From cbb8d4aa6dce42fe8c41d9f9f85596b3c0b4e144 Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Mon, 13 Sep 2021 14:38:00 +0200
Subject: [PATCH] added the possibility to have a pure active space interaction

---
 src/basis_correction/print_routine.irp.f |  2 +-
 src/mu_of_r/EZFIO.cfg                    |  2 +-
 src/mu_of_r/basis_def.irp.f              | 18 ++++++++++++++----
 src/mu_of_r/mu_of_r_conditions.irp.f     |  2 +-
 4 files changed, 17 insertions(+), 7 deletions(-)

diff --git a/src/basis_correction/print_routine.irp.f b/src/basis_correction/print_routine.irp.f
index 05fbbf60..67c5c6c2 100644
--- a/src/basis_correction/print_routine.irp.f
+++ b/src/basis_correction/print_routine.irp.f
@@ -38,7 +38,7 @@ subroutine print_basis_correction
     write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD PBE-UEG       , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
    enddo
 
-  else if(mu_of_r_potential.EQ."cas_ful")then
+  else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
    print*, ''
    print*,'Using a CAS-like two-body density to define mu(r)'
    print*,'This assumes that the CAS is a qualitative representation of the wave function ' 
diff --git a/src/mu_of_r/EZFIO.cfg b/src/mu_of_r/EZFIO.cfg
index 5677b3ab..c774ec82 100644
--- a/src/mu_of_r/EZFIO.cfg
+++ b/src/mu_of_r/EZFIO.cfg
@@ -6,7 +6,7 @@ size: (becke_numerical_grid.n_points_final_grid,determinants.n_states)
 
 [mu_of_r_potential]
 type: character*(32)
-doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated]
+doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated | pure_act]
 interface: ezfio, provider, ocaml
 default: hf
 
diff --git a/src/mu_of_r/basis_def.irp.f b/src/mu_of_r/basis_def.irp.f
index 4da27cb0..fff9f581 100644
--- a/src/mu_of_r/basis_def.irp.f
+++ b/src/mu_of_r/basis_def.irp.f
@@ -76,7 +76,11 @@ BEGIN_PROVIDER [integer, n_basis_orb]
  !
  ! It corresponds to all MOs except those defined as "deleted" 
  END_DOC
- n_basis_orb = n_all_but_del_orb
+ if(mu_of_r_potential == "pure_act")then
+  n_basis_orb = n_act_orb
+ else
+  n_basis_orb = n_all_but_del_orb
+ endif
 END_PROVIDER 
 
 BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)]
@@ -89,9 +93,15 @@ BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)]
  ! It corresponds to all MOs except those defined as "deleted" 
  END_DOC
  integer :: i
- do i = 1, n_all_but_del_orb
-   list_basis(i) = list_all_but_del_orb(i)
- enddo
+ if(mu_of_r_potential == "pure_act")then
+  do i = 1, n_act_orb
+   list_basis(i) = list_act(i)
+  enddo
+ else
+  do i = 1, n_all_but_del_orb
+    list_basis(i) = list_all_but_del_orb(i)
+  enddo
+ endif
 END_PROVIDER 
 
 BEGIN_PROVIDER [double precision, basis_mos_in_r_array, (n_basis_orb,n_points_final_grid)]
diff --git a/src/mu_of_r/mu_of_r_conditions.irp.f b/src/mu_of_r/mu_of_r_conditions.irp.f
index 148c65b3..5c41acdc 100644
--- a/src/mu_of_r/mu_of_r_conditions.irp.f
+++ b/src/mu_of_r/mu_of_r_conditions.irp.f
@@ -26,7 +26,7 @@
   do ipoint = 1, n_points_final_grid
    if(mu_of_r_potential.EQ."hf")then
     mu_of_r_prov(ipoint,istate) =  mu_of_r_hf(ipoint)
-   else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
+   else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
     mu_of_r_prov(ipoint,istate) =  mu_of_r_psi_cas(ipoint,istate)
    else 
     print*,'you requested the following mu_of_r_potential'