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qp2/src/cipsi/write_cipsi_json.irp.f

54 lines
1.9 KiB
Fortran

subroutine write_cipsi_json(pt2_data, pt2_data_err)
use selection_types
implicit none
BEGIN_DOC
! Writes JSON data for CIPSI runs
END_DOC
type(pt2_type), intent(in) :: pt2_data, pt2_data_err
integer :: i,j,k
call lock_io
character*(64), allocatable :: fmtk(:)
integer :: N_states_p, N_iter_p
N_states_p = min(N_states,N_det)
N_iter_p = min(N_iter,8)
allocate(fmtk(0:N_iter_p))
fmtk(:) = '('' '',E22.15,'','')'
fmtk(N_iter_p) = '('' '',E22.15)'
write(json_unit, json_dict_uopen_fmt)
write(json_unit, json_int_fmt) 'n_det', N_det
if (s2_eig) then
write(json_unit, json_int_fmt) 'n_cfg', N_configuration
if (only_expected_s2) then
write(json_unit, json_int_fmt) 'n_csf', N_csf
endif
endif
write(json_unit, json_array_open_fmt) 'states'
do k=1,N_states_p
write(json_unit, json_dict_uopen_fmt)
write(json_unit, json_real_fmt) 'energy', psi_energy_with_nucl_rep(k)
write(json_unit, json_real_fmt) 's2', psi_s2(k)
write(json_unit, json_real_fmt) 'pt2', pt2_data % pt2(k)
write(json_unit, json_real_fmt) 'pt2_err', pt2_data_err % pt2(k)
write(json_unit, json_real_fmt) 'rpt2', pt2_data % rpt2(k)
write(json_unit, json_real_fmt) 'rpt2_err', pt2_data_err % rpt2(k)
write(json_unit, json_real_fmt) 'variance', pt2_data % variance(k)
write(json_unit, json_real_fmt) 'variance_err', pt2_data_err % variance(k)
write(json_unit, json_array_open_fmt) 'ex_energy'
do i=2,N_iter_p
write(json_unit, fmtk(i)) extrapolated_energy(i,k)
enddo
write(json_unit, json_array_close_fmtx)
if (k < N_states_p) then
write(json_unit, json_dict_close_fmt)
else
write(json_unit, json_dict_close_fmtx)
endif
enddo
write(json_unit, json_array_close_fmtx)
write(json_unit, json_dict_close_fmt)
deallocate(fmtk)
call unlock_io
end