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Merge pull request #198 from AlynJ/unstable

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elk interface bug fixes
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Alexander Hampel 2021-12-15 09:36:12 -05:00 committed by GitHub
commit 64bbe9925b
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3 changed files with 16 additions and 10 deletions
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12
python/triqs_dft_tools/converters/elk.py
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@ -142,7 +142,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
for isym in range(n_symm): for isym in range(n_symm):
#rotate symmetry matrix into basis defined by T #rotate symmetry matrix into basis defined by T
mat[isym][ish]=numpy.matmul(T[ish],mat[isym][ish]) mat[isym][ish]=numpy.matmul(T[ish],mat[isym][ish])
mat[isym][ish]=numpy.matmul(mat[isym][ish],T[ish].transpose()) mat[isym][ish]=numpy.matmul(mat[isym][ish],T[ish].conjugate().transpose())
#put desired subset of transformed symmetry matrix into temp matrix for symmetry isym #put desired subset of transformed symmetry matrix into temp matrix for symmetry isym
for id in range(len(ind[ish])): for id in range(len(ind[ish])):
i=ind[ish][id] i=ind[ish][id]
@ -348,14 +348,18 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
use_rotations = 1 use_rotations = 1
rot_mat = [numpy.identity(corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)] rot_mat = [numpy.identity(corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)]
for icrsh in range(n_corr_shells): for icrsh in range(n_corr_shells):
incrsh = corr_to_inequiv[icrsh] #incrsh = corr_to_inequiv[icrsh]
iatom = corr_shells[incrsh]['atom'] #iatom = corr_shells[incrsh]['atom']
#want to rotate atom to first inequivalent atom in list
iatom = 1
for isym in range(n_symm): for isym in range(n_symm):
jatom=perm[isym][corr_shells[icrsh]['atom']-1] jatom=perm[isym][corr_shells[icrsh]['atom']-1]
#determinant determines if crystal symmetry matrix has inversion symmetry (=-1) #determinant determines if crystal symmetry matrix has inversion symmetry (=-1)
det = numpy.linalg.det(symmat[isym][:,:]) det = numpy.linalg.det(symmat[isym][:,:])
if((jatom==iatom)&(det>0.0)): if((jatom==iatom)&(det>0.0)):
rot_mat[icrsh][:,:]=mat[isym][icrsh][:,:] #local rotation which rotates equivalent atom into its local coordinate system
#(inverse of the symmetry operator applied to the projectors in Elk)
rot_mat[icrsh][:,:]=mat[isym][icrsh][:,:].conjugate().transpose()
#used first desired symmetry in crystal symmetry list #used first desired symmetry in crystal symmetry list
break break
# Elk does not currently use time inversion symmetry # Elk does not currently use time inversion symmetry

12
python/triqs_dft_tools/converters/elktools/elk_converter_tools.py
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@ -92,8 +92,9 @@ class ElkConverterTools:
v[2]=numpy.sqrt(abs(rotp[2,2]+1.0)/2.0) v[2]=numpy.sqrt(abs(rotp[2,2]+1.0)/2.0)
v[0]=(rotp[0,2]+rotp[2,0])/(4.0*v[2]) v[0]=(rotp[0,2]+rotp[2,0])/(4.0*v[2])
v[1]=(rotp[1,2]+rotp[2,1])/(4.0*v[2]) v[1]=(rotp[1,2]+rotp[2,1])/(4.0*v[2])
# return theta and v # return -theta and v. -theta is returned as TRIQS does not rotate
return v,th # the observable (such as the density matrix) which is done in Elk
return v,-th
def axangsu2(self,v,th): def axangsu2(self,v,th):
""" """
@ -198,9 +199,10 @@ class ElkConverterTools:
#ang=r.as_euler('zyz') #ang=r.as_euler('zyz')
ang=self.zyz_euler(rot) ang=self.zyz_euler(rot)
#Elk uses inverse rotations, i.e. the function is being rotated, not the spherical harmonics #Elk uses inverse rotations, i.e. the function is being rotated, not the spherical harmonics
angi[0]=-ang[2] #TRIQS rotates the spherical harmonics instead
angi[1]=-ang[1] angi[0]=ang[0]
angi[2]=-ang[0] angi[1]=ang[1]
angi[2]=ang[2]
#calculate the symmetry in the complex spherical harmonic basis. #calculate the symmetry in the complex spherical harmonic basis.
d = self.ylmrot(p,angi,l) d = self.ylmrot(p,angi,l)
symmat[isym][ish][:,:] = d[:,:] symmat[isym][ish][:,:] = d[:,:]

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test/python/elk_convert.ref.h5
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