mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-30 16:13:42 +02:00
.. | ||
.gitignore | ||
bitmask_cas_routines.irp.f | ||
bitmasks_module.f90 | ||
bitmasks_routines.irp.f | ||
bitmasks.ezfio_config | ||
bitmasks.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
tree_dependency.png |
============== Bitmask Module ============== The central part of this module is the ``bitmasks_module.f90`` file. It contains the constants that will be used to define on which kind of integer the bitmasks will be defined. In the program, when an integer ``X`` is used to represent a bit string (like a determinant for example), it should be defined as, for example: .. code-block:: fortran use bitmasks integer(bit_kind) :: X The ``bitmasks_routines.irp.f`` contains helper routines to manipulate bitmassk, like transforming a bit string to a list of integers for example. Assumptions =========== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. ``bit_kind_shift``, ``bit_kind_size`` and ``bit_kind`` are coherent: .. code_block:: fortran 2**bit_kind_shift = bit_kind_size bit_kind = bit_kind_size / 8 Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. .. image:: tree_dependency.png * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_ Transform a bit string to a string in hexadecimal format for printing `bitstring_to_list <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L1>`_ Gives the inidices(+1) of the bits set to 1 in the bit string `bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L65>`_ Transform a bit string to a string for printing `cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L173>`_ Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference) `cis_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_ Bitmask to include all possible single excitations from Hartree-Fock `debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_ Subroutine to print the content of a determinant in '+-' notation and hexadecimal representation. `debug_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L155>`_ Subroutine to print the content of a determinant in '+-' notation and hexadecimal representation. `full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_ Bitmask to include all possible MOs `generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L100>`_ Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator). .br 3rd index is : .br * 1 : hole for single exc .br * 2 : particle for single exc .br * 3 : hole for 1st exc of double .br * 4 : particle for 1st exc of double .br * 5 : hole for 2nd exc of double .br * 6 : particle for 2nd exc of double .br `hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L44>`_ Hartree Fock bit mask `i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L211>`_ Current bitmask for the generators `inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L193>`_ Bitmasks for the inactive orbitals that are excited in post CAS method `is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_ Undocumented `list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_ Returns the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2) `n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L143>`_ Number of bitmasks for CAS `n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_ Number of bitmasks for generators `n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_ Number of 64-bit integers needed to represent determinants as binary strings `number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_ Undocumented `number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L394>`_ Undocumented `number_of_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L103>`_ Undocumented `number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L422>`_ Undocumented `print_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L138>`_ Subroutine to print the content of a determinant using the '+-' notation `print_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L171>`_ Subroutine to print the content of a determinant using the '+-' notation `ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L62>`_ Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask `virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L194>`_ Bitmasks for the inactive orbitals that are excited in post CAS method