorb_no_ref.irp.f    | 24 +++++++++++++++++
 2 files changed, 62 insertions(+)
 create mode 100644 src/tools/save_natorb_no_ref.irp.f

diff --git a/src/determinants/density_matrix.irp.f b/src/determinants/density_matrix.irp.f
index 6a474662..fa4b3328 100644
--- a/src/determinants/density_matrix.irp.f
+++ b/src/determinants/density_matrix.irp.f
@@ -268,6 +268,44 @@ subroutine set_natural_mos
    soft_touch mo_occ
 end
 
+
+subroutine save_natural_mos_canon_label
+   implicit none
+   BEGIN_DOC
+   ! Save natural orbitals, obtained by diagonalization of the one-body density matrix in
+   ! the |MO| basis
+   END_DOC
+   call set_natural_mos_canon_label
+   call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
+   call orthonormalize_mos
+   call save_mos
+end
+
+subroutine set_natural_mos_canon_label
+   implicit none
+   BEGIN_DOC
+   ! Set natural orbitals, obtained by diagonalization of the one-body density matrix
+   ! in the |MO| basis
+   END_DOC
+   character*(64)                 :: label
+   double precision, allocatable  :: tmp(:,:)
+
+   label = "Canonical"
+    integer :: i,j,iorb,jorb
+    do i = 1, n_virt_orb
+     iorb = list_virt(i)
+     do j = 1, n_core_inact_act_orb
+      jorb = list_core_inact_act(j)
+     enddo
+    enddo
+   call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
+   soft_touch mo_occ
+end
+
+
+
+
+
 subroutine set_natorb_no_ov_rot
    implicit none
    BEGIN_DOC
diff --git a/src/tools/save_natorb_no_ref.irp.f b/src/tools/save_natorb_no_ref.irp.f
new file mode 100644
index 00000000..9d253fa0
--- /dev/null
+++ b/src/tools/save_natorb_no_ref.irp.f
@@ -0,0 +1,24 @@
+program save_natorb
+  implicit none
+  BEGIN_DOC
+! Save natural |MOs| into the |EZFIO|.
+!
+! This program reads the wave function stored in the |EZFIO| directory,
+! extracts the corresponding natural orbitals and setd them as the new
+! |MOs|.
+!
+! If this is a multi-state calculation, the density matrix that produces
+! the natural orbitals is obtained from an average of the density
+! matrices of each state with the corresponding
+! :option:`determinants state_average_weight`
+  END_DOC
+  read_wf = .True.
+  touch read_wf
+  call save_natural_mos_canon_label
+  call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('None')
+  call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None')
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
+end
+