mirror of
https://github.com/triqs/dft_tools
synced 2024-11-07 06:33:48 +01:00
159 lines
5.1 KiB
Python
159 lines
5.1 KiB
Python
from pytriqs.applications.dft.sumk_lda import *
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from pytriqs.applications.dft.converters import Wien2kConverter
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from pytriqs.gf.local.block_gf import BlockGf
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from pytriqs.gf.local.gf_imfreq import GfImFreq
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import numpy
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from pytriqs.archive import *
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import copy
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import pytriqs.utility.mpi as mpi
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class TransBasis:
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'''Computates rotations into a new basis in order to make certain quantities diagonal.'''
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def __init__(self, SK=None, hdf_datafile=None):
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'''Inits the class by reading the input.'''
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if (SK==None):
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# build our own SK instance
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if (hdf_datafile==None):
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mpi.report("Give SK instance or HDF filename!")
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return 0
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Converter = Wien2kConverter(filename=hdf_datafile,repacking=False)
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Converter.convert_dmft_input()
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del Converter
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self.SK = SumkLDA(hdf_file=hdf_datafile+'.h5',use_lda_blocks=False)
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else:
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self.SK = SK
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self.T = copy.deepcopy(self.SK.T[0])
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self.w = numpy.identity(SK.corr_shells[0][3])
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def __call__(self, prop_to_be_diagonal = 'eal'):
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'''Calculates the diagonalisation.'''
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if (prop_to_be_diagonal=='eal'):
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eal = self.SK.eff_atomic_levels()[0]
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elif (prop_to_be_diagonal=='dm'):
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eal = self.SK.simple_point_dens_mat()[0]
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else:
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mpi.report("Not a valid quantitiy to be diagonal! Choices are 'eal' or 'dm'")
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return 0
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if (self.SK.SO==0):
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self.eig,self.w = numpy.linalg.eigh(eal['up'])
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# now calculate new Transformation matrix
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self.T = numpy.dot(self.T.transpose().conjugate(),self.w).conjugate().transpose()
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#return numpy.dot(self.w.transpose().conjugate(),numpy.dot(eal['up'],self.w))
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else:
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self.eig,self.w = numpy.linalg.eigh(eal['ud'])
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# now calculate new Transformation matrix
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self.T = numpy.dot(self.T.transpose().conjugate(),self.w).conjugate().transpose()
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#MPI.report("SO not implemented yet!")
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#return 0
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# measure for the 'unity' of the transformation:
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wsqr = sum(abs(self.w.diagonal())**2)/self.w.diagonal().size
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return wsqr
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def rotate_gf(self,gf_to_rot):
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'''Rotates a given GF into the new basis.'''
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# build a full GF
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gfrotated = BlockGf( name_block_generator = [ (a,GfImFreq(indices = al, mesh = gf_to_rot.mesh)) for a,al in self.SK.gf_struct_corr[0] ], make_copies = False)
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# transform the CTQMC blocks to the full matrix:
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s = self.SK.shellmap[0] # s is the index of the inequivalent shell corresponding to icrsh
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for bl, orblist in self.gf_struct_solver[s].iteritems():
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for i in range(len(orblist)):
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for j in range(len(orblist)):
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ind1 = orblist[i]
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ind2 = orblist[j]
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gfrotated[self.SK.map_inv[s][bl]][ind1,ind2] <<= gf_to_rot[bl][ind1,ind2]
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# Rotate using the matrix w
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for sig,bn in gfrotated:
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gfrotated[sig].from_L_G_R(self.w.transpose().conjugate(),gfrotated[sig],self.w)
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gfreturn = gf_to_rot.copy()
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# Put back into CTQMC basis:
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for bl, orblist in self.gf_struct_solver[s].iteritems():
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for i in range(len(orblist)):
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for j in range(len(orblist)):
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ind1 = orblist[i]
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ind2 = orblist[j]
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gfreturn[bl][ind1,ind2] <<= gfrotated[self.SK.map_inv[0][bl]][ind1,ind2]
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return gfreturn
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def write_trans_file(self, filename):
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'''Writes the new transformation into a file readable by dmftproj.'''
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f=open(filename,'w')
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Tnew = self.T.conjugate()
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N = self.SK.corr_shells[0][3]
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if (self.SK.SO==0):
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for i in range(N):
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st = ''
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for k in range(N):
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st += " %9.6f"%(Tnew[i,k].real)
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st += " %9.6f"%(Tnew[i,k].imag)
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for k in range(2*N):
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st += " 0.0"
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if (i<(N-1)):
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f.write("%s\n"%(st))
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else:
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st1=st.replace(' ','*',1)
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f.write("%s\n"%(st1))
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for i in range(N):
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st = ''
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for k in range(2*N):
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st += " 0.0"
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for k in range(N):
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st += " %9.6f"%(Tnew[i,k].real)
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st += " %9.6f"%(Tnew[i,k].imag)
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if (i<(N-1)):
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f.write("%s\n"%(st))
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else:
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st1=st.replace(' ','*',1)
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f.write("%s\n"%(st1))
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else:
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for i in range(N):
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st = ''
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for k in range(N):
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st += " %9.6f"%(Tnew[i,k].real)
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st += " %9.6f"%(Tnew[i,k].imag)
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if (i<(N-1)):
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f.write("%s\n"%(st))
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else:
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st1=st.replace(' ','*',1)
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f.write("%s\n"%(st1))
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#MPI.report("SO not implemented!")
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f.close()
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