mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-06 21:43:39 +01:00
81 lines
2.5 KiB
Fortran
81 lines
2.5 KiB
Fortran
|
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
|