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synced 2024-12-23 04:43:45 +01:00
changed the read/write two_rdm
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5b8580fe2d
commit
970f846a4d
@ -22,6 +22,8 @@
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END_DOC
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END_DOC
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integer :: ispin
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integer :: ispin
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double precision :: wall_1, wall_2
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double precision :: wall_1, wall_2
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character*(128) :: name_file
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name_file = 'act_2_rdm_ab_mo'
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! condition for alpha/beta spin
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! condition for alpha/beta spin
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print*,''
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print*,''
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print*,'Providing act_2_rdm_ab_mo '
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print*,'Providing act_2_rdm_ab_mo '
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@ -31,13 +33,13 @@
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call wall_time(wall_1)
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call wall_time(wall_1)
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if(read_two_body_rdm_ab)then
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if(read_two_body_rdm_ab)then
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print*,'Reading act_2_rdm_ab_mo from disk ...'
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print*,'Reading act_2_rdm_ab_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
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call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_ab_mo,name_file)
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else
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else
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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))
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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))
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endif
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endif
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if(write_two_body_rdm_ab)then
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if(write_two_body_rdm_ab)then
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print*,'Writing act_2_rdm_ab_mo on disk ...'
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print*,'Writing act_2_rdm_ab_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
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call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_ab_mo,name_file)
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call ezfio_set_two_body_rdm_io_two_body_rdm_ab("Read")
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call ezfio_set_two_body_rdm_io_two_body_rdm_ab("Read")
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endif
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endif
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call wall_time(wall_2)
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call wall_time(wall_2)
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@ -63,18 +65,20 @@
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! condition for alpha/beta spin
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! condition for alpha/beta spin
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print*,''
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print*,''
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print*,'Providing act_2_rdm_aa_mo '
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print*,'Providing act_2_rdm_aa_mo '
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character*(128) :: name_file
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name_file = 'act_2_rdm_aa_mo'
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ispin = 1
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ispin = 1
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act_2_rdm_aa_mo = 0.d0
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act_2_rdm_aa_mo = 0.d0
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call wall_time(wall_1)
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call wall_time(wall_1)
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if(read_two_body_rdm_aa)then
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if(read_two_body_rdm_aa)then
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print*,'Reading act_2_rdm_aa_mo from disk ...'
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print*,'Reading act_2_rdm_aa_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
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call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_aa_mo,name_file)
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else
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else
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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))
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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))
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endif
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endif
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if(write_two_body_rdm_aa)then
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if(write_two_body_rdm_aa)then
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print*,'Writing act_2_rdm_aa_mo on disk ...'
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print*,'Writing act_2_rdm_aa_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
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call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_aa_mo,name_file)
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call ezfio_set_two_body_rdm_io_two_body_rdm_aa("Read")
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call ezfio_set_two_body_rdm_io_two_body_rdm_aa("Read")
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endif
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endif
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@ -101,18 +105,20 @@
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! condition for beta/beta spin
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! condition for beta/beta spin
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print*,''
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print*,''
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print*,'Providing act_2_rdm_bb_mo '
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print*,'Providing act_2_rdm_bb_mo '
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character*(128) :: name_file
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name_file = 'act_2_rdm_bb_mo'
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ispin = 2
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ispin = 2
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act_2_rdm_bb_mo = 0.d0
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act_2_rdm_bb_mo = 0.d0
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call wall_time(wall_1)
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call wall_time(wall_1)
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if(read_two_body_rdm_bb)then
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if(read_two_body_rdm_bb)then
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print*,'Reading act_2_rdm_bb_mo from disk ...'
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print*,'Reading act_2_rdm_bb_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
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call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_bb_mo,name_file)
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else
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else
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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))
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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))
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endif
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endif
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if(write_two_body_rdm_bb)then
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if(write_two_body_rdm_bb)then
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print*,'Writing act_2_rdm_bb_mo on disk ...'
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print*,'Writing act_2_rdm_bb_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
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call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_bb_mo,name_file)
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call ezfio_set_two_body_rdm_io_two_body_rdm_bb("Read")
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call ezfio_set_two_body_rdm_io_two_body_rdm_bb("Read")
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endif
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endif
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@ -138,18 +144,20 @@
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! condition for beta/beta spin
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! condition for beta/beta spin
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print*,''
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print*,''
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print*,'Providing act_2_rdm_spin_trace_mo '
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print*,'Providing act_2_rdm_spin_trace_mo '
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character*(128) :: name_file
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name_file = 'act_2_rdm_spin_trace_mo'
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ispin = 4
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ispin = 4
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act_2_rdm_spin_trace_mo = 0.d0
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act_2_rdm_spin_trace_mo = 0.d0
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call wall_time(wall_1)
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call wall_time(wall_1)
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if(read_two_body_rdm_spin_trace)then
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if(read_two_body_rdm_spin_trace)then
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print*,'Reading act_2_rdm_spin_trace_mo from disk ...'
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print*,'Reading act_2_rdm_spin_trace_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
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call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_spin_trace_mo,name_file)
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else
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else
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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))
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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))
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endif
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endif
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if(write_two_body_rdm_spin_trace)then
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if(write_two_body_rdm_spin_trace)then
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print*,'Writing act_2_rdm_spin_trace_mo on disk ...'
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print*,'Writing act_2_rdm_spin_trace_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
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call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_spin_trace_mo,name_file)
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call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read")
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call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read")
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endif
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endif
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29
src/two_body_rdm/io_two_rdm.irp.f
Normal file
29
src/two_body_rdm/io_two_rdm.irp.f
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@ -0,0 +1,29 @@
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subroutine write_array_two_rdm(n_orb,nstates,array_tmp,name_file)
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implicit none
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integer, intent(in) :: n_orb,nstates
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character*(128), intent(in) :: name_file
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double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb,n_orb,nstates)
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'/work/'//trim(name_file)
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i_unit_output = getUnitAndOpen(output,'W')
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write(i_unit_output)array_tmp
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close(unit=i_unit_output)
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end
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subroutine read_array_two_rdm(n_orb,nstates,array_tmp,name_file)
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implicit none
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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integer, intent(in) :: n_orb,nstates
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character*(128), intent(in) :: name_file
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double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb,n_orb,N_states)
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'/work/'//trim(name_file)
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i_unit_output = getUnitAndOpen(output,'R')
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read(i_unit_output)array_tmp
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close(unit=i_unit_output)
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end
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