From f7181971aa42d92137db2734899722e79c3906e5 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 28 Jul 2021 17:51:28 +0200
Subject: [PATCH] Fixed wrong plugin location

---
 plugins/local/dmc_dress/EZFIO.cfg             |  6 -----
 plugins/local/dmc_dress/NEED                  |  3 ---
 plugins/local/dmc_dress/dmc_dress.irp.f       | 19 ---------------
 plugins/local/dmc_dress/dressing_vector.irp.f | 24 -------------------
 src/cipsi/NEED                                |  1 -
 src/davidson_dressed/diagonalize_ci.irp.f     |  7 ++++--
 src/fci/NEED                                  |  1 +
 7 files changed, 6 insertions(+), 55 deletions(-)
 delete mode 100644 plugins/local/dmc_dress/EZFIO.cfg
 delete mode 100644 plugins/local/dmc_dress/NEED
 delete mode 100644 plugins/local/dmc_dress/dmc_dress.irp.f
 delete mode 100644 plugins/local/dmc_dress/dressing_vector.irp.f

diff --git a/plugins/local/dmc_dress/EZFIO.cfg b/plugins/local/dmc_dress/EZFIO.cfg
deleted file mode 100644
index 88bc4ff3..00000000
--- a/plugins/local/dmc_dress/EZFIO.cfg
+++ /dev/null
@@ -1,6 +0,0 @@
-[dmc_delta_h]
-type: double precision
-doc: Dressing matrix obtained from DMC
-size: (determinants.n_det)
-interface: ezfio, provider
-
diff --git a/plugins/local/dmc_dress/NEED b/plugins/local/dmc_dress/NEED
deleted file mode 100644
index 657d6cfd..00000000
--- a/plugins/local/dmc_dress/NEED
+++ /dev/null
@@ -1,3 +0,0 @@
-selectors_full
-generators_full
-davidson_dressed
diff --git a/plugins/local/dmc_dress/dmc_dress.irp.f b/plugins/local/dmc_dress/dmc_dress.irp.f
deleted file mode 100644
index f79b98bf..00000000
--- a/plugins/local/dmc_dress/dmc_dress.irp.f
+++ /dev/null
@@ -1,19 +0,0 @@
-program diagonalize_h
- implicit none
- BEGIN_DOC
-! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
-! dressing vector stored in :option:`dmc_dressing dmc_delta_h`
-!
- END_DOC
- read_wf = .True.
- touch read_wf
- call routine
- call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
-end
-
-subroutine routine
- implicit none
- psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1)
- print*,'N_det = ',N_det
- SOFT_TOUCH psi_coef
-end
diff --git a/plugins/local/dmc_dress/dressing_vector.irp.f b/plugins/local/dmc_dress/dressing_vector.irp.f
deleted file mode 100644
index 9f799967..00000000
--- a/plugins/local/dmc_dress/dressing_vector.irp.f
+++ /dev/null
@@ -1,24 +0,0 @@
- BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
-&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
- implicit none
- BEGIN_DOC
- ! \Delta_{state-specific}. \Psi
- END_DOC
-
- integer :: i,ii,k,j, l
- double precision :: f, tmp
- double precision, external :: u_dot_v
- logical, external :: detEq
-
- dressing_column_h(:,:) = 0.d0
- dressing_column_s(:,:) = 0.d0
-
- l = dressed_column_idx(1)
- do j = 1, n_det
-   dressing_column_h(j,1) = 0.5d0*dmc_delta_h(j)
-   dressing_column_h(l,1) -= 0.5d0 * psi_coef(j,1) * dmc_delta_h(j) /psi_coef(l,1)
- enddo
-END_PROVIDER
-
-
-
diff --git a/src/cipsi/NEED b/src/cipsi/NEED
index 6c14b4b6..bfbc559a 100644
--- a/src/cipsi/NEED
+++ b/src/cipsi/NEED
@@ -1,7 +1,6 @@
 perturbation
 zmq
 mpi
-davidson_undressed
 iterations
 two_body_rdm
 csf
diff --git a/src/davidson_dressed/diagonalize_ci.irp.f b/src/davidson_dressed/diagonalize_ci.irp.f
index e89c1730..7619532a 100644
--- a/src/davidson_dressed/diagonalize_ci.irp.f
+++ b/src/davidson_dressed/diagonalize_ci.irp.f
@@ -60,9 +60,11 @@ END_PROVIDER
         CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
       enddo
     enddo
+    logical :: converged
+    converged = .False.
     call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
         size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
-        N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1)
+        N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
 
   else if (diag_algorithm == "Lapack") then
 
@@ -156,7 +158,8 @@ subroutine diagonalize_CI_dressed
 !  eigenstates of the CI matrix
   END_DOC
   integer :: i,j
-  PROVIDE delta_ij
+!  PROVIDE delta_ij
+  PROVIDE dressing_column_h 
   do j=1,N_states
     do i=1,N_det
       psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
diff --git a/src/fci/NEED b/src/fci/NEED
index f096d7ef..a952e6eb 100644
--- a/src/fci/NEED
+++ b/src/fci/NEED
@@ -1,3 +1,4 @@
 cipsi
+davidson_undressed
 selectors_full
 generators_full