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Removed print_e_conv: should be replaced by python script

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Anthony Scemama 2023-04-24 01:36:49 +02:00
parent 54a88fe4ca
commit 67902d4377
1 changed files with 0 additions and 80 deletions
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80
src/tools/print_e_conv.irp.f
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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