mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 23:22:18 +02:00
.. | ||
tests | ||
ASSUMPTIONS.rst | ||
bitmasks_module.f90 | ||
bitmasks_routines.irp.f | ||
bitmasks.irp.f | ||
Makefile | ||
NEEDED_MODULES | ||
README.rst |
============== 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 file. ``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 .. NEEDED_MODULES file. * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int,4) ]/;" >`_ Bitmask to include all possible MOs `hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]/;" >`_ Hartree Fock bit mask `n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_int ]/;" >`_ Number of 64-bit integers needed to represent determinants as binary strings `ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]/;" >`_ Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask `bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L/subroutine bitstring_to_hexa( output, string, Nint )/;" >`_ 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#L/subroutine bitstring_to_list( string, list, n_elements, Nint)/;" >`_ 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#L/subroutine bitstring_to_str( output, string, Nint )/;" >`_ Transform a bit string to a string for printing `list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L/subroutine list_to_bitstring( string, list, n_elements, Nint)/;" >`_ return the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2) list <== ipos ==> | v string :|------------------------|-------------------------|------------------------| <==== bit_kind_size ====> <==== bit_kind_size ====> <==== bit_kind_size ====> { iint } { iint } { iint }