502 lines
18 KiB
ReStructuredText
502 lines
18 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
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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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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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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
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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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`broadcast_chunks_bit_kind <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/mpi.irp.f#L21>`_
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Broadcast with chunks of ~2GB
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`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L365>`_
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Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
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`closed_shell_ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L702>`_
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Undocumented
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`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L629>`_
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Core + deleted orbitals bitmask
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`core_inact_act_bitmask_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L46>`_
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Undocumented
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`core_inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L597>`_
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Reunion of the inactive 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#L18>`_
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Bitmask to include all possible MOs
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`full_ijkl_bitmask_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L35>`_
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Undocumented
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`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L256>`_
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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#L185>`_
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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#L71>`_
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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#L646>`_
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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#L419>`_
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inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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n_inact_orb : Number of inactive orbitals
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virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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n_virt_orb : Number of virtual orbitals
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`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L596>`_
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Reunion of the inactive and virtual bitmasks
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`index_holes_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L260>`_
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Index of the holes in the generators_bitmasks
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`index_particl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L271>`_
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Index of the holes in the generators_bitmasks
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`initialize_bitmask_to_restart_ones <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L3>`_
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Initialization of the generators_bitmask to the restart bitmask
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`is_a_1h <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L499>`_
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Undocumented
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`is_a_1h1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L466>`_
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Undocumented
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`is_a_1h2p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L477>`_
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Undocumented
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`is_a_1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L510>`_
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Undocumented
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`is_a_2h <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L532>`_
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Undocumented
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`is_a_2h1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L488>`_
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Undocumented
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`is_a_2p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L521>`_
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Undocumented
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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#L212>`_
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logical function that returns True if the determinant 'key_in'
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belongs to the 2h-2p excitation class of the DDCI space
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this is calculated using the CAS_bitmask that defines the active
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orbital space, the inact_bitmasl that defines the inactive oribital space
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and the virt_bitmask that defines the virtual orbital space
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`is_i_in_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L543>`_
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Undocumented
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`is_the_hole_in_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/find_hole.irp.f#L1>`_
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Undocumented
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`is_the_particl_in_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/find_hole.irp.f#L29>`_
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Undocumented
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`list_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L680>`_
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list_act(i) = index of the ith active orbital
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.br
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list_act_reverse : reverse list of active orbitals
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list_act_reverse(i) = 0 ::> not an active
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list_act_reverse(i) = k ::> IS the kth active orbital
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`list_act_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L681>`_
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list_act(i) = index of the ith active orbital
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.br
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list_act_reverse : reverse list of active orbitals
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list_act_reverse(i) = 0 ::> not an active
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list_act_reverse(i) = k ::> IS the kth active orbital
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`list_core <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L611>`_
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List of the core orbitals that are never excited in post CAS method
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`list_core_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L511>`_
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Undocumented
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`list_core_inact_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L566>`_
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Undocumented
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`list_core_inact_act_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L567>`_
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Undocumented
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`list_core_inact_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L512>`_
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Undocumented
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`list_core_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L612>`_
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List of the core orbitals that are never excited in post CAS method
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`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L470>`_
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list_inact : List of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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list_virt : List of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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list_inact_reverse : reverse list of inactive orbitals
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list_inact_reverse(i) = 0 ::> not an inactive
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list_inact_reverse(i) = k ::> IS the kth inactive
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list_virt_reverse : reverse list of virtual orbitals
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list_virt_reverse(i) = 0 ::> not an virtual
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list_virt_reverse(i) = k ::> IS the kth virtual
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`list_inact_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L472>`_
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list_inact : List of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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list_virt : List of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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list_inact_reverse : reverse list of inactive orbitals
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list_inact_reverse(i) = 0 ::> not an inactive
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list_inact_reverse(i) = k ::> IS the kth inactive
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list_virt_reverse : reverse list of virtual orbitals
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list_virt_reverse(i) = 0 ::> not an virtual
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list_virt_reverse(i) = k ::> IS the kth virtual
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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#L471>`_
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list_inact : List of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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list_virt : List of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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list_inact_reverse : reverse list of inactive orbitals
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list_inact_reverse(i) = 0 ::> not an inactive
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list_inact_reverse(i) = k ::> IS the kth inactive
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list_virt_reverse : reverse list of virtual orbitals
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list_virt_reverse(i) = 0 ::> not an virtual
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list_virt_reverse(i) = k ::> IS the kth virtual
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`list_virt_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L473>`_
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list_inact : List of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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list_virt : List of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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list_inact_reverse : reverse list of inactive orbitals
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list_inact_reverse(i) = 0 ::> not an inactive
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list_inact_reverse(i) = k ::> IS the kth inactive
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list_virt_reverse : reverse list of virtual orbitals
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list_virt_reverse(i) = 0 ::> not an virtual
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list_virt_reverse(i) = k ::> IS the kth virtual
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`modify_bitmasks_for_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L25>`_
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modify the generators_bitmask in order that one can only excite
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the electrons occupying i_hole
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`modify_bitmasks_for_hole_in_out <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L60>`_
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modify the generators_bitmask in order that one can only excite
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the electrons occupying i_hole
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`modify_bitmasks_for_particl <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L83>`_
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modify the generators_bitmask in order that one can only excite
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the electrons to the orbital i_part
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`mpi_bit_kind <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/mpi.irp.f#L1>`_
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MPI bit kind type
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`n_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L667>`_
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number of active orbitals
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`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L324>`_
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Number of bitmasks for CAS
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`n_core_inact_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L552>`_
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Reunion of the core, inactive and active bitmasks
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`n_core_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L529>`_
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Undocumented
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`n_core_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L630>`_
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Core + deleted orbitals bitmask
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`n_core_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L725>`_
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Undocumented
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`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L97>`_
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Number of bitmasks for generators
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`n_generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L140>`_
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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#L421>`_
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inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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n_inact_orb : Number of inactive orbitals
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virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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n_virt_orb : Number of virtual orbitals
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`n_inact_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L730>`_
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Undocumented
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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#L422>`_
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inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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n_inact_orb : Number of inactive orbitals
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virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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n_virt_orb : Number of virtual orbitals
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`n_virt_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L735>`_
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Undocumented
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`number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L2>`_
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Function that returns the number of holes in the inact space
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`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L408>`_
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function that returns the number of holes in the inact space
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`number_of_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L107>`_
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function that returns the number of particles in the virtual space
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`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L438>`_
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function that returns the number of particles in the inact space
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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_generators_bitmasks_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L169>`_
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Undocumented
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`print_generators_bitmasks_holes_for_one_generator <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L213>`_
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Undocumented
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`print_generators_bitmasks_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L191>`_
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Undocumented
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`print_generators_bitmasks_particles_for_one_generator <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L236>`_
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Undocumented
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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#L89>`_
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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#L583>`_
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Reunion of the inactive, active and virtual bitmasks
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`reunion_of_cas_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L712>`_
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Reunion of the inactive, active and virtual bitmasks
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`reunion_of_core_inact_act_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L551>`_
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Reunion of the core, inactive and active bitmasks
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`reunion_of_core_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L538>`_
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Reunion of the core and inactive and virtual bitmasks
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`set_bitmask_hole_as_input <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L144>`_
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set the generators_bitmask for the holes
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as the input_bimask
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`set_bitmask_particl_as_input <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L119>`_
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set the generators_bitmask for the particles
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as the input_bimask
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`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L655>`_
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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#L420>`_
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inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
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in post CAS methods
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n_inact_orb : Number of inactive orbitals
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virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
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in post CAS methods
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n_virt_orb : Number of virtual orbitals
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`virt_bitmask_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L57>`_
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Undocumented
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