Documented MOs

src/Bitmask/ASSUMPTIONS.rst

@@ -0,0 +1,6 @@
+* ``bit_kind_shift``, ``bit_kind_size`` and ``bit_kind`` are coherent::
+
+  2**bit_kind_shift = bit_kind_size
+  bit_kind = bit_kind_size / 8
+
+

src/Bitmask/README.rst

@@ -2,6 +2,35 @@
 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
+.. ASSUMPTIONS.rst file.
+
+* ``bit_kind_shift``, ``bit_kind_size`` and ``bit_kind`` are coherent::
+
+  2**bit_kind_shift = bit_kind_size
+  bit_kind = bit_kind_size / 8
+
+
+
 
 Needed Modules
 ==============

src/Bitmask/bitmasks.irp.f

@@ -12,7 +12,7 @@ END_PROVIDER
 BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int,4) ]
   implicit none
   BEGIN_DOC
-  ! Bitmask to include all possible <ij|kl> integrals
+  ! Bitmask to include all possible MOs
   END_DOC
   
   integer                        :: i,j,n

src/MOs/utils.irp.f

@@ -34,7 +34,7 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
   allocate(mo_coef_new(ao_num_align,m),eigvalues(m))
   mo_coef_new = mo_coef
   
-  call jacobi_lapack(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
+  call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
   integer :: i
   do i = 1, m
    print*,'eigvalues(i) = ',eigvalues(i)