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https://github.com/QuantumPackage/qp2.git
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54 lines
1.9 KiB
Fortran
54 lines
1.9 KiB
Fortran
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subroutine write_cipsi_json(pt2_data, pt2_data_err)
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use selection_types
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implicit none
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BEGIN_DOC
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! Writes JSON data for CIPSI runs
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END_DOC
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type(pt2_type), intent(in) :: pt2_data, pt2_data_err
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integer :: i,j,k
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call lock_io
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character*(64), allocatable :: fmtk(:)
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integer :: N_states_p, N_iter_p
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N_states_p = min(N_states,N_det)
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N_iter_p = min(N_iter,8)
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allocate(fmtk(0:N_iter_p))
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fmtk(:) = '('' '',E22.15,'','')'
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fmtk(N_iter_p) = '('' '',E22.15)'
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write(json_unit, json_dict_uopen_fmt)
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write(json_unit, json_int_fmt) 'n_det', N_det
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if (s2_eig) then
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write(json_unit, json_int_fmt) 'n_cfg', N_configuration
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if (only_expected_s2) then
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write(json_unit, json_int_fmt) 'n_csf', N_csf
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endif
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endif
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write(json_unit, json_array_open_fmt) 'states'
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do k=1,N_states_p
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write(json_unit, json_dict_uopen_fmt)
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write(json_unit, json_real_fmt) 'energy', psi_energy_with_nucl_rep(k)
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write(json_unit, json_real_fmt) 's2', psi_s2(k)
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write(json_unit, json_real_fmt) 'pt2', pt2_data % pt2(k)
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write(json_unit, json_real_fmt) 'pt2_err', pt2_data_err % pt2(k)
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write(json_unit, json_real_fmt) 'rpt2', pt2_data % rpt2(k)
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write(json_unit, json_real_fmt) 'rpt2_err', pt2_data_err % rpt2(k)
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write(json_unit, json_real_fmt) 'variance', pt2_data % variance(k)
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write(json_unit, json_real_fmt) 'variance_err', pt2_data_err % variance(k)
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write(json_unit, json_array_open_fmt) 'ex_energy'
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do i=2,N_iter_p
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write(json_unit, fmtk(i)) extrapolated_energy(i,k)
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enddo
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write(json_unit, json_array_close_fmtx)
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if (k < N_states_p) then
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write(json_unit, json_dict_close_fmt)
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else
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write(json_unit, json_dict_close_fmtx)
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endif
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enddo
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write(json_unit, json_array_close_fmtx)
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write(json_unit, json_dict_close_fmt)
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deallocate(fmtk)
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call unlock_io
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end
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