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81 lines
2.5 KiB
Fortran
81 lines
2.5 KiB
Fortran
program print_e_conv
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implicit none
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BEGIN_DOC
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! program that prints in a human readable format the convergence of the CIPSI algorithm.
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!
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! for all istate, this program produces
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!
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! * a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det
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!
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! * 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
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END_DOC
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provide ezfio_filename
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call routine_e_conv
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end
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subroutine routine_e_conv
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implicit none
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BEGIN_DOC
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! routine called by :c:func:`print_e_conv`
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END_DOC
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integer :: N_iter_tmp
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integer :: i,istate
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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character*(128) :: filename
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integer, allocatable :: n_det_tmp(:)
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call ezfio_get_iterations_N_iter(N_iter_tmp)
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print*,'N_iter_tmp = ',N_iter_tmp
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double precision, allocatable :: e(:,:),pt2(:,:)
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allocate(e(N_states, 100),pt2(N_states, 100),n_det_tmp(100))
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call ezfio_get_iterations_energy_iterations(e)
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call ezfio_get_iterations_pt2_iterations(pt2)
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call ezfio_get_iterations_n_det_iterations(n_det_tmp)
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do istate = 1, N_states
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if (istate.lt.10)then
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write (filename, "(I1)")istate
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else
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write (filename, "(I2)")istate
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endif
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print*,filename
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output=trim(ezfio_filename)//'.'//trim(filename)//'.conv'
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output=trim(output)
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print*,'output = ',trim(output)
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i_unit_output = getUnitAndOpen(output,'w')
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write(i_unit_output,*)'# N_det E_var E_var + PT2'
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do i = 1, N_iter_tmp
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write(i_unit_output,'(I9,X,3(F16.10,X))')n_det_tmp(i),e(istate,i),e(istate,i) + pt2(istate,i)
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enddo
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enddo
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if(N_states.gt.1)then
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double precision, allocatable :: deltae(:,:),deltae_pt2(:,:)
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allocate(deltae(N_states,100),deltae_pt2(N_states,100))
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do i = 1, N_iter_tmp
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do istate = 1, N_states
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deltae(istate,i) = e(istate,i) - e(1,i)
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deltae_pt2(istate,i) = e(istate,i) + pt2(istate,i) - (e(1,i) + pt2(1,i))
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enddo
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enddo
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do istate = 2, N_states
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if (istate.lt.10)then
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write (filename, "(I1)")istate
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else
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write (filename, "(I2)")istate
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endif
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output=trim(ezfio_filename)//'.'//trim(filename)//'.delta_e.conv'
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print*,'output = ',trim(output)
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i_unit_output = getUnitAndOpen(output,'w')
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write(i_unit_output,*)'# N_det Delta E_var Delta (E_var + PT2)'
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do i = 1, N_iter_tmp
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write(i_unit_output,'(I9,X,100(F16.10,X))')n_det_tmp(i),deltae(istate,i),deltae_pt2(istate,i)
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enddo
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enddo
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endif
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end
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