From 67902d437776d5caeb4f9292796baafaa9ca66fe Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 24 Apr 2023 01:36:49 +0200
Subject: [PATCH] Removed print_e_conv: should be replaced by python script

---
 src/tools/print_e_conv.irp.f | 80 ------------------------------------
 1 file changed, 80 deletions(-)
 delete mode 100644 src/tools/print_e_conv.irp.f

diff --git a/src/tools/print_e_conv.irp.f b/src/tools/print_e_conv.irp.f
deleted file mode 100644
index e358ebc1..00000000
--- a/src/tools/print_e_conv.irp.f
+++ /dev/null
@@ -1,80 +0,0 @@
-program print_e_conv
- implicit none
- BEGIN_DOC
-! program that prints in a human readable format the convergence of the CIPSI algorithm.
-!
-! for all istate, this program produces
-!
-! * a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det
-!
-! * for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
- END_DOC
-
-  provide ezfio_filename
-  call routine_e_conv
- end
-
-subroutine routine_e_conv
- implicit none
- BEGIN_DOC
-! routine called by :c:func:`print_e_conv`
- END_DOC
- integer :: N_iter_tmp
- integer :: i,istate
- character*(128) :: output
- integer :: i_unit_output,getUnitAndOpen
- character*(128) :: filename
-
- integer, allocatable :: n_det_tmp(:)
- call ezfio_get_iterations_N_iter(N_iter_tmp)
- print*,'N_iter_tmp = ',N_iter_tmp
- double precision, allocatable :: e(:,:),pt2(:,:)
- allocate(e(N_states, 100),pt2(N_states, 100),n_det_tmp(100))
- call ezfio_get_iterations_energy_iterations(e)
- call ezfio_get_iterations_pt2_iterations(pt2)
- call ezfio_get_iterations_n_det_iterations(n_det_tmp)
-
-
-  do istate = 1, N_states
-   if (istate.lt.10)then
-    write (filename, "(I1)")istate
-   else
-    write (filename, "(I2)")istate
-   endif
-   print*,filename
-   output=trim(ezfio_filename)//'.'//trim(filename)//'.conv'
-   output=trim(output)
-   print*,'output = ',trim(output)
-   i_unit_output = getUnitAndOpen(output,'w')
-   write(i_unit_output,*)'# N_det    E_var        E_var + PT2'
-   do i = 1, N_iter_tmp
-    write(i_unit_output,'(I9,X,3(F16.10,X))')n_det_tmp(i),e(istate,i),e(istate,i) + pt2(istate,i)
-   enddo
-  enddo
-
-  if(N_states.gt.1)then
-   double precision, allocatable :: deltae(:,:),deltae_pt2(:,:)
-   allocate(deltae(N_states,100),deltae_pt2(N_states,100))
-   do i = 1, N_iter_tmp
-    do istate = 1, N_states
-     deltae(istate,i) = e(istate,i) - e(1,i)
-     deltae_pt2(istate,i) = e(istate,i) + pt2(istate,i) - (e(1,i) + pt2(1,i))
-    enddo
-   enddo
-   do istate = 2, N_states
-     if (istate.lt.10)then
-      write (filename, "(I1)")istate
-     else
-      write (filename, "(I2)")istate
-     endif
-     output=trim(ezfio_filename)//'.'//trim(filename)//'.delta_e.conv'
-     print*,'output = ',trim(output)
-     i_unit_output = getUnitAndOpen(output,'w')
-     write(i_unit_output,*)'# N_det    Delta E_var   Delta (E_var + PT2)'
-     do i = 1, N_iter_tmp
-      write(i_unit_output,'(I9,X,100(F16.10,X))')n_det_tmp(i),deltae(istate,i),deltae_pt2(istate,i)
-     enddo
-   enddo
-  endif
-
-end