[gpaw-users] wannier.py : Wannier functions overlap

[Ravindra Shinde]

Hi all,
   @Jens: Thank you for the input.
I wish to calculate that overlap between the Wannier functions using the
function
def calculate_matrix_elements(self, psit1_nG, P1_ani, A, dA, psit2_nG=None,
P2_ani=None)
  from the MatrixOperator class.
Following is the function written to compute the overlap.

    def wannier_functions_overlap_matrix(self, calc):
        """ This function computes the overlap between two wannier
functions on the grid """

        centers = self.get_centers()
        num_wann = np.shape(centers)[0]

        operator = MatrixOperator(calc.wfs.initksl, hermitian=True)
#        operator = MatrixOperator(calc.wfs.orthoksl, hermitian=True)

        S_unn = np.zeros((num_wann, num_wann), dtype=float)    ## Gamma
point only

        for kpt in calc.wfs.kpt_u:      ## So far only Gamma point
            P_ani = kpt.P_ani
            for i in range(num_wann):
                for j in range(i,num_wann):
                    psit_nG_i = self.get_function(calc, i, pad=False)
                    psit_nG_j = self.get_function(calc, j, pad=False)

                    # Construct the overlap matrix:
                    S = lambda x: x
                    dS_aii = dict([(a, calc.wfs.setups[a].dO_ii) for a in
P_ani])
                    S_unn[i][j] =
calc.operator.calculate_matrix_elements(psit_nG_i, P_ani, S, dS_aii,
psit_nG_j)


            np.savetxt("upper_overlap_matrix.txt", (S_unn), fmt='%8.6f',
delimiter=' ', newline='\n', header='Wannier Overlap Matrix Upper
Triangular', comments='# Ravindra ::  ', encoding=None)
        return
______
However, it gives out the following error:
  File "02_benzene_wannier.py", line 31, in <module>
    w.wannier_functions_overlap_matrix(calc)
  File "/media/data3/ravindra/gpaw/gpaw/wannier.py", line 164, in
wannier_functions_overlap_matrix
    operator = MatrixOperator(calc.wfs.initksl, hermitian=True)
  File "/media/data3/ravindra/gpaw/gpaw/hs_operators.py", line 77, in
__init__
    self.bmd = ksl.new_descriptor()  # XXX take hermitian as argument?
  File "/media/data3/ravindra/gpaw/gpaw/kohnsham_layouts.py", line 85, in
new_descriptor
    return self.matrix_descriptor_class(self.bd, self.gd, self)
TypeError: 'NoneType' object is not callable
____
with the operator = MatrixOperator(calc.wfs.orthoksl, hermitian=True)
option
I get following error:
    operator = MatrixOperator(calc.wfs.orthoksl, hermitian=True)
AttributeError: 'FDWaveFunctions' object has no attribute 'orthoksl'
 This latter function is used in gpaw/utilities/dscftools.py.
Best regards,


*Ravindra Shinde, Ph.D.*
Department of Chemical and Environmental Engineering
University of California, Riverside
Email: ravindra.shinde at ucr.edu
Phone: +1(951) 466-8168
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