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https://github.com/triqs/dft_tools
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elk interface bug fixs
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@ -142,7 +142,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
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for isym in range(n_symm):
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for isym in range(n_symm):
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#rotate symmetry matrix into basis defined by T
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#rotate symmetry matrix into basis defined by T
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mat[isym][ish]=numpy.matmul(T[ish],mat[isym][ish])
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mat[isym][ish]=numpy.matmul(T[ish],mat[isym][ish])
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mat[isym][ish]=numpy.matmul(mat[isym][ish],T[ish].transpose())
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mat[isym][ish]=numpy.matmul(mat[isym][ish],T[ish].conjugate().transpose())
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#put desired subset of transformed symmetry matrix into temp matrix for symmetry isym
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#put desired subset of transformed symmetry matrix into temp matrix for symmetry isym
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for id in range(len(ind[ish])):
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for id in range(len(ind[ish])):
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i=ind[ish][id]
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i=ind[ish][id]
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@ -348,15 +348,19 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
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use_rotations = 1
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use_rotations = 1
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rot_mat = [numpy.identity(corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)]
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rot_mat = [numpy.identity(corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)]
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for icrsh in range(n_corr_shells):
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for icrsh in range(n_corr_shells):
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incrsh = corr_to_inequiv[icrsh]
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#incrsh = corr_to_inequiv[icrsh]
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iatom = corr_shells[incrsh]['atom']
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#iatom = corr_shells[incrsh]['atom']
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#want to rotate atom to first inequivalent atom in list
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iatom = 1
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for isym in range(n_symm):
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for isym in range(n_symm):
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jatom=perm[isym][corr_shells[icrsh]['atom']-1]
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jatom=perm[isym][corr_shells[icrsh]['atom']-1]
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#determinant determines if crystal symmetry matrix has inversion symmetry (=-1)
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#determinant determines if crystal symmetry matrix has inversion symmetry (=-1)
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det = numpy.linalg.det(symmat[isym][:,:])
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det = numpy.linalg.det(symmat[isym][:,:])
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if((jatom==iatom)&(det>0.0)):
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if((jatom==iatom)&(det>0.0)):
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rot_mat[icrsh][:,:]=mat[isym][icrsh][:,:]
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#local rotation which rotates equivalent atom into its local coordinate system
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#used first desired symmetry in crystal symmetry list
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#(inverse of the symmetry operator applied to the projectors in Elk)
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rot_mat[icrsh][:,:]=mat[isym][icrsh][:,:].conjugate().transpose()
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#used first desired symmetry in crystal symmetry list
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break
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break
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# Elk does not currently use time inversion symmetry
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# Elk does not currently use time inversion symmetry
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rot_mat_time_inv = [0 for i in range(n_corr_shells)]
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rot_mat_time_inv = [0 for i in range(n_corr_shells)]
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@ -92,8 +92,9 @@ class ElkConverterTools:
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v[2]=numpy.sqrt(abs(rotp[2,2]+1.0)/2.0)
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v[2]=numpy.sqrt(abs(rotp[2,2]+1.0)/2.0)
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v[0]=(rotp[0,2]+rotp[2,0])/(4.0*v[2])
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v[0]=(rotp[0,2]+rotp[2,0])/(4.0*v[2])
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v[1]=(rotp[1,2]+rotp[2,1])/(4.0*v[2])
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v[1]=(rotp[1,2]+rotp[2,1])/(4.0*v[2])
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# return theta and v
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# return -theta and v. -theta is returned as TRIQS does not rotate
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return v,th
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# the observable (such as the density matrix) which is done in Elk
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return v,-th
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def axangsu2(self,v,th):
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def axangsu2(self,v,th):
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"""
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"""
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@ -198,9 +199,10 @@ class ElkConverterTools:
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#ang=r.as_euler('zyz')
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#ang=r.as_euler('zyz')
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ang=self.zyz_euler(rot)
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ang=self.zyz_euler(rot)
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#Elk uses inverse rotations, i.e. the function is being rotated, not the spherical harmonics
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#Elk uses inverse rotations, i.e. the function is being rotated, not the spherical harmonics
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angi[0]=-ang[2]
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#TRIQS rotates the spherical harmonics instead
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angi[1]=-ang[1]
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angi[0]=ang[0]
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angi[2]=-ang[0]
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angi[1]=ang[1]
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angi[2]=ang[2]
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#calculate the symmetry in the complex spherical harmonic basis.
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#calculate the symmetry in the complex spherical harmonic basis.
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d = self.ylmrot(p,angi,l)
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d = self.ylmrot(p,angi,l)
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symmat[isym][ish][:,:] = d[:,:]
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symmat[isym][ish][:,:] = d[:,:]
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