mirror of
https://github.com/triqs/dft_tools
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101 lines
3.4 KiB
Python
101 lines
3.4 KiB
Python
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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# calculates the four index U matrix
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import numpy
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from types import *
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from math import sqrt
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import copy
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from vertex import u4ind
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#from pytriqs.applications.dft.vertex import u4ind
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class Umatrix:
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"""calculates, stores, and manipulates the four index U matrix"""
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def __init__(self, l, U_interact=0, J_hund=0):
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self.l = l
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self.U_av = U_interact
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self.J = J_hund
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self.N = 2*l+1 # multiplicity
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#self.Ucmplx = numpy.zeros([self.N,self.N,self.N,self.N],numpy.float_)
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#self.Ucubic = numpy.zeros([self.N,self.N,self.N,self.N],numpy.float_)
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def __call__(self, T = None, rcl = None):
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"""calculates the four index matrix. Slater parameters can be provided in rcl,
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and a transformation matrix from complex harmonics to a specified other representation (e.g. cubic).
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If T is not given, use standard complex harmonics."""
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if rcl is None: rcl = self.get_rcl(self.U_av,self.J,self.l)
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if (T is None):
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TM = numpy.identity(self.N,numpy.complex_)
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else:
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TM = T
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self.Nmat = len(TM)
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self.Ufull = u4ind(rcl,TM)
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def reduce_matrix(self):
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"""Reduces the four-index matrix to two-index matrices."""
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if (self.N==self.Nmat):
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self.U = numpy.zeros([self.N,self.N],numpy.float_) # matrix for same spin
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self.Up = numpy.zeros([self.N,self.N],numpy.float_) # matrix for opposite spin
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for m in range(self.N):
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for mp in range(self.N):
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self.U[m,mp] = self.Ufull[m,mp,m,mp].real - self.Ufull[m,mp,mp,m].real
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self.Up[m,mp] = self.Ufull[m,mp,m,mp].real
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else:
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self.U = numpy.zeros([self.Nmat,self.Nmat],numpy.float_) # matrix
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for m in range(self.Nmat):
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for mp in range(self.Nmat):
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self.U[m,mp] = self.Ufull[m,mp,m,mp].real - self.Ufull[m,mp,mp,m].real
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def get_rcl(self, U_int, J_hund, l):
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#rcl = numpy.array([0.0, 0.0, 0.0, 0.0],numpy.float_)
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xx = l+1
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rcl = numpy.zeros([xx],numpy.float_)
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if(l==2):
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rcl[0] = U_int
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rcl[1] = J_hund * 14.0 / (1.0 + 0.63)
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rcl[2] = 0.630 * rcl[1]
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elif(l==3):
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rcl[0] = U_int
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rcl[1] = 6435.0 * J_hund / (286.0 + 195.0 * 451.0 / 675.0 + 250.0 * 1001.0 / 2025.0)
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rcl[2] = 451.0 * rcl[1] / 675.0
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rcl[3] = 1001.0 * rcl[1] / 2025.0
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return rcl
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