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quantum_package/docs/source/modules/bitmask.rst
Anthony Scemama fd93373543 Working on doc
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.. _bitmask:
.. program:: bitmask
.. default-role:: option
==============
bitmask module
==============
The central part of this module is the :file:`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, to represent a determinant as a pair of bitstrings,
the determinant should be defined as
.. code-block:: fortran
use bitmasks
integer(bit_kind) :: determinant(N_int,2)
:file:`bitmasks_routines.irp.f` contains helper routines to manipulate bitmask, like
transforming a bit string to a list of integers for example.
`bit_kind_shift`, `bit_kind_size` and `bit_kind` are supposed to be consistent::
2**bit_kind_shift = bit_kind_size
bit_kind = bit_kind_size / 8
For an example of how to use the bitmaks, see the file :file:`example.irp.f`.
Providers
---------
.. c:var:: cas_bitmask
.. code:: text
integer(bit_kind), allocatable :: cas_bitmask (N_int,2,N_cas_bitmask)
File: :file:`bitmasks.irp.f`
Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
.. c:var:: closed_shell_ref_bitmask
.. code:: text
integer(bit_kind), allocatable :: closed_shell_ref_bitmask (N_int,2)
File: :file:`bitmasks.irp.f`
.. c:var:: core_bitmask
.. code:: text
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
integer :: n_core_orb
File: :file:`bitmasks.irp.f`
Core + deleted orbitals bitmask
.. c:var:: core_inact_act_bitmask_4
.. code:: text
integer(bit_kind), allocatable :: core_inact_act_bitmask_4 (N_int,4)
File: :file:`bitmasks.irp.f`
.. c:var:: core_inact_virt_bitmask
.. code:: text
integer(bit_kind), allocatable :: inact_virt_bitmask (N_int,2)
integer(bit_kind), allocatable :: core_inact_virt_bitmask (N_int,2)
File: :file:`bitmasks.irp.f`
Reunion of the inactive and virtual bitmasks
.. c:var:: full_ijkl_bitmask
.. code:: text
integer(bit_kind), allocatable :: full_ijkl_bitmask (N_int)
File: :file:`bitmasks.irp.f`
Bitmask to include all possible MOs
.. c:var:: full_ijkl_bitmask_4
.. code:: text
integer(bit_kind), allocatable :: full_ijkl_bitmask_4 (N_int,4)
File: :file:`bitmasks.irp.f`
.. c:var:: generators_bitmask
.. code:: text
integer(bit_kind), allocatable :: generators_bitmask (N_int,2,6,N_generators_bitmask)
File: :file:`bitmasks.irp.f`
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
3rd index is :
* 1 : hole for single exc
* 2 : particle for single exc
* 3 : hole for 1st exc of double
* 4 : particle for 1st exc of double
* 5 : hole for 2nd exc of double
* 6 : particle for 2nd exc of double
.. c:var:: generators_bitmask_restart
.. code:: text
integer(bit_kind), allocatable :: generators_bitmask_restart (N_int,2,6,N_generators_bitmask_restart)
File: :file:`bitmasks.irp.f`
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
3rd index is :
* 1 : hole for single exc
* 2 : particle for single exc
* 3 : hole for 1st exc of double
* 4 : particle for 1st exc of double
* 5 : hole for 2nd exc of double
* 6 : particle for 2nd exc of double
.. c:var:: hf_bitmask
.. code:: text
integer(bit_kind), allocatable :: hf_bitmask (N_int,2)
File: :file:`bitmasks.irp.f`
Hartree Fock bit mask
.. c:var:: i_bitmask_gen
.. code:: text
integer :: i_bitmask_gen
File: :file:`bitmasks.irp.f`
Current bitmask for the generators
.. c:var:: inact_bitmask
.. code:: text
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
integer :: n_inact_orb
integer :: n_virt_orb
File: :file:`bitmasks.irp.f`
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited in post CAS methods n_inact_orb : Number of inactive orbitals virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons in post CAS methods n_virt_orb : Number of virtual orbitals
.. c:var:: inact_virt_bitmask
.. code:: text
integer(bit_kind), allocatable :: inact_virt_bitmask (N_int,2)
integer(bit_kind), allocatable :: core_inact_virt_bitmask (N_int,2)
File: :file:`bitmasks.irp.f`
Reunion of the inactive and virtual bitmasks
.. c:var:: index_holes_bitmask
.. code:: text
integer, allocatable :: index_holes_bitmask (3)
File: :file:`modify_bitmasks.irp.f`
Index of the holes in the generators_bitmasks
.. c:var:: index_particl_bitmask
.. code:: text
integer, allocatable :: index_particl_bitmask (3)
File: :file:`modify_bitmasks.irp.f`
Index of the holes in the generators_bitmasks
.. c:var:: list_act
.. code:: text
integer, allocatable :: list_act (n_act_orb)
integer, allocatable :: list_act_reverse (mo_num)
File: :file:`bitmasks.irp.f`
list_act(i) = index of the ith active orbital
list_act_reverse : reverse list of active orbitals list_act_reverse(i) = 0 ::> not an active list_act_reverse(i) = k ::> IS the kth active orbital
.. c:var:: list_act_reverse
.. code:: text
integer, allocatable :: list_act (n_act_orb)
integer, allocatable :: list_act_reverse (mo_num)
File: :file:`bitmasks.irp.f`
list_act(i) = index of the ith active orbital
list_act_reverse : reverse list of active orbitals list_act_reverse(i) = 0 ::> not an active list_act_reverse(i) = k ::> IS the kth active orbital
.. c:var:: list_core
.. code:: text
integer, allocatable :: list_core (n_core_orb)
integer, allocatable :: list_core_reverse (mo_num)
File: :file:`bitmasks.irp.f`
List of the core orbitals that are never excited in post CAS method
.. c:var:: list_core_inact
.. code:: text
integer, allocatable :: list_core_inact (n_core_inact_orb)
integer, allocatable :: list_core_inact_reverse (mo_num)
File: :file:`bitmasks.irp.f`
.. c:var:: list_core_inact_act
.. code:: text
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
integer, allocatable :: list_core_inact_act_reverse (mo_num)
File: :file:`bitmasks.irp.f`
.. c:var:: list_core_inact_act_reverse
.. code:: text
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
integer, allocatable :: list_core_inact_act_reverse (mo_num)
File: :file:`bitmasks.irp.f`
.. c:var:: list_core_inact_reverse
.. code:: text
integer, allocatable :: list_core_inact (n_core_inact_orb)
integer, allocatable :: list_core_inact_reverse (mo_num)
File: :file:`bitmasks.irp.f`
.. c:var:: list_core_reverse
.. code:: text
integer, allocatable :: list_core (n_core_orb)
integer, allocatable :: list_core_reverse (mo_num)
File: :file:`bitmasks.irp.f`
List of the core orbitals that are never excited in post CAS method
.. c:var:: list_inact
.. code:: text
integer, allocatable :: list_inact (n_inact_orb)
integer, allocatable :: list_virt (n_virt_orb)
integer, allocatable :: list_inact_reverse (mo_num)
integer, allocatable :: list_virt_reverse (mo_num)
File: :file:`bitmasks.irp.f`
list_inact : List of the inactive orbitals which are supposed to be doubly excited in post CAS methods list_virt : List of vritual orbitals which are supposed to be recieve electrons in post CAS methods list_inact_reverse : reverse list of inactive orbitals list_inact_reverse(i) = 0 ::> not an inactive list_inact_reverse(i) = k ::> IS the kth inactive list_virt_reverse : reverse list of virtual orbitals list_virt_reverse(i) = 0 ::> not an virtual list_virt_reverse(i) = k ::> IS the kth virtual
.. c:var:: list_inact_reverse
.. code:: text
integer, allocatable :: list_inact (n_inact_orb)
integer, allocatable :: list_virt (n_virt_orb)
integer, allocatable :: list_inact_reverse (mo_num)
integer, allocatable :: list_virt_reverse (mo_num)
File: :file:`bitmasks.irp.f`
list_inact : List of the inactive orbitals which are supposed to be doubly excited in post CAS methods list_virt : List of vritual orbitals which are supposed to be recieve electrons in post CAS methods list_inact_reverse : reverse list of inactive orbitals list_inact_reverse(i) = 0 ::> not an inactive list_inact_reverse(i) = k ::> IS the kth inactive list_virt_reverse : reverse list of virtual orbitals list_virt_reverse(i) = 0 ::> not an virtual list_virt_reverse(i) = k ::> IS the kth virtual
.. c:var:: list_virt
.. code:: text
integer, allocatable :: list_inact (n_inact_orb)
integer, allocatable :: list_virt (n_virt_orb)
integer, allocatable :: list_inact_reverse (mo_num)
integer, allocatable :: list_virt_reverse (mo_num)
File: :file:`bitmasks.irp.f`
list_inact : List of the inactive orbitals which are supposed to be doubly excited in post CAS methods list_virt : List of vritual orbitals which are supposed to be recieve electrons in post CAS methods list_inact_reverse : reverse list of inactive orbitals list_inact_reverse(i) = 0 ::> not an inactive list_inact_reverse(i) = k ::> IS the kth inactive list_virt_reverse : reverse list of virtual orbitals list_virt_reverse(i) = 0 ::> not an virtual list_virt_reverse(i) = k ::> IS the kth virtual
.. c:var:: list_virt_reverse
.. code:: text
integer, allocatable :: list_inact (n_inact_orb)
integer, allocatable :: list_virt (n_virt_orb)
integer, allocatable :: list_inact_reverse (mo_num)
integer, allocatable :: list_virt_reverse (mo_num)
File: :file:`bitmasks.irp.f`
list_inact : List of the inactive orbitals which are supposed to be doubly excited in post CAS methods list_virt : List of vritual orbitals which are supposed to be recieve electrons in post CAS methods list_inact_reverse : reverse list of inactive orbitals list_inact_reverse(i) = 0 ::> not an inactive list_inact_reverse(i) = k ::> IS the kth inactive list_virt_reverse : reverse list of virtual orbitals list_virt_reverse(i) = 0 ::> not an virtual list_virt_reverse(i) = k ::> IS the kth virtual
.. c:var:: mpi_bit_kind
.. code:: text
integer :: mpi_bit_kind
File: :file:`mpi.irp.f`
MPI bit kind type
.. c:var:: n_act_orb
.. code:: text
integer :: n_act_orb
File: :file:`bitmasks.irp.f`
number of active orbitals
.. c:var:: n_cas_bitmask
.. code:: text
integer :: n_cas_bitmask
File: :file:`bitmasks.irp.f`
Number of bitmasks for CAS
.. c:var:: n_core_inact_act_orb
.. code:: text
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
integer :: n_core_inact_act_orb
File: :file:`bitmasks.irp.f`
Reunion of the core, inactive and active bitmasks
.. c:var:: n_core_inact_orb
.. code:: text
integer :: n_core_inact_orb
File: :file:`bitmasks.irp.f`
.. c:var:: n_core_orb
.. code:: text
integer(bit_kind), allocatable :: core_bitmask (N_int,2)
integer :: n_core_orb
File: :file:`bitmasks.irp.f`
Core + deleted orbitals bitmask
.. c:var:: n_core_orb_allocate
.. code:: text
integer :: n_core_orb_allocate
File: :file:`bitmasks.irp.f`
.. c:var:: n_generators_bitmask
.. code:: text
integer :: n_generators_bitmask
File: :file:`bitmasks.irp.f`
Number of bitmasks for generators
.. c:var:: n_generators_bitmask_restart
.. code:: text
integer :: n_generators_bitmask_restart
File: :file:`bitmasks.irp.f`
Number of bitmasks for generators
.. c:var:: n_inact_orb
.. code:: text
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
integer :: n_inact_orb
integer :: n_virt_orb
File: :file:`bitmasks.irp.f`
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited in post CAS methods n_inact_orb : Number of inactive orbitals virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons in post CAS methods n_virt_orb : Number of virtual orbitals
.. c:var:: n_inact_orb_allocate
.. code:: text
integer :: n_inact_orb_allocate
File: :file:`bitmasks.irp.f`
.. c:var:: n_int
.. code:: text
integer :: n_int
File: :file:`bitmasks.irp.f`
Number of 64-bit integers needed to represent determinants as binary strings
.. c:var:: n_virt_orb
.. code:: text
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
integer :: n_inact_orb
integer :: n_virt_orb
File: :file:`bitmasks.irp.f`
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited in post CAS methods n_inact_orb : Number of inactive orbitals virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons in post CAS methods n_virt_orb : Number of virtual orbitals
.. c:var:: n_virt_orb_allocate
.. code:: text
integer :: n_virt_orb_allocate
File: :file:`bitmasks.irp.f`
.. c:var:: ref_bitmask
.. code:: text
integer(bit_kind), allocatable :: ref_bitmask (N_int,2)
File: :file:`bitmasks.irp.f`
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
.. c:var:: reunion_of_bitmask
.. code:: text
integer(bit_kind), allocatable :: reunion_of_bitmask (N_int,2)
File: :file:`bitmasks.irp.f`
Reunion of the inactive, active and virtual bitmasks
.. c:var:: reunion_of_cas_inact_bitmask
.. code:: text
integer(bit_kind), allocatable :: reunion_of_cas_inact_bitmask (N_int,2)
File: :file:`bitmasks.irp.f`
Reunion of the inactive, active and virtual bitmasks
.. c:var:: reunion_of_core_inact_act_bitmask
.. code:: text
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
integer :: n_core_inact_act_orb
File: :file:`bitmasks.irp.f`
Reunion of the core, inactive and active bitmasks
.. c:var:: reunion_of_core_inact_bitmask
.. code:: text
integer(bit_kind), allocatable :: reunion_of_core_inact_bitmask (N_int,2)
File: :file:`bitmasks.irp.f`
Reunion of the core and inactive and virtual bitmasks
.. c:var:: unpaired_alpha_electrons
.. code:: text
integer(bit_kind), allocatable :: unpaired_alpha_electrons (N_int)
File: :file:`bitmasks.irp.f`
Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
.. c:var:: virt_bitmask
.. code:: text
integer(bit_kind), allocatable :: inact_bitmask (N_int,2)
integer(bit_kind), allocatable :: virt_bitmask (N_int,2)
integer :: n_inact_orb
integer :: n_virt_orb
File: :file:`bitmasks.irp.f`
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited in post CAS methods n_inact_orb : Number of inactive orbitals virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons in post CAS methods n_virt_orb : Number of virtual orbitals
.. c:var:: virt_bitmask_4
.. code:: text
integer(bit_kind), allocatable :: virt_bitmask_4 (N_int,4)
File: :file:`bitmasks.irp.f`
Subroutines / functions
-----------------------
.. c:function:: bitstring_to_hexa
.. code:: text
subroutine bitstring_to_hexa( output, string, Nint )
File: :file:`bitmasks_routines.irp.f`
Transform a bit string to a string in hexadecimal format for printing
.. c:function:: bitstring_to_list
.. code:: text
subroutine bitstring_to_list( string, list, n_elements, Nint)
File: :file:`bitmasks_routines.irp.f`
Gives the inidices(+1) of the bits set to 1 in the bit string
.. c:function:: bitstring_to_str
.. code:: text
subroutine bitstring_to_str( output, string, Nint )
File: :file:`bitmasks_routines.irp.f`
Transform a bit string to a string for printing
.. c:function:: broadcast_chunks_bit_kind
.. code:: text
subroutine broadcast_chunks_bit_kind(A, LDA)
File: :file:`mpi.irp.f`
Broadcast with chunks of ~2GB
.. c:function:: clear_bit_to_integer
.. code:: text
subroutine clear_bit_to_integer(i_physical,key,Nint)
File: :file:`bitmasks_routines.irp.f`
set to 0 the bit number i_physical in the bitstring key
.. c:function:: debug_det
.. code:: text
subroutine debug_det(string,Nint)
File: :file:`bitmasks_routines.irp.f`
Subroutine to print the content of a determinant in '+-' notation and hexadecimal representation.
.. c:function:: debug_spindet
.. code:: text
subroutine debug_spindet(string,Nint)
File: :file:`bitmasks_routines.irp.f`
Subroutine to print the content of a determinant in '+-' notation and hexadecimal representation.
.. c:function:: example_bitmask
.. code:: text
subroutine example_bitmask
File: :file:`example.irp.f`
subroutine that illustrates the main features available in bitmask
.. c:function:: initialize_bitmask_to_restart_ones
.. code:: text
subroutine initialize_bitmask_to_restart_ones
File: :file:`modify_bitmasks.irp.f`
Initialization of the generators_bitmask to the restart bitmask
.. c:function:: is_a_1h
.. code:: text
logical function is_a_1h(key_in)
File: :file:`bitmask_cas_routines.irp.f`
.. c:function:: is_a_1h1p
.. code:: text
logical function is_a_1h1p(key_in)
File: :file:`bitmask_cas_routines.irp.f`
.. c:function:: is_a_1h2p
.. code:: text
logical function is_a_1h2p(key_in)
File: :file:`bitmask_cas_routines.irp.f`
.. c:function:: is_a_1p
.. code:: text
logical function is_a_1p(key_in)
File: :file:`bitmask_cas_routines.irp.f`
.. c:function:: is_a_2h
.. code:: text
logical function is_a_2h(key_in)
File: :file:`bitmask_cas_routines.irp.f`
.. c:function:: is_a_2h1p
.. code:: text
logical function is_a_2h1p(key_in)
File: :file:`bitmask_cas_routines.irp.f`
.. c:function:: is_a_2p
.. code:: text
logical function is_a_2p(key_in)
File: :file:`bitmask_cas_routines.irp.f`
.. c:function:: is_a_two_holes_two_particles
.. code:: text
logical function is_a_two_holes_two_particles(key_in)
File: :file:`bitmask_cas_routines.irp.f`
logical function that returns True if the determinant 'key_in' belongs to the 2h-2p excitation class of the DDCI space this is calculated using the CAS_bitmask that defines the active orbital space, the inact_bitmasl that defines the inactive oribital space and the virt_bitmask that defines the virtual orbital space
.. c:function:: is_i_in_virtual
.. code:: text
logical function is_i_in_virtual(i)
File: :file:`bitmask_cas_routines.irp.f`
.. c:function:: is_the_hole_in_det
.. code:: text
logical function is_the_hole_in_det(key_in,ispin,i_hole)
File: :file:`find_hole.irp.f`
.. c:function:: is_the_particl_in_det
.. code:: text
logical function is_the_particl_in_det(key_in,ispin,i_particl)
File: :file:`find_hole.irp.f`
.. c:function:: list_to_bitstring
.. code:: text
subroutine list_to_bitstring( string, list, n_elements, Nint)
File: :file:`bitmasks_routines.irp.f`
Returns the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2)
.. c:function:: modify_bitmasks_for_hole
.. code:: text
subroutine modify_bitmasks_for_hole(i_hole)
File: :file:`modify_bitmasks.irp.f`
modify the generators_bitmask in order that one can only excite the electrons occupying i_hole
.. c:function:: modify_bitmasks_for_hole_in_out
.. code:: text
subroutine modify_bitmasks_for_hole_in_out(i_hole)
File: :file:`modify_bitmasks.irp.f`
modify the generators_bitmask in order that one can only excite the electrons occupying i_hole
.. c:function:: modify_bitmasks_for_particl
.. code:: text
subroutine modify_bitmasks_for_particl(i_part)
File: :file:`modify_bitmasks.irp.f`
modify the generators_bitmask in order that one can only excite the electrons to the orbital i_part
.. c:function:: number_of_holes
.. code:: text
integer function number_of_holes(key_in)
File: :file:`bitmask_cas_routines.irp.f`
Function that returns the number of holes in the inact space
.. c:function:: number_of_holes_verbose
.. code:: text
integer function number_of_holes_verbose(key_in)
File: :file:`bitmask_cas_routines.irp.f`
function that returns the number of holes in the inact space
.. c:function:: number_of_particles
.. code:: text
integer function number_of_particles(key_in)
File: :file:`bitmask_cas_routines.irp.f`
function that returns the number of particles in the virtual space
.. c:function:: number_of_particles_verbose
.. code:: text
integer function number_of_particles_verbose(key_in)
File: :file:`bitmask_cas_routines.irp.f`
function that returns the number of particles in the inact space
.. c:function:: print_det
.. code:: text
subroutine print_det(string,Nint)
File: :file:`bitmasks_routines.irp.f`
Subroutine to print the content of a determinant using the '+-' notation
.. c:function:: print_generators_bitmasks_holes
.. code:: text
subroutine print_generators_bitmasks_holes
File: :file:`modify_bitmasks.irp.f`
.. c:function:: print_generators_bitmasks_holes_for_one_generator
.. code:: text
subroutine print_generators_bitmasks_holes_for_one_generator(i_gen)
File: :file:`modify_bitmasks.irp.f`
.. c:function:: print_generators_bitmasks_particles
.. code:: text
subroutine print_generators_bitmasks_particles
File: :file:`modify_bitmasks.irp.f`
.. c:function:: print_generators_bitmasks_particles_for_one_generator
.. code:: text
subroutine print_generators_bitmasks_particles_for_one_generator(i_gen)
File: :file:`modify_bitmasks.irp.f`
.. c:function:: print_spindet
.. code:: text
subroutine print_spindet(string,Nint)
File: :file:`bitmasks_routines.irp.f`
Subroutine to print the content of a determinant using the '+-' notation
.. c:function:: set_bit_to_integer
.. code:: text
subroutine set_bit_to_integer(i_physical,key,Nint)
File: :file:`bitmasks_routines.irp.f`
set to 1 the bit number i_physical in the bitstring key
.. c:function:: set_bitmask_hole_as_input
.. code:: text
subroutine set_bitmask_hole_as_input(input_bimask)
File: :file:`modify_bitmasks.irp.f`
set the generators_bitmask for the holes as the input_bimask
.. c:function:: set_bitmask_particl_as_input
.. code:: text
subroutine set_bitmask_particl_as_input(input_bimask)
File: :file:`modify_bitmasks.irp.f`
set the generators_bitmask for the particles as the input_bimask
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