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https://github.com/LCPQ/quantum_package
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92 lines
3.3 KiB
ReStructuredText
92 lines
3.3 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 file.
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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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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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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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.. NEEDED_MODULES file.
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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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`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
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Hartree Fock bit mask
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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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`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L50>`_
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Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
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`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_
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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#L62>`_
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Transform a bit string to a string for printing
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`debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L117>`_
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None
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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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return the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2)
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list
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<== ipos ==>
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v
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string :|------------------------|-------------------------|------------------------|
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<==== bit_kind_size ====> <==== bit_kind_size ====> <==== bit_kind_size ====>
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{ iint } { iint } { iint }
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