LCPQ
/
qp2
mirror of https://github.com/QuantumPackage/qp2.git
9
1
Fork 0
Code Releases Activity
qp2/docs/source/modules/ezfio_files.rst

770 lines
19 KiB
ReStructuredText
Raw Normal View History

Develop (#15) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
2019-03-07 16:29:06 +01:00
.. _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*(128) :: 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:`mpi_initialized`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cartesian`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :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:`cas_bitmask`
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_direct_integrals`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`elec_num`
* :c:data:`energy_iterations`
* :c:data:`ezfio_work_dir`
* :c:data:`frozen_orb_scf`
* :c:data:`generators_bitmask`
* :c:data:`generators_bitmask_restart`
* :c:data:`h0_type`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_kinetic`
* :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_integrals_e_n`
* :c:data:`io_mo_integrals_kinetic`
* :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:`level_shift`
* :c:data:`max_dim_diis`
* :c:data:`mo_class`
* :c:data:`mo_coef`
* :c:data:`mo_guess_type`
* :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_erf`
* :c:data:`n_cas_bitmask`
* :c:data:`n_det`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_print_wf`
* :c:data:`n_generators_bitmask`
* :c:data:`n_generators_bitmask_restart`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`only_expected_s2`
* :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_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`psi_coef`
* :c:data:`psi_det`
* :c:data:`psi_det_size`
* :c:data:`pt2_iterations`
* :c:data:`pt2_max`
* :c:data:`pt2_relative_error`
* :c:data:`qp_stop_filename`
* :c:data:`read_wf`
* :c:data:`s2_eig`
* :c:data:`scf_algorithm`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`used_weight`
* :c:data:`variance_max`
.. c:var:: ezfio_work_dir
File : :file:`ezfio_files/ezfio.irp.f`
.. code:: fortran
character*(128) :: ezfio_work_dir
EZFIO/work/
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
.. c:var:: file_lock
File : :file:`ezfio_files/lock.irp.f`
.. code:: fortran
integer(omp_lock_kind) :: file_lock
OpenMP Lock for I/O
.. 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:`ao_cartesian`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ci_energy`
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_direct_integrals`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`energy_iterations`
* :c:data:`frozen_orb_scf`
* :c:data:`h0_type`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_kinetic`
* :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_integrals_e_n`
* :c:data:`io_mo_integrals_kinetic`
* :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:`level_shift`
* :c:data:`max_dim_diis`
* :c:data:`mo_class`
* :c:data:`mo_guess_type`
* :c:data:`mo_integrals_threshold`
* :c:data:`mu_erf`
* :c:data:`n_det_generators`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_print_wf`
* :c:data:`n_det_selectors`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`nuclear_repulsion`
* :c:data:`only_expected_s2`
* :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_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`pt2_iterations`
* :c:data:`pt2_max`
* :c:data:`pt2_relative_error`
* :c:data:`read_wf`
* :c:data:`s2_eig`
* :c:data:`scf_algorithm`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`used_weight`
* :c:data:`variance_max`
.. 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:`ao_cartesian`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ci_energy`
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_direct_integrals`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`energy_iterations`
* :c:data:`frozen_orb_scf`
* :c:data:`h0_type`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_kinetic`
* :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_integrals_e_n`
* :c:data:`io_mo_integrals_kinetic`
* :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:`level_shift`
* :c:data:`max_dim_diis`
* :c:data:`mo_class`
* :c:data:`mo_guess_type`
* :c:data:`mo_integrals_threshold`
* :c:data:`mu_erf`
* :c:data:`n_det_generators`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_print_wf`
* :c:data:`n_det_selectors`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`nuclear_repulsion`
* :c:data:`only_expected_s2`
* :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_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`pt2_iterations`
* :c:data:`pt2_max`
* :c:data:`pt2_relative_error`
* :c:data:`read_wf`
* :c:data:`s2_eig`
* :c:data:`scf_algorithm`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`used_weight`
* :c:data:`variance_max`
.. c:var:: qp_kill_filename
File : :file:`ezfio_files/qp_stop.irp.f`
.. code:: fortran
character*(128) :: qp_stop_filename
character*(128) :: 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*(128) :: qp_stop_filename
character*(128) :: 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*(128) :: qp_stop_filename
character*(128) :: 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:: 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:: 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:`ci_energy`
* :c:func:`damping_scf`
* :c:func:`davidson_diag_hjj_sjj`
* :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:`davidson_diag_hjj_sjj`
* :c:func:`make_s2_eigenfunction`
* :c:data:`mo_num`
* :c:data:`n_cas_bitmask`
* :c:data:`n_core_orb`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`n_det_selectors`
* :c:data:`n_generators_bitmask`
* :c:data:`n_generators_bitmask_restart`
* :c:data:`n_int`
* :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_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:`output_wall_time_0`
* :c:data:`mpi_master`
Called by:
.. hlist::
:columns: 3
* :c:data:`ao_cartesian`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ci_energy`
* :c:data:`correlation_energy_ratio_max`
* :c:func:`damping_scf`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_mo`
* :c:func:`davidson_diag_hjj_sjj`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_direct_integrals`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`energy_iterations`
* :c:data:`frozen_orb_scf`
* :c:data:`h0_type`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_kinetic`
* :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_integrals_e_n`
* :c:data:`io_mo_integrals_kinetic`
* :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:`level_shift`
* :c:func:`make_s2_eigenfunction`
* :c:data:`max_dim_diis`
* :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:data:`mo_class`
* :c:data:`mo_guess_type`
* :c:data:`mo_integrals_threshold`
* :c:data:`mu_erf`
* :c:data:`n_det_generators`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_print_wf`
* :c:data:`n_det_selectors`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`nuclear_repulsion`
* :c:data:`only_expected_s2`
* :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_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`pt2_iterations`
* :c:data:`pt2_max`
* :c:data:`pt2_relative_error`
* :c:data:`read_wf`
* :c:func:`roothaan_hall_scf`
* :c:data:`s2_eig`
* :c:data:`scf_algorithm`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`used_weight`
* :c:data:`variance_max`
Calls:
.. hlist::
:columns: 3
* :c:func:`cpu_time`
* :c:func:`print_memory_usage`
* :c:func:`wall_time`