mirror of
https://github.com/LCPQ/quantum_package
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223 lines
7.3 KiB
ReStructuredText
223 lines
7.3 KiB
ReStructuredText
==============
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Bitmask Module
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==============
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The central part of this module is the ``bitmasks_module.f90`` file. It contains
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the constants that will be used to define on which kind of integer the bitmasks
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will be defined.
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In the program, when an integer ``X`` is used to represent a bit string (like a determinant
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for example), it should be defined as, for example:
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.. code-block:: fortran
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use bitmasks
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integer(bit_kind) :: X
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The ``bitmasks_routines.irp.f`` contains helper routines to manipulate bitmassk, like
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transforming a bit string to a list of integers for example.
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Assumptions
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===========
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
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``bit_kind_shift``, ``bit_kind_size`` and ``bit_kind`` are coherent:
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.. code_block:: fortran
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2**bit_kind_shift = bit_kind_size
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bit_kind = bit_kind_size / 8
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_
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Transform a bit string to a string in hexadecimal format for printing
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`bitstring_to_list <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L1>`_
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Gives the inidices(+1) of the bits set to 1 in the bit string
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`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L65>`_
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Transform a bit string to a string for printing
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`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L220>`_
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Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
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`cis_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
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Bitmask to include all possible single excitations from Hartree-Fock
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`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L347>`_
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Reunion of the inactive, active and virtual bitmasks
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`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_
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Subroutine to print the content of a determinant in '+-' notation and
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hexadecimal representation.
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`debug_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L155>`_
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Subroutine to print the content of a determinant in '+-' notation and
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hexadecimal representation.
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`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
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Bitmask to include all possible MOs
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`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L147>`_
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Bitmasks for generator determinants.
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(N_int, alpha/beta, hole/particle, generator).
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.br
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3rd index is :
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.br
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* 1 : hole for single exc
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.br
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* 2 : particle for single exc
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.br
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* 3 : hole for 1st exc of double
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.br
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* 4 : particle for 1st exc of double
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.br
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* 5 : hole for 2nd exc of double
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.br
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* 6 : particle for 2nd exc of double
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.br
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`generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L103>`_
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Bitmasks for generator determinants.
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(N_int, alpha/beta, hole/particle, generator).
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.br
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3rd index is :
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.br
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* 1 : hole for single exc
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.br
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* 2 : particle for single exc
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.br
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* 3 : hole for 1st exc of double
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.br
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* 4 : particle for 1st exc of double
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.br
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* 5 : hole for 2nd exc of double
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.br
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* 6 : particle for 2nd exc of double
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.br
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`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L44>`_
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Hartree Fock bit mask
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`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L361>`_
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Current bitmask for the generators
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`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L251>`_
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Bitmasks for the inactive orbitals that are excited in post CAS method
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`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L335>`_
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Reunion of the inactive and virtual bitmasks
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`is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
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Undocumented
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`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L301>`_
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Undocumented
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`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
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Returns the physical string "string(N_int,2)" from the array of
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occupations "list(N_int*bit_kind_size,2)
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`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L302>`_
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Undocumented
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`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L190>`_
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Number of bitmasks for CAS
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`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_
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Number of bitmasks for generators
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`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L253>`_
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Bitmasks for the inactive orbitals that are excited in post CAS method
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`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
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Number of 64-bit integers needed to represent determinants as binary strings
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`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L254>`_
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Bitmasks for the inactive orbitals that are excited in post CAS method
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`number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_
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Undocumented
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`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L394>`_
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Undocumented
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`number_of_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L103>`_
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Undocumented
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`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L422>`_
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Undocumented
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`print_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L138>`_
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Subroutine to print the content of a determinant using the '+-' notation
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`print_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L171>`_
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Subroutine to print the content of a determinant using the '+-' notation
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`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L62>`_
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Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
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`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L322>`_
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Reunion of the inactive, active and virtual bitmasks
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`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L370>`_
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Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
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`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L252>`_
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Bitmasks for the inactive orbitals that are excited in post CAS method
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