From 4342169da802673f16b746fa9481b2fa67b0a4f9 Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Thu, 22 Jul 2021 23:29:13 +0200
Subject: [PATCH] added no_ov_natorb

---
 etc/openmp.rc                         |  1 +
 src/determinants/density_matrix.irp.f | 43 +++++++++++++++++++++++----
 src/tools/save_natorb_no_ov_rot.irp.f | 25 ++++++++++++++++
 3 files changed, 63 insertions(+), 6 deletions(-)
 create mode 100644 etc/openmp.rc
 create mode 100644 src/tools/save_natorb_no_ov_rot.irp.f

diff --git a/etc/openmp.rc b/etc/openmp.rc
new file mode 100644
index 00000000..7f71c9b8
--- /dev/null
+++ b/etc/openmp.rc
@@ -0,0 +1 @@
+export OMP_NESTED=True
diff --git a/src/determinants/density_matrix.irp.f b/src/determinants/density_matrix.irp.f
index 7c4a7fec..c72dbc9e 100644
--- a/src/determinants/density_matrix.irp.f
+++ b/src/determinants/density_matrix.irp.f
@@ -262,17 +262,48 @@ subroutine set_natural_mos
      iorb = list_virt(i)
      do j = 1, n_core_inact_act_orb
       jorb = list_core_inact_act(j)
-      if(one_e_dm_mo(iorb,jorb).ne. 0.d0)then
-        print*,'AHAHAH'
-        print*,iorb,jorb,one_e_dm_mo(iorb,jorb)
-        stop
-      endif
      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
+   ! 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(:,:)
+   allocate(tmp(mo_num, mo_num))
+   label = "Natural"
+   tmp = one_e_dm_mo
+    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)
+      tmp(iorb, jorb) = 0.d0
+      tmp(jorb, iorb) = 0.d0
+     enddo
+    enddo
+   call mo_as_svd_vectors_of_mo_matrix_eig(tmp,size(tmp,1),mo_num,mo_num,mo_occ,label)
+   soft_touch mo_occ
+end
+
+subroutine save_natural_mos_no_ov_rot
+   implicit none
+   BEGIN_DOC
+   ! Save natural orbitals, obtained by diagonalization of the one-body density matrix in
+   ! the |MO| basis
+   END_DOC
+   call set_natorb_no_ov_rot
+   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 save_natural_mos
    implicit none
    BEGIN_DOC
diff --git a/src/tools/save_natorb_no_ov_rot.irp.f b/src/tools/save_natorb_no_ov_rot.irp.f
new file mode 100644
index 00000000..e5b69fbf
--- /dev/null
+++ b/src/tools/save_natorb_no_ov_rot.irp.f
@@ -0,0 +1,25 @@
+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_no_ov_rot
+  call save_ref_determinant
+  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
+