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ezfio.irp.f | ||
get_unit_and_open.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
output.irp.f | ||
README.rst | ||
tree_dependency.png |
================== Ezfio_files Module ================== This modules essentially contains the name of the EZFIO directory in the ``ezfio_filename`` variable. This is read as the first argument of the command-line, or as the ``QP_INPUT`` environment variable. Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_ 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. `getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_ :f: file name .br :mode: 'R' : READ, UNFORMATTED 'W' : WRITE, UNFORMATTED 'r' : READ, FORMATTED 'w' : WRITE, FORMATTED 'a' : APPEND, FORMATTED 'x' : READ/WRITE, FORMATTED .br `output_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L1>`_ Output file for AO_Basis `output_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L21>`_ Output file for Bitmask `output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_ Output file for CAS_SD `output_cis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_ Output file for CIS `output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_ Output file for CISD `output_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_ Output file for CISD_selected `output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_ Initial CPU and wall times when printing in the output files `output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_ Output file for Determinants `output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_ Output file for Electrons `output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_ Output file for Ezfio_files `output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_ Output file for Full_CI `output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_ Output file for Generators_CAS `output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_ Output file for Generators_full `output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_ Output file for Hartree_Fock `output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_ Output file for Integrals_Bielec `output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_ Output file for Integrals_Monoelec `output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_ Output file for MO_Basis `output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_ Output file for MOGuess `output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_ Output file for MRCC_CASSD `output_mrcc_utils_new <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_ Output file for MRCC_Utils_new `output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_ Output file for Nuclei `output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_ Output file for Perturbation `output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_ Output file for Properties `output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_ Output file for Pseudo `output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_ Output file for Psiref_CAS `output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_ Output file for Psiref_Utils `output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_ Output file for QmcChem `output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_ Output file for Selectors_full `output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_ Output file for SingleRefMethod `output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L561>`_ Output file for Utils `output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L1>`_ Initial CPU and wall times when printing in the output files `write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_ Write an logical value in output `write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L58>`_ Write a double precision value in output `write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L73>`_ Write an integer value in output `write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L42>`_ Write a time stamp in the output for chronological reconstruction Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `MPI <http://github.com/LCPQ/quantum_package/tree/master/src/MPI>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_ 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. `ezfio_work_dir <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L36>`_ EZFIO/work/ `getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_ :f: file name .br :mode: 'R' : READ, UNFORMATTED 'W' : WRITE, UNFORMATTED 'r' : READ, FORMATTED 'w' : WRITE, FORMATTED 'a' : APPEND, FORMATTED 'x' : READ/WRITE, FORMATTED .br `output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_ Initial CPU and wall times when printing in the output files `output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L1>`_ Initial CPU and wall times when printing in the output files `write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L67>`_ Write an logical value in output `write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L31>`_ Write a double precision value in output `write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L49>`_ Write an integer value in output `write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L12>`_ Write a time stamp in the output for chronological reconstruction