From 502e787323f1e2c195ed1b5d7dfd2f71461f8a8a Mon Sep 17 00:00:00 2001
From: Emmanuel Giner LCT <eginer@obelixdev.local>
Date: Thu, 24 Oct 2019 13:44:40 +0200
Subject: [PATCH] added general svd for new mo

---
 configure                             |  3 +++
 src/cipsi/pt2_stoch_routines.irp.f    | 14 ++++++++++++++
 src/determinants/density_matrix.irp.f | 12 ++++++++++++
 src/mo_basis/utils.irp.f              |  9 +++++++--
 4 files changed, 36 insertions(+), 2 deletions(-)

diff --git a/configure b/configure
index 21df1b71..b1f608d4 100755
--- a/configure
+++ b/configure
@@ -3,6 +3,9 @@
 # Quantum Package configuration script
 #
 
+unset CC
+unset CXX
+
 TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
 eval set -- "$TEMP"
 
diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f
index 7825d24c..412045e1 100644
--- a/src/cipsi/pt2_stoch_routines.irp.f
+++ b/src/cipsi/pt2_stoch_routines.irp.f
@@ -523,10 +523,24 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
       exit
     else
       call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2)
+      if(n_tasks > pt2_n_tasks_max)then
+       print*,'PB !!!'
+       print*,'If you see this, send an email to Anthony scemama with the following content'
+       print*,irp_here
+       print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max  
+       stop -1 
+      endif
       if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then
           stop 'PT2: Unable to delete tasks (send)'
       endif
       do i=1,n_tasks
+        if(index(i).gt.size(eI,2).or.index(i).lt.1)then
+         print*,'PB !!!'
+         print*,'If you see this, send an email to Anthony scemama with the following content'
+         print*,irp_here
+         print*,'i,index(i),size(ei,2) = ',i,index(i),size(ei,2)
+         stop -1 
+        endif
         eI(1:N_states, index(i)) += eI_task(1:N_states,i)
         vI(1:N_states, index(i)) += vI_task(1:N_states,i)
         nI(1:N_states, index(i)) += nI_task(1:N_states,i)
diff --git a/src/determinants/density_matrix.irp.f b/src/determinants/density_matrix.irp.f
index a930d70b..e69a1803 100644
--- a/src/determinants/density_matrix.irp.f
+++ b/src/determinants/density_matrix.irp.f
@@ -257,6 +257,18 @@ subroutine set_natural_mos
    double precision, allocatable  :: tmp(:,:)
 
    label = "Natural"
+    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)
+      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
 
diff --git a/src/mo_basis/utils.irp.f b/src/mo_basis/utils.irp.f
index 77dcf866..64ab3499 100644
--- a/src/mo_basis/utils.irp.f
+++ b/src/mo_basis/utils.irp.f
@@ -238,8 +238,13 @@ subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
 end
 
 
-subroutine general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,mo_coef_before,eig,mo_coef_new)
+subroutine mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,mo_coef_before,eig,mo_coef_new)
   implicit none
+  BEGIN_DOC
+! You enter with matrix in the MO basis defined with the mo_coef_before. 
+!
+! You SVD the matrix and set the eigenvectors as mo_coef_new ordered by increasing singular values 
+  END_DOC
   integer,intent(in)             :: lda,m,n
   double precision, intent(in)   :: matrix(lda,n),mo_coef_before(ao_num,m)
   double precision, intent(out)  :: eig(m),mo_coef_new(ao_num,m)
@@ -247,7 +252,7 @@ subroutine general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,mo
   integer :: i,j
   double precision :: accu
   double precision, allocatable  ::  mo_coef_tmp(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
-  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, Vt, A
 
   call write_time(6)
   if (m /= mo_num) then