mirror of
https://github.com/QuantumPackage/qp2.git
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761 lines
19 KiB
ReStructuredText
761 lines
19 KiB
ReStructuredText
.. _module_ezfio_files:
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.. program:: ezfio_files
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.. default-role:: option
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===========
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ezfio_files
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===========
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This modules essentially contains the name of the |EZFIO| directory in the
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:c:data:`ezfio_filename` variable. This is read as the first argument of the
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command-line, or as the :envvar:`QP_INPUT` environment variable.
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Providers
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---------
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.. c:var:: ezfio_filename
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File : :file:`ezfio_files/ezfio.irp.f`
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.. code:: fortran
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character*(128) :: ezfio_filename
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Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
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variable if it is set, or as the 1st argument of the command line.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_initialized`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_cartesian`
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* :c:data:`ao_coef`
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* :c:data:`ao_expo`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_md5`
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* :c:data:`ao_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_two_e_integrals_erf_in_map`
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* :c:data:`ao_two_e_integrals_in_map`
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* :c:data:`cas_bitmask`
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* :c:data:`correlation_energy_ratio_max`
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* :c:data:`data_energy_proj`
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* :c:data:`data_energy_var`
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* :c:data:`data_one_e_dm_alpha_mo`
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* :c:data:`data_one_e_dm_beta_mo`
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* :c:data:`davidson_sze_max`
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* :c:data:`disk_access_nuclear_repulsion`
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* :c:data:`disk_based_davidson`
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* :c:data:`distributed_davidson`
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* :c:data:`do_direct_integrals`
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* :c:data:`do_pseudo`
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* :c:data:`do_pt2`
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`elec_num`
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* :c:data:`energy_iterations`
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* :c:data:`ezfio_work_dir`
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* :c:data:`frozen_orb_scf`
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* :c:data:`generators_bitmask`
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* :c:data:`generators_bitmask_restart`
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* :c:data:`io_ao_integrals_e_n`
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* :c:data:`io_ao_integrals_kinetic`
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* :c:data:`io_ao_integrals_overlap`
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* :c:data:`io_ao_integrals_pseudo`
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* :c:data:`io_ao_one_e_integrals`
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* :c:data:`io_ao_two_e_integrals`
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* :c:data:`io_ao_two_e_integrals_erf`
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* :c:data:`io_mo_integrals_e_n`
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* :c:data:`io_mo_integrals_kinetic`
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* :c:data:`io_mo_integrals_pseudo`
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* :c:data:`io_mo_one_e_integrals`
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* :c:data:`io_mo_two_e_integrals`
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* :c:data:`io_mo_two_e_integrals_erf`
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* :c:data:`level_shift`
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* :c:data:`max_dim_diis`
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* :c:data:`mo_class`
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* :c:data:`mo_coef`
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* :c:data:`mo_guess_type`
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* :c:data:`mo_integrals_threshold`
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* :c:data:`mo_label`
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* :c:data:`mo_num`
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* :c:data:`mo_occ`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`mu_erf`
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* :c:data:`n_cas_bitmask`
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* :c:data:`n_det`
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* :c:data:`n_det_iterations`
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* :c:data:`n_det_max`
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* :c:data:`n_det_max_full`
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* :c:data:`n_det_print_wf`
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* :c:data:`n_generators_bitmask`
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* :c:data:`n_generators_bitmask_restart`
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* :c:data:`n_it_scf_max`
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* :c:data:`n_iter`
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* :c:data:`n_states`
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* :c:data:`n_states_diag`
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* :c:data:`no_ivvv_integrals`
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* :c:data:`no_vvv_integrals`
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* :c:data:`no_vvvv_integrals`
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* :c:data:`nucl_charge`
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* :c:data:`nucl_charge_remove`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_label`
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* :c:data:`nucl_num`
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* :c:data:`only_expected_s2`
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* :c:data:`pseudo_dz_k`
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* :c:data:`pseudo_dz_kl`
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* :c:data:`pseudo_grid_rmax`
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* :c:data:`pseudo_grid_size`
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* :c:data:`pseudo_klocmax`
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* :c:data:`pseudo_kmax`
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* :c:data:`pseudo_lmax`
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* :c:data:`pseudo_n_k`
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* :c:data:`pseudo_n_kl`
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* :c:data:`pseudo_v_k`
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* :c:data:`pseudo_v_kl`
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* :c:data:`psi_coef`
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* :c:data:`psi_det`
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* :c:data:`psi_det_size`
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* :c:data:`pt2_iterations`
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* :c:data:`pt2_max`
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* :c:data:`pt2_relative_error`
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* :c:data:`qp_stop_filename`
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* :c:data:`read_wf`
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* :c:data:`s2_eig`
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* :c:data:`scf_algorithm`
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* :c:data:`state_following`
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* :c:data:`target_energy`
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* :c:data:`thresh_scf`
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* :c:data:`threshold_davidson`
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* :c:data:`threshold_diis`
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* :c:data:`threshold_generators`
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* :c:data:`used_weight`
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.. c:var:: ezfio_work_dir
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File : :file:`ezfio_files/ezfio.irp.f`
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.. code:: fortran
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character*(128) :: ezfio_work_dir
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EZFIO/work/
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ezfio_filename`
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.. c:var:: file_lock
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File : :file:`ezfio_files/lock.irp.f`
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.. code:: fortran
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integer(omp_lock_kind) :: file_lock
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OpenMP Lock for I/O
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.. c:var:: output_cpu_time_0
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File : :file:`ezfio_files/output.irp.f`
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.. code:: fortran
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double precision :: output_wall_time_0
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double precision :: output_cpu_time_0
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Initial CPU and wall times when printing in the output files
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_cartesian`
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* :c:data:`ao_coef`
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* :c:data:`ao_expo`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_md5`
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* :c:data:`ao_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`ci_energy`
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* :c:data:`correlation_energy_ratio_max`
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* :c:data:`data_energy_proj`
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* :c:data:`data_energy_var`
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* :c:data:`data_one_e_dm_alpha_mo`
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* :c:data:`data_one_e_dm_beta_mo`
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* :c:data:`davidson_sze_max`
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* :c:data:`disk_access_nuclear_repulsion`
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* :c:data:`disk_based_davidson`
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* :c:data:`distributed_davidson`
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* :c:data:`do_direct_integrals`
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* :c:data:`do_pseudo`
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* :c:data:`do_pt2`
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`energy_iterations`
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* :c:data:`frozen_orb_scf`
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* :c:data:`io_ao_integrals_e_n`
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* :c:data:`io_ao_integrals_kinetic`
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* :c:data:`io_ao_integrals_overlap`
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* :c:data:`io_ao_integrals_pseudo`
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* :c:data:`io_ao_one_e_integrals`
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* :c:data:`io_ao_two_e_integrals`
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* :c:data:`io_ao_two_e_integrals_erf`
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* :c:data:`io_mo_integrals_e_n`
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* :c:data:`io_mo_integrals_kinetic`
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* :c:data:`io_mo_integrals_pseudo`
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* :c:data:`io_mo_one_e_integrals`
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* :c:data:`io_mo_two_e_integrals`
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* :c:data:`io_mo_two_e_integrals_erf`
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* :c:data:`level_shift`
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* :c:data:`max_dim_diis`
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* :c:data:`mo_class`
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* :c:data:`mo_guess_type`
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* :c:data:`mo_integrals_threshold`
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* :c:data:`mu_erf`
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* :c:data:`n_det_generators`
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* :c:data:`n_det_iterations`
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* :c:data:`n_det_max`
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* :c:data:`n_det_max_full`
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* :c:data:`n_det_print_wf`
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* :c:data:`n_det_selectors`
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* :c:data:`n_it_scf_max`
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* :c:data:`n_iter`
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* :c:data:`n_states`
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* :c:data:`n_states_diag`
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* :c:data:`no_ivvv_integrals`
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* :c:data:`no_vvv_integrals`
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* :c:data:`no_vvvv_integrals`
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* :c:data:`nucl_charge`
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* :c:data:`nucl_charge_remove`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_label`
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* :c:data:`nucl_num`
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* :c:data:`nuclear_repulsion`
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* :c:data:`only_expected_s2`
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* :c:data:`pseudo_dz_k`
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* :c:data:`pseudo_dz_kl`
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* :c:data:`pseudo_grid_rmax`
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* :c:data:`pseudo_grid_size`
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* :c:data:`pseudo_klocmax`
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* :c:data:`pseudo_kmax`
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* :c:data:`pseudo_lmax`
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* :c:data:`pseudo_n_k`
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* :c:data:`pseudo_n_kl`
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* :c:data:`pseudo_v_k`
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* :c:data:`pseudo_v_kl`
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* :c:data:`pt2_iterations`
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* :c:data:`pt2_max`
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* :c:data:`pt2_relative_error`
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* :c:data:`read_wf`
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* :c:data:`s2_eig`
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* :c:data:`scf_algorithm`
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* :c:data:`state_following`
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* :c:data:`target_energy`
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* :c:data:`thresh_scf`
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* :c:data:`threshold_davidson`
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* :c:data:`threshold_diis`
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* :c:data:`threshold_generators`
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* :c:data:`used_weight`
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.. c:var:: output_wall_time_0
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File : :file:`ezfio_files/output.irp.f`
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.. code:: fortran
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double precision :: output_wall_time_0
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double precision :: output_cpu_time_0
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Initial CPU and wall times when printing in the output files
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_cartesian`
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* :c:data:`ao_coef`
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* :c:data:`ao_expo`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_md5`
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* :c:data:`ao_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`ci_energy`
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* :c:data:`correlation_energy_ratio_max`
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* :c:data:`data_energy_proj`
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* :c:data:`data_energy_var`
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* :c:data:`data_one_e_dm_alpha_mo`
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* :c:data:`data_one_e_dm_beta_mo`
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* :c:data:`davidson_sze_max`
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* :c:data:`disk_access_nuclear_repulsion`
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* :c:data:`disk_based_davidson`
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* :c:data:`distributed_davidson`
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* :c:data:`do_direct_integrals`
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* :c:data:`do_pseudo`
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* :c:data:`do_pt2`
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`energy_iterations`
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* :c:data:`frozen_orb_scf`
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* :c:data:`io_ao_integrals_e_n`
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* :c:data:`io_ao_integrals_kinetic`
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* :c:data:`io_ao_integrals_overlap`
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* :c:data:`io_ao_integrals_pseudo`
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* :c:data:`io_ao_one_e_integrals`
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* :c:data:`io_ao_two_e_integrals`
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* :c:data:`io_ao_two_e_integrals_erf`
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* :c:data:`io_mo_integrals_e_n`
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* :c:data:`io_mo_integrals_kinetic`
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* :c:data:`io_mo_integrals_pseudo`
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* :c:data:`io_mo_one_e_integrals`
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* :c:data:`io_mo_two_e_integrals`
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* :c:data:`io_mo_two_e_integrals_erf`
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* :c:data:`level_shift`
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* :c:data:`max_dim_diis`
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* :c:data:`mo_class`
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* :c:data:`mo_guess_type`
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* :c:data:`mo_integrals_threshold`
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* :c:data:`mu_erf`
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* :c:data:`n_det_generators`
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* :c:data:`n_det_iterations`
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* :c:data:`n_det_max`
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* :c:data:`n_det_max_full`
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* :c:data:`n_det_print_wf`
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* :c:data:`n_det_selectors`
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* :c:data:`n_it_scf_max`
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* :c:data:`n_iter`
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* :c:data:`n_states`
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* :c:data:`n_states_diag`
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* :c:data:`no_ivvv_integrals`
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* :c:data:`no_vvv_integrals`
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* :c:data:`no_vvvv_integrals`
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* :c:data:`nucl_charge`
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* :c:data:`nucl_charge_remove`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_label`
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* :c:data:`nucl_num`
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* :c:data:`nuclear_repulsion`
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* :c:data:`only_expected_s2`
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* :c:data:`pseudo_dz_k`
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* :c:data:`pseudo_dz_kl`
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* :c:data:`pseudo_grid_rmax`
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* :c:data:`pseudo_grid_size`
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* :c:data:`pseudo_klocmax`
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* :c:data:`pseudo_kmax`
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* :c:data:`pseudo_lmax`
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* :c:data:`pseudo_n_k`
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* :c:data:`pseudo_n_kl`
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* :c:data:`pseudo_v_k`
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* :c:data:`pseudo_v_kl`
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* :c:data:`pt2_iterations`
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* :c:data:`pt2_max`
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* :c:data:`pt2_relative_error`
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* :c:data:`read_wf`
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* :c:data:`s2_eig`
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* :c:data:`scf_algorithm`
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* :c:data:`state_following`
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* :c:data:`target_energy`
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* :c:data:`thresh_scf`
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* :c:data:`threshold_davidson`
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* :c:data:`threshold_diis`
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* :c:data:`threshold_generators`
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* :c:data:`used_weight`
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.. c:var:: qp_kill_filename
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File : :file:`ezfio_files/qp_stop.irp.f`
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.. code:: fortran
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character*(128) :: qp_stop_filename
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character*(128) :: qp_kill_filename
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integer :: qp_stop_variable
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Name of the file to check for qp stop
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ezfio_filename`
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.. c:var:: qp_stop_filename
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File : :file:`ezfio_files/qp_stop.irp.f`
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.. code:: fortran
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character*(128) :: qp_stop_filename
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character*(128) :: qp_kill_filename
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integer :: qp_stop_variable
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Name of the file to check for qp stop
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ezfio_filename`
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.. c:var:: qp_stop_variable
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File : :file:`ezfio_files/qp_stop.irp.f`
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.. code:: fortran
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character*(128) :: qp_stop_filename
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character*(128) :: qp_kill_filename
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integer :: qp_stop_variable
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Name of the file to check for qp stop
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ezfio_filename`
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Subroutines / functions
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-----------------------
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.. c:function:: getunitandopen:
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File : :file:`ezfio_files/get_unit_and_open.irp.f`
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.. code:: fortran
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integer function getUnitAndOpen(f,mode)
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:f:
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file name
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:mode:
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'R' : READ, UNFORMATTED
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'W' : WRITE, UNFORMATTED
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'r' : READ, FORMATTED
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'w' : WRITE, FORMATTED
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'a' : APPEND, FORMATTED
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'x' : READ/WRITE, FORMATTED
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.. c:function:: qp_stop:
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File : :file:`ezfio_files/qp_stop.irp.f`
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.. code:: fortran
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logical function qp_stop()
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Checks if the qp_stop command was invoked for the clean termination of the program
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`qp_stop_filename`
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.. c:function:: write_bool:
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File : :file:`ezfio_files/output.irp.f`
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.. code:: fortran
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subroutine write_bool(iunit,value,label)
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Write an logical value in output
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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.. c:function:: write_double:
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File : :file:`ezfio_files/output.irp.f`
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.. code:: fortran
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subroutine write_double(iunit,value,label)
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Write a double precision value in output
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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Called by:
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.. hlist::
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:columns: 3
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* :c:data:`ci_energy`
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* :c:func:`damping_scf`
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* :c:func:`davidson_diag_hjj_sjj`
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* :c:data:`nuclear_repulsion`
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* :c:data:`psi_coef_max`
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* :c:data:`pt2_e0_denominator`
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* :c:func:`roothaan_hall_scf`
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* :c:func:`run_cipsi`
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* :c:func:`run_slave_main`
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* :c:func:`run_stochastic_cipsi`
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* :c:func:`zmq_pt2`
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* :c:func:`zmq_selection`
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.. c:function:: write_int:
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File : :file:`ezfio_files/output.irp.f`
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.. code:: fortran
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subroutine write_int(iunit,value,label)
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Write an integer value in output
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`davidson_diag_hjj_sjj`
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* :c:func:`make_s2_eigenfunction`
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* :c:data:`mo_num`
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* :c:data:`n_cas_bitmask`
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* :c:data:`n_core_orb`
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* :c:data:`n_det`
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* :c:data:`n_det_generators`
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* :c:data:`n_det_selectors`
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* :c:data:`n_generators_bitmask`
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* :c:data:`n_generators_bitmask_restart`
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* :c:data:`n_int`
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* :c:data:`nthreads_davidson`
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* :c:data:`nthreads_pt2`
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* :c:data:`psi_cas`
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* :c:data:`psi_det_alpha_unique`
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* :c:data:`psi_det_beta_unique`
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* :c:data:`psi_det_size`
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* :c:data:`pt2_n_teeth`
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* :c:data:`qp_max_mem`
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* :c:func:`remove_small_contributions`
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* :c:func:`save_wavefunction_general`
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* :c:func:`save_wavefunction_specified`
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* :c:func:`zmq_pt2`
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.. c:function:: write_time:
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File : :file:`ezfio_files/output.irp.f`
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.. code:: fortran
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subroutine write_time(iunit)
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Write a time stamp in the output for chronological reconstruction
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`output_wall_time_0`
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* :c:data:`mpi_master`
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Called by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_cartesian`
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* :c:data:`ao_coef`
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* :c:data:`ao_expo`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_md5`
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* :c:data:`ao_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`ci_energy`
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* :c:data:`correlation_energy_ratio_max`
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* :c:func:`damping_scf`
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* :c:data:`data_energy_proj`
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* :c:data:`data_energy_var`
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* :c:data:`data_one_e_dm_alpha_mo`
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* :c:data:`data_one_e_dm_beta_mo`
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* :c:func:`davidson_diag_hjj_sjj`
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* :c:data:`davidson_sze_max`
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* :c:data:`disk_access_nuclear_repulsion`
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* :c:data:`disk_based_davidson`
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* :c:data:`distributed_davidson`
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* :c:data:`do_direct_integrals`
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* :c:data:`do_pseudo`
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* :c:data:`do_pt2`
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`energy_iterations`
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* :c:data:`frozen_orb_scf`
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* :c:data:`io_ao_integrals_e_n`
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* :c:data:`io_ao_integrals_kinetic`
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* :c:data:`io_ao_integrals_overlap`
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* :c:data:`io_ao_integrals_pseudo`
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* :c:data:`io_ao_one_e_integrals`
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* :c:data:`io_ao_two_e_integrals`
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* :c:data:`io_ao_two_e_integrals_erf`
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* :c:data:`io_mo_integrals_e_n`
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* :c:data:`io_mo_integrals_kinetic`
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* :c:data:`io_mo_integrals_pseudo`
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* :c:data:`io_mo_one_e_integrals`
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* :c:data:`io_mo_two_e_integrals`
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* :c:data:`io_mo_two_e_integrals_erf`
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* :c:data:`level_shift`
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* :c:func:`make_s2_eigenfunction`
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* :c:data:`max_dim_diis`
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* :c:func:`mo_as_eigvectors_of_mo_matrix`
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* :c:func:`mo_as_svd_vectors_of_mo_matrix`
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* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
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* :c:data:`mo_class`
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* :c:data:`mo_guess_type`
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* :c:data:`mo_integrals_threshold`
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* :c:data:`mu_erf`
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* :c:data:`n_det_generators`
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* :c:data:`n_det_iterations`
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* :c:data:`n_det_max`
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* :c:data:`n_det_max_full`
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* :c:data:`n_det_print_wf`
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* :c:data:`n_det_selectors`
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* :c:data:`n_it_scf_max`
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* :c:data:`n_iter`
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* :c:data:`n_states`
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* :c:data:`n_states_diag`
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* :c:data:`no_ivvv_integrals`
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* :c:data:`no_vvv_integrals`
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* :c:data:`no_vvvv_integrals`
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* :c:data:`nucl_charge`
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* :c:data:`nucl_charge_remove`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_label`
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* :c:data:`nucl_num`
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* :c:data:`nuclear_repulsion`
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* :c:data:`only_expected_s2`
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* :c:data:`pseudo_dz_k`
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* :c:data:`pseudo_dz_kl`
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* :c:data:`pseudo_grid_rmax`
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* :c:data:`pseudo_grid_size`
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* :c:data:`pseudo_klocmax`
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* :c:data:`pseudo_kmax`
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* :c:data:`pseudo_lmax`
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* :c:data:`pseudo_n_k`
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* :c:data:`pseudo_n_kl`
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* :c:data:`pseudo_v_k`
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* :c:data:`pseudo_v_kl`
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* :c:data:`pt2_iterations`
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* :c:data:`pt2_max`
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* :c:data:`pt2_relative_error`
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* :c:data:`read_wf`
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* :c:func:`roothaan_hall_scf`
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* :c:data:`s2_eig`
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* :c:data:`scf_algorithm`
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* :c:data:`state_following`
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* :c:data:`target_energy`
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* :c:data:`thresh_scf`
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* :c:data:`threshold_davidson`
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* :c:data:`threshold_diis`
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* :c:data:`threshold_generators`
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* :c:data:`used_weight`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`cpu_time`
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* :c:func:`print_memory_usage`
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* :c:func:`wall_time`
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