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Documented MOs
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* ``bit_kind_shift``, ``bit_kind_size`` and ``bit_kind`` are coherent::
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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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@ -2,6 +2,35 @@
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Bitmask Module
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Bitmask Module
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==============
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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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.. ASSUMPTIONS.rst file.
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* ``bit_kind_shift``, ``bit_kind_size`` and ``bit_kind`` are coherent::
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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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Needed Modules
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==============
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==============
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@ -12,7 +12,7 @@ END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int,4) ]
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BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int,4) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Bitmask to include all possible <ij|kl> integrals
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! Bitmask to include all possible MOs
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END_DOC
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END_DOC
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integer :: i,j,n
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integer :: i,j,n
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@ -34,7 +34,7 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
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allocate(mo_coef_new(ao_num_align,m),eigvalues(m))
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allocate(mo_coef_new(ao_num_align,m),eigvalues(m))
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mo_coef_new = mo_coef
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mo_coef_new = mo_coef
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call jacobi_lapack(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
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call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
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integer :: i
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integer :: i
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do i = 1, m
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do i = 1, m
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print*,'eigvalues(i) = ',eigvalues(i)
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print*,'eigvalues(i) = ',eigvalues(i)
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