From 970f846a4d4615d7cb73853f9c8b7d2b1e2802c9 Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Thu, 7 Jan 2021 14:20:11 +0100
Subject: [PATCH] changed the read/write two_rdm

---
 src/two_body_rdm/act_2_rdm.irp.f  | 24 ++++++++++++++++--------
 src/two_body_rdm/io_two_rdm.irp.f | 29 +++++++++++++++++++++++++++++
 2 files changed, 45 insertions(+), 8 deletions(-)
 create mode 100644 src/two_body_rdm/io_two_rdm.irp.f

diff --git a/src/two_body_rdm/act_2_rdm.irp.f b/src/two_body_rdm/act_2_rdm.irp.f
index e3265572..41b28aea 100644
--- a/src/two_body_rdm/act_2_rdm.irp.f
+++ b/src/two_body_rdm/act_2_rdm.irp.f
@@ -22,6 +22,8 @@
  END_DOC 
  integer :: ispin
  double precision :: wall_1, wall_2
+ character*(128) :: name_file 
+ name_file = 'act_2_rdm_ab_mo'
  ! condition for alpha/beta spin
  print*,''
  print*,'Providing act_2_rdm_ab_mo '
@@ -31,13 +33,13 @@
  call wall_time(wall_1)
  if(read_two_body_rdm_ab)then
   print*,'Reading act_2_rdm_ab_mo from disk ...'
-  call ezfio_get_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
+  call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_ab_mo,name_file)
  else 
   call orb_range_2_rdm_openmp(act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
  endif
  if(write_two_body_rdm_ab)then
   print*,'Writing act_2_rdm_ab_mo on disk ...'
-  call ezfio_set_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
+  call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_ab_mo,name_file)
   call ezfio_set_two_body_rdm_io_two_body_rdm_ab("Read")
  endif
  call wall_time(wall_2)
@@ -63,18 +65,20 @@
  ! condition for alpha/beta spin
  print*,''
  print*,'Providing act_2_rdm_aa_mo '
+ character*(128) :: name_file 
+ name_file = 'act_2_rdm_aa_mo'
  ispin = 1 
  act_2_rdm_aa_mo = 0.d0
  call wall_time(wall_1)
  if(read_two_body_rdm_aa)then
   print*,'Reading act_2_rdm_aa_mo from disk ...'
-  call ezfio_get_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
+  call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_aa_mo,name_file)
  else 
   call orb_range_2_rdm_openmp(act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
  endif
  if(write_two_body_rdm_aa)then
   print*,'Writing act_2_rdm_aa_mo on disk ...'
-  call ezfio_set_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
+  call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_aa_mo,name_file)
   call ezfio_set_two_body_rdm_io_two_body_rdm_aa("Read")
  endif
 
@@ -101,18 +105,20 @@
  ! condition for beta/beta spin
  print*,''
  print*,'Providing act_2_rdm_bb_mo '
+ character*(128) :: name_file 
+ name_file = 'act_2_rdm_bb_mo'
  ispin = 2 
  act_2_rdm_bb_mo = 0.d0
  call wall_time(wall_1)
  if(read_two_body_rdm_bb)then
   print*,'Reading act_2_rdm_bb_mo from disk ...'
-  call ezfio_get_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
+  call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_bb_mo,name_file)
  else 
   call orb_range_2_rdm_openmp(act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
  endif
  if(write_two_body_rdm_bb)then
   print*,'Writing act_2_rdm_bb_mo on disk ...'
-  call ezfio_set_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
+  call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_bb_mo,name_file)
   call ezfio_set_two_body_rdm_io_two_body_rdm_bb("Read")
  endif
 
@@ -138,18 +144,20 @@
  ! condition for beta/beta spin
  print*,''
  print*,'Providing act_2_rdm_spin_trace_mo '
+ character*(128) :: name_file 
+ name_file = 'act_2_rdm_spin_trace_mo'
  ispin = 4 
  act_2_rdm_spin_trace_mo = 0.d0
  call wall_time(wall_1)
  if(read_two_body_rdm_spin_trace)then
   print*,'Reading act_2_rdm_spin_trace_mo from disk ...'
-  call ezfio_get_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
+  call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_spin_trace_mo,name_file)
  else 
   call orb_range_2_rdm_openmp(act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
  endif
  if(write_two_body_rdm_spin_trace)then
   print*,'Writing act_2_rdm_spin_trace_mo on disk ...'
-  call ezfio_set_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
+  call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_spin_trace_mo,name_file)
   call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read")
  endif
 
diff --git a/src/two_body_rdm/io_two_rdm.irp.f b/src/two_body_rdm/io_two_rdm.irp.f
new file mode 100644
index 00000000..f7008ca9
--- /dev/null
+++ b/src/two_body_rdm/io_two_rdm.irp.f
@@ -0,0 +1,29 @@
+subroutine write_array_two_rdm(n_orb,nstates,array_tmp,name_file)
+ implicit none
+ integer, intent(in) :: n_orb,nstates
+ character*(128),  intent(in) :: name_file 
+ double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb,n_orb,nstates)
+
+ character*(128)                :: output
+ integer                        :: i_unit_output,getUnitAndOpen
+ PROVIDE ezfio_filename                                                                                                  
+ output=trim(ezfio_filename)//'/work/'//trim(name_file)
+ i_unit_output = getUnitAndOpen(output,'W')
+ write(i_unit_output)array_tmp
+ close(unit=i_unit_output)
+end
+
+subroutine read_array_two_rdm(n_orb,nstates,array_tmp,name_file)
+ implicit none
+ character*(128)                :: output
+ integer                        :: i_unit_output,getUnitAndOpen
+ integer, intent(in) :: n_orb,nstates
+ character*(128),  intent(in)  :: name_file 
+ double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb,n_orb,N_states)
+ PROVIDE ezfio_filename                                                                                                  
+ output=trim(ezfio_filename)//'/work/'//trim(name_file)
+ i_unit_output = getUnitAndOpen(output,'R')
+ read(i_unit_output)array_tmp
+ close(unit=i_unit_output)
+end
+