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qp2/docs/source/modules/ezfio_files.rst
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.. _module_ezfio_files:
.. program:: ezfio_files
.. default-role:: option
===========
ezfio_files
===========
This modules essentially contains the name of the |EZFIO| directory in the
:c:data:`ezfio_filename` variable. This is read as the first argument of the
command-line, or as the :envvar:`QP_INPUT` environment variable.
Providers
---------
.. c:var:: ezfio_filename
File : :file:`ezfio_files/ezfio.irp.f`
.. code:: fortran
character*(1024) :: ezfio_filename
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
variable if it is set, or as the 1st argument of the command line.
Needs:
.. hlist::
:columns: 3
* :c:data:`file_lock`
* :c:data:`mpi_initialized`
* :c:data:`output_wall_time_0`
Needed by:
.. hlist::
:columns: 3
* :c:data:`absolute_eig`
* :c:data:`act_2_rdm_aa_mo`
* :c:data:`act_2_rdm_ab_mo`
* :c:data:`act_2_rdm_bb_mo`
* :c:data:`act_2_rdm_spin_trace_mo`
* :c:data:`act_mos_opt`
* :c:data:`adaptive_pt2_max`
* :c:data:`ao_cartesian`
* :c:data:`ao_cholesky_threshold`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_expo_im`
* :c:data:`ao_expo_phase`
* :c:data:`ao_expo_pw`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_normalized`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals_threshold`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`avoid_saddle`
* :c:data:`basis`
* :c:data:`basis_nucleus_index`
* :c:data:`calc_dipole_moment`
* :c:data:`calc_energy_components`
* :c:data:`calc_osc_str`
* :c:data:`calc_tr_dipole_moment`
* :c:data:`correlation_energy_ratio_max`
* :c:data:`correlation_functional`
* :c:data:`criterion_casscf`
* :c:data:`csf_based`
* :c:data:`damping_for_rs_dft`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_ao`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_ao`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`density_for_dft`
* :c:data:`diag_hess_cas`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_ao_cholesky`
* :c:data:`do_mom`
* :c:data:`do_ormas`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`elec_num`
* :c:data:`exchange_functional`
* :c:data:`excitation_alpha_max`
* :c:data:`excitation_beta_max`
* :c:data:`excitation_max`
* :c:data:`excitation_ref`
* :c:data:`ezfio_work_dir`
* :c:data:`fast_2rdm`
* :c:data:`frozen_orb_scf`
* :c:data:`generators_bitmask`
* :c:data:`h0_type`
* :c:data:`hess_cv_cv`
* :c:data:`hf_exchange`
* :c:data:`io_ao_cholesky`
* :c:data:`io_ao_integrals_kinetic`
* :c:data:`io_ao_integrals_n_e`
* :c:data:`io_ao_integrals_overlap`
* :c:data:`io_ao_integrals_pseudo`
* :c:data:`io_ao_one_e_integrals`
* :c:data:`io_ao_two_e_integrals`
* :c:data:`io_ao_two_e_integrals_erf`
* :c:data:`io_mo_cholesky`
* :c:data:`io_mo_integrals_kinetic`
* :c:data:`io_mo_integrals_n_e`
* :c:data:`io_mo_integrals_pseudo`
* :c:data:`io_mo_one_e_integrals`
* :c:data:`io_mo_two_e_integrals`
* :c:data:`io_mo_two_e_integrals_erf`
* :c:data:`io_nuclear_repulsion`
* :c:data:`io_two_body_rdm_aa`
* :c:data:`io_two_body_rdm_ab`
* :c:data:`io_two_body_rdm_bb`
* :c:data:`io_two_body_rdm_spin_trace`
* :c:data:`is_periodic`
* :c:data:`json_filename`
* :c:data:`level_shift`
* :c:data:`level_shift_casscf`
* :c:data:`lin_dep_cutoff`
* :c:data:`max_dim_diis`
* :c:data:`mo_class`
* :c:data:`mo_coef`
* :c:data:`mo_coef_aux`
* :c:data:`mo_coef_imag`
* :c:data:`mo_guess_type`
* :c:data:`mo_integrals_cache_shift`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_label`
* :c:data:`mo_num`
* :c:data:`mo_occ`
* :c:data:`mo_two_e_integrals_erf_in_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mu_dft_type`
* :c:data:`mu_erf`
* :c:data:`n_big_act_orb`
* :c:data:`n_det`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_max_opt`
* :c:data:`n_det_print_wf`
* :c:data:`n_it_scf_max`
* :c:data:`n_pts_charge`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`nb_it_max_lambda`
* :c:data:`nb_it_max_pre_search`
* :c:data:`no_core_density`
* :c:data:`no_oa_or_av_opt`
* :c:data:`normalize_dm`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`nucleus_shell_num`
* :c:data:`only_expected_s2`
* :c:data:`optimization_max_nb_iter`
* :c:data:`optimization_method`
* :c:data:`ormas_max_e`
* :c:data:`ormas_min_e`
* :c:data:`ormas_mstart`
* :c:data:`ormas_n_space`
* :c:data:`point_charges`
* :c:data:`prim_coef`
* :c:data:`prim_expo`
* :c:data:`prim_normalization_factor`
* :c:data:`prim_num`
* :c:data:`primitives_normalized`
* :c:data:`print_all_transitions`
* :c:data:`pruning`
* :c:data:`pseudo_dz_k`
* :c:data:`pseudo_dz_kl`
* :c:data:`pseudo_grid_rmax`
* :c:data:`pseudo_grid_size`
* :c:data:`pseudo_klocmax`
* :c:data:`pseudo_kmax`
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_sym`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`psi_coef`
* :c:data:`psi_det`
* :c:data:`psi_det_size`
* :c:data:`pt2_max`
* :c:data:`pt2_min_casscf`
* :c:data:`pt2_min_parallel_tasks`
* :c:data:`pt2_relative_error`
* :c:data:`pts_charge_coord`
* :c:data:`pts_charge_z`
* :c:data:`qp_stop_filename`
* :c:data:`read_wf`
* :c:data:`restore_symm`
* :c:data:`s2_eig`
* :c:data:`save_threshold`
* :c:data:`save_wf_after_selection`
* :c:data:`scf_algorithm`
* :c:data:`selection_factor`
* :c:data:`seniority_max`
* :c:data:`shell_ang_mom`
* :c:data:`shell_index`
* :c:data:`shell_normalization_factor`
* :c:data:`shell_num`
* :c:data:`shell_prim_num`
* :c:data:`small_active_space`
* :c:data:`state_following`
* :c:data:`state_following_casscf`
* :c:data:`target_energy`
* :c:data:`thresh_casscf`
* :c:data:`thresh_cc`
* :c:data:`thresh_delta`
* :c:data:`thresh_eig`
* :c:data:`thresh_model`
* :c:data:`thresh_model_2`
* :c:data:`thresh_opt_max_elem_grad`
* :c:data:`thresh_rho`
* :c:data:`thresh_rho_2`
* :c:data:`thresh_scf`
* :c:data:`thresh_sym`
* :c:data:`thresh_wtg`
* :c:data:`thresh_wtg2`
* :c:data:`threshold_davidson`
* :c:data:`threshold_davidson_from_pt2`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`threshold_nonsym_davidson`
* :c:data:`twice_hierarchy_max`
* :c:data:`typ`
* :c:data:`use_cgtos`
* :c:data:`use_only_lr`
* :c:data:`variance_max`
* :c:data:`version_avoid_saddle`
* :c:data:`version_lambda_search`
* :c:data:`weight_one_e_dm`
* :c:data:`weight_selection`
* :c:data:`without_diagonal`
.. c:var:: ezfio_work_dir
File : :file:`ezfio_files/ezfio.irp.f`
.. code:: fortran
character*(1024) :: ezfio_work_dir
EZFIO/work/
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
Needed by:
.. hlist::
:columns: 3
* :c:data:`cholesky_ao_num`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`ezfio_work_dir_pid`
.. c:var:: ezfio_work_dir_pid
File : :file:`ezfio_files/ezfio.irp.f`
.. code:: fortran
character*(1024) :: ezfio_work_dir_pid
EZFIO/work/pid_
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_work_dir`
.. c:var:: file_lock
File : :file:`ezfio_files/lock.irp.f`
.. code:: fortran
integer(omp_lock_kind) :: file_lock
OpenMP Lock for I/O
Needed by:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
* :c:data:`json_filename`
* :c:data:`json_unit`
* :c:data:`nthreads_davidson`
* :c:data:`nthreads_pt2`
* :c:data:`qp_max_mem`
.. c:var:: nthreads_pt2
File : :file:`ezfio_files/environment.irp.f`
.. code:: fortran
integer :: nthreads_pt2
Number of threads for Davidson
Needs:
.. hlist::
:columns: 3
* :c:data:`file_lock`
* :c:data:`mpi_master`
* :c:data:`nproc`
.. c:var:: output_cpu_time_0
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
double precision :: output_wall_time_0
double precision :: output_cpu_time_0
Initial CPU and wall times when printing in the output files
Needed by:
.. hlist::
:columns: 3
* :c:data:`ci_energy`
* :c:data:`ezfio_filename`
* :c:data:`n_det_generators`
* :c:data:`n_det_selectors`
* :c:data:`n_pts_charge`
* :c:data:`nucl_coord`
* :c:data:`nuclear_repulsion`
* :c:data:`prim_normalization_factor`
* :c:data:`shell_normalization_factor`
.. c:var:: output_wall_time_0
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
double precision :: output_wall_time_0
double precision :: output_cpu_time_0
Initial CPU and wall times when printing in the output files
Needed by:
.. hlist::
:columns: 3
* :c:data:`ci_energy`
* :c:data:`ezfio_filename`
* :c:data:`n_det_generators`
* :c:data:`n_det_selectors`
* :c:data:`n_pts_charge`
* :c:data:`nucl_coord`
* :c:data:`nuclear_repulsion`
* :c:data:`prim_normalization_factor`
* :c:data:`shell_normalization_factor`
.. c:var:: qp_kill_filename
File : :file:`ezfio_files/qp_stop.irp.f`
.. code:: fortran
character*(256) :: qp_stop_filename
character*(256) :: qp_kill_filename
integer :: qp_stop_variable
Name of the file to check for qp stop
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
.. c:var:: qp_stop_filename
File : :file:`ezfio_files/qp_stop.irp.f`
.. code:: fortran
character*(256) :: qp_stop_filename
character*(256) :: qp_kill_filename
integer :: qp_stop_variable
Name of the file to check for qp stop
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
.. c:var:: qp_stop_variable
File : :file:`ezfio_files/qp_stop.irp.f`
.. code:: fortran
character*(256) :: qp_stop_filename
character*(256) :: qp_kill_filename
integer :: qp_stop_variable
Name of the file to check for qp stop
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
Subroutines / functions
-----------------------
.. c:function:: getunitandopen:
File : :file:`ezfio_files/get_unit_and_open.irp.f`
.. code:: fortran
integer function getUnitAndOpen(f,mode)
:f:
file name
:mode:
'R' : READ, UNFORMATTED
'W' : WRITE, UNFORMATTED
'r' : READ, FORMATTED
'w' : WRITE, FORMATTED
'a' : APPEND, FORMATTED
'x' : READ/WRITE, FORMATTED
.. c:function:: lock_io:
File : :file:`ezfio_files/lock.irp.f`
.. code:: fortran
subroutine lock_io()
Needs to be called because before doing I/O because internal read and write
are not thread safe.
Needs:
.. hlist::
:columns: 3
* :c:data:`file_lock`
Called by:
.. hlist::
:columns: 3
* :c:func:`davidson_slave_work`
* :c:func:`format_w_error`
* :c:func:`json_close`
* :c:data:`json_filename`
* :c:data:`json_unit`
* :c:func:`load_mo_integrals`
* :c:data:`nthreads_davidson`
* :c:data:`nthreads_pt2`
* :c:data:`qp_max_mem`
* :c:func:`read_array_two_rdm`
* :c:func:`read_array_two_trans_rdm`
* :c:func:`resident_memory`
* :c:func:`roothaan_hall_scf`
* :c:func:`total_memory`
* :c:func:`write_array_two_rdm`
* :c:func:`write_array_two_trans_rdm`
* :c:func:`write_cipsi_json`
Calls:
.. hlist::
:columns: 3
* :c:func:`omp_set_lock`
.. c:function:: qp_stop:
File : :file:`ezfio_files/qp_stop.irp.f`
.. code:: fortran
logical function qp_stop()
Checks if the qp_stop command was invoked for the clean termination of the program
Needs:
.. hlist::
:columns: 3
* :c:data:`qp_stop_filename`
.. c:function:: unlock_io:
File : :file:`ezfio_files/lock.irp.f`
.. code:: fortran
subroutine unlock_io()
Needs to be called because afterdoing I/O because internal read and write
are not thread safe.
Needs:
.. hlist::
:columns: 3
* :c:data:`file_lock`
Called by:
.. hlist::
:columns: 3
* :c:func:`davidson_slave_work`
* :c:func:`format_w_error`
* :c:func:`json_close`
* :c:data:`json_filename`
* :c:data:`json_unit`
* :c:func:`load_mo_integrals`
* :c:data:`nthreads_davidson`
* :c:data:`nthreads_pt2`
* :c:data:`qp_max_mem`
* :c:func:`read_array_two_rdm`
* :c:func:`read_array_two_trans_rdm`
* :c:func:`resident_memory`
* :c:func:`roothaan_hall_scf`
* :c:func:`total_memory`
* :c:func:`write_array_two_rdm`
* :c:func:`write_array_two_trans_rdm`
* :c:func:`write_cipsi_json`
Calls:
.. hlist::
:columns: 3
* :c:func:`omp_unset_lock`
.. c:function:: write_bool:
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
subroutine write_bool(iunit,value,label)
Write an logical value in output
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
.. c:function:: write_double:
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
subroutine write_double(iunit,value,label)
Write a double precision value in output
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
Called by:
.. hlist::
:columns: 3
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ci_energy`
* :c:func:`damping_scf`
* :c:func:`dav_double_dressed`
* :c:func:`davidson_diag_csf_hjj`
* :c:func:`davidson_diag_hjj`
* :c:func:`davidson_diag_hjj_sjj`
* :c:func:`davidson_diag_nonsym_hjj`
* :c:func:`davidson_general`
* :c:func:`davidson_general_diag_dressed_ext_rout_nonsym_b1space`
* :c:func:`davidson_general_ext_rout`
* :c:func:`davidson_general_ext_rout_diag_dressed`
* :c:func:`davidson_general_ext_rout_dressed`
* :c:func:`davidson_general_ext_rout_nonsym_b1space`
* :c:data:`nuclear_repulsion`
* :c:data:`psi_coef_max`
* :c:data:`pt2_e0_denominator`
* :c:func:`roothaan_hall_scf`
* :c:func:`run_cipsi`
* :c:func:`run_slave_main`
* :c:func:`run_stochastic_cipsi`
* :c:func:`zmq_pt2`
* :c:func:`zmq_selection`
.. c:function:: write_int:
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
subroutine write_int(iunit,value,label)
Write an integer value in output
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
Called by:
.. hlist::
:columns: 3
* :c:func:`dav_double_dressed`
* :c:func:`davidson_diag_csf_hjj`
* :c:func:`davidson_diag_hjj`
* :c:func:`davidson_diag_hjj_sjj`
* :c:func:`davidson_diag_nonsym_hjj`
* :c:func:`davidson_general`
* :c:func:`davidson_general_diag_dressed_ext_rout_nonsym_b1space`
* :c:func:`davidson_general_ext_rout`
* :c:func:`davidson_general_ext_rout_diag_dressed`
* :c:func:`davidson_general_ext_rout_dressed`
* :c:func:`davidson_general_ext_rout_nonsym_b1space`
* :c:func:`make_s2_eigenfunction`
* :c:data:`mo_num`
* :c:data:`n_act_orb`
* :c:data:`n_core_orb`
* :c:data:`n_del_orb`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`n_det_selectors`
* :c:data:`n_inact_orb`
* :c:data:`n_int`
* :c:data:`n_virt_orb`
* :c:data:`nthreads_davidson`
* :c:data:`nthreads_pt2`
* :c:data:`psi_cas`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_det_beta_unique`
* :c:data:`psi_det_size`
* :c:data:`pt2_f`
* :c:data:`pt2_n_teeth`
* :c:data:`qp_max_mem`
* :c:func:`remove_small_contributions`
* :c:func:`save_wavefunction_general`
* :c:func:`save_wavefunction_general_unormalized`
* :c:func:`save_wavefunction_specified`
* :c:func:`zmq_pt2`
.. c:function:: write_time:
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
subroutine write_time(iunit)
Write a time stamp in the output for chronological reconstruction
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
* :c:data:`output_wall_time_0`
Called by:
.. hlist::
:columns: 3
* :c:data:`ci_energy`
* :c:func:`damping_scf`
* :c:func:`dav_double_dressed`
* :c:func:`davidson_diag_csf_hjj`
* :c:func:`davidson_diag_hjj`
* :c:func:`davidson_diag_hjj_sjj`
* :c:func:`davidson_diag_nonsym_hjj`
* :c:func:`davidson_general`
* :c:func:`davidson_general_diag_dressed_ext_rout_nonsym_b1space`
* :c:func:`davidson_general_ext_rout`
* :c:func:`davidson_general_ext_rout_diag_dressed`
* :c:func:`davidson_general_ext_rout_dressed`
* :c:func:`davidson_general_ext_rout_nonsym_b1space`
* :c:func:`make_s2_eigenfunction`
* :c:func:`mo_as_eigvectors_of_mo_matrix`
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
* :c:func:`mo_coef_new_as_svd_vectors_of_mo_matrix_eig`
* :c:data:`n_det_generators`
* :c:data:`n_det_selectors`
* :c:data:`n_pts_charge`
* :c:data:`nucl_coord`
* :c:data:`nuclear_repulsion`
* :c:data:`prim_normalization_factor`
* :c:func:`roothaan_hall_scf`
* :c:data:`shell_normalization_factor`
Calls:
.. hlist::
:columns: 3
* :c:func:`cpu_time`
* :c:func:`print_memory_usage`
* :c:func:`wall_time`
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