trying to debug some psi_det_generators stuffs in fci_tc_bi

src/cipsi_tc_bi_ortho/selection.irp.f

@@ -464,15 +464,15 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
 
       do i = 1, fullinteresting(0)
         do k = 1, N_int
-          fullminilist(k,1,i) = psi_det_sorted_tc(k,1,fullinteresting(i))
+          fullminilist(k,1,i) = psi_selectors(k,1,fullinteresting(i))
-          fullminilist(k,2,i) = psi_det_sorted_tc(k,2,fullinteresting(i))
+          fullminilist(k,2,i) = psi_selectors(k,2,fullinteresting(i))
         enddo
       enddo
 
       do i = 1, interesting(0)
         do k = 1, N_int
-          minilist(k,1,i) = psi_det_sorted_tc(k,1,interesting(i))
+          minilist(k,1,i) = psi_selectors(k,1,interesting(i))
-          minilist(k,2,i) = psi_det_sorted_tc(k,2,interesting(i))
+          minilist(k,2,i) = psi_selectors(k,2,interesting(i))
         enddo
       enddo
 
@@ -628,7 +628,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
     negMask(i,2) = not(mask(i,2))
   end do
 
+  print*,'in selection '
   do i = 1, N_sel
+!    call debug_det(det(1,1,i),N_int)
+!    print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
     if(interesting(i) < 0) then
       stop 'prefetch interesting(i) and det(i)'
     endif

src/fci_tc_bi/generators.irp.f

@@ -31,6 +31,14 @@ END_PROVIDER
  END_DOC
  psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted_tc(1:N_int,1:2,1:N_det)
  psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted_tc(1:N_det,1:N_states)
+ integer :: i
+! print*,'generators '
+ do i = 1, N_det
+      if(N_det.ne.1)then
+      print*,'writing generators'
+      write(33,*) psi_det_generators(1,1,i), psi_det_generators(1,2,i)
+      endif
+ enddo
 
 END_PROVIDER
 

src/fci_tc_bi/selectors.irp.f

@@ -43,15 +43,27 @@ END_PROVIDER
     do k=1,N_int
       psi_selectors(k,1,i) = psi_det_sorted_tc(k,1,i)
       psi_selectors(k,2,i) = psi_det_sorted_tc(k,2,i)
+!      psi_selectors(k,2,i) = psi_det(k,2,i)
+!      psi_selectors(k,2,i) = psi_det(k,2,i)
     enddo
   enddo
+ print*,'selectors '
   do k=1,N_states
     do i=1,N_det_selectors
       psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
+!      psi_selectors_coef_tc(i,1,k) = psi_l_coef_bi_ortho(i,k)
+!      psi_selectors_coef_tc(i,2,k) = psi_r_coef_bi_ortho(i,k)
       psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
       psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
+!      call debug_det(psi_selectors(1,1,i),N_int)
+      if(N_det.ne.1)then
+       print*,'writing selectors'
+       write(34,*)psi_selectors(1,1,i),psi_selectors(1,2,i)
+       write(40,'(F10.7)')dabs(psi_selectors_coef_tc(i,1,1) * psi_selectors_coef_tc(i,2,1))
+      endif
 !      psi_selectors_coef_tc(i,1,k) = 1.d0
 !      psi_selectors_coef_tc(i,2,k) = 1.d0
+       
     enddo
   enddo
 
@@ -71,6 +83,9 @@ END_PROVIDER
       psi_selectors_coef_transp_tc(k,1,i) = psi_selectors_coef_tc(i,1,k)
       psi_selectors_coef_transp_tc(k,2,i) = psi_selectors_coef_tc(i,2,k)
     enddo
+    if(N_det.ne.1)then
+    write(41,'(F10.7)')dabs(psi_selectors_coef_transp_tc(1,1,i)*psi_selectors_coef_transp_tc(1,2,i))
+    endif
   enddo
 END_PROVIDER
 

src/tc_bi_ortho/psi_det_tc_sorted.irp.f

@@ -34,13 +34,19 @@ END_PROVIDER
    END_DOC
    integer                        :: i,j,k
    integer, allocatable           :: iorder(:)
+   print *, 'providing psi_det_sorted_tc'
    allocate ( iorder(N_det) )
+   print*,'before '
    do i=1,N_det
      psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i)
      iorder(i) = i
+     print*,i,iorder(i),psi_average_norm_contrib_sorted_tc(i)
    enddo
-!   call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
+   call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
+   print*,'after '
    do i=1,N_det
+!     iorder(i) = i
+     print*,i,iorder(i),psi_average_norm_contrib_sorted_tc(i)
      do j=1,N_int
        psi_det_sorted_tc(j,1,i) = psi_det(j,1,iorder(i))
        psi_det_sorted_tc(j,2,i) = psi_det(j,2,iorder(i))
@@ -67,6 +73,23 @@ END_PROVIDER
    psi_det_sorted_tc_order(N_det+1:psi_det_size) = 0
 
    deallocate(iorder)
+  logical :: pouet
+ pouet  = .true.
+ do i = 1, N_det
+  if(psi_average_norm_contrib_sorted_tc(i) == 0.d0)then
+   pouet = .False.
+   exit
+  endif
+ enddo
+ 
+ if(pouet.and.N_det.ne.1)then
+ print*,'writing sorted'
+ do i = 1, N_det
+!   call debug_det(psi_det_sorted_tc(1,1,i),N_int)
+   print*,i,psi_average_norm_contrib_sorted_tc(i)
+   write(35,*)psi_det_sorted_tc(1,1,i),psi_det_sorted_tc(1,2,i)
+ enddo
+ endif
 
 END_PROVIDER
 
@@ -84,6 +107,21 @@ END_PROVIDER
     psi_r_coef_sorted_bi_ortho(i,1) = psi_r_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
     psi_l_coef_sorted_bi_ortho(i,1) = psi_l_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
    enddo
+   logical :: pouet
+   pouet  = .true.
+   do i = 1, N_det
+    if(psi_l_coef_sorted_bi_ortho(i,1) == 0.d0)then
+     pouet = .False.
+     exit
+    endif
+   enddo
+   if(pouet.and.N_det.ne.1)then
+   print*,'psi_r_coef_sorted_bi_ortho'
+    do i = 1, N_det
+     print*,psi_r_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
+     write(42,'(F10.7)')dabs(psi_r_coef_sorted_bi_ortho(i,1)*psi_l_coef_sorted_bi_ortho(i,1))
+    enddo
+   endif
 
 END_PROVIDER
 

src/tc_bi_ortho/tc_h_eigvectors.irp.f

@@ -133,7 +133,10 @@
   call bi_normalize(leigvec_tc_bi_orth,reigvec_tc_bi_orth,size(reigvec_tc_bi_orth,1),N_det,N_states)
    print*,'leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) = ',leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1)
    norm_ground_left_right_bi_orth = 0.d0
+   print*,'after diago'
    do j = 1, N_det
+    call debug_det(psi_det(1,1,j),N_int)
+    print*,j,dabs(leigvec_tc_bi_orth(j,1) * reigvec_tc_bi_orth(j,1))
     norm_ground_left_right_bi_orth += leigvec_tc_bi_orth(j,1) * reigvec_tc_bi_orth(j,1)
    enddo
    print*,'norm l/r = ',norm_ground_left_right_bi_orth