From 5dd77a62ab7c35ea025c6d262724013357a5facb Mon Sep 17 00:00:00 2001
From: Johanna <johanna@zijderveld.de>
Date: Thu, 11 Apr 2024 22:32:38 +0200
Subject: [PATCH] change input to meanfield vector function to be
densitymatrixTB instead of densitymatrixarray
---
codes/mf.py | 20 ++++++++++++++++----
codes/model.py | 15 ++++++---------
codes/tb/transforms.py | 3 ++-
3 files changed, 24 insertions(+), 14 deletions(-)
diff --git a/codes/mf.py b/codes/mf.py
index d293463..4b81464 100644
--- a/codes/mf.py
+++ b/codes/mf.py
@@ -1,6 +1,7 @@
import numpy as np
from codes.tb.tb import addTb
+
def densityMatrixGenerator(hkfunc, E_F):
"""
Generate a function that returns the density matrix at a given k-point.
@@ -111,21 +112,32 @@ def fermiOnGrid(hkfunc, filling, nK=100, ndim=1): # need to extend to 2D
fermi = (vals_flat[ifermi - 1] + vals_flat[ifermi]) / 2
return fermi
+
def meanFieldFFTkvector(densityMatrixTb, h_int, n=2):
localKey = tuple(np.zeros((n,), dtype=int))
direct = {
- localKey: np.diag(
- np.einsum("pp,pn->n", densityMatrixTb[*localKey, :], h_int[localKey])
+ localKey: np.sum(
+ np.array(
+ [
+ np.diag(
+ np.einsum("pp,pn->n", densityMatrixTb[localKey], h_int[vec])
+ )
+ for vec in frozenset(h_int)
+ ]
+ ),
+ axis=0,
)
}
+
exchange = {
- vec: -1 * h_int.get(vec, 0) * densityMatrixTb[*vec, :]
+ vec: -1 * h_int.get(vec, 0) * densityMatrixTb[vec] # / (2 * np.pi)#**2
for vec in frozenset(h_int)
}
return addTb(direct, exchange)
+
def meanField(densityMatrix, int_model, n=2, nK=100):
"""
Compute the mean-field in k-space.
@@ -162,4 +174,4 @@ def meanField(densityMatrix, int_model, n=2, nK=100):
vec: -1 * int_model.get(vec, 0) * densityMatrix[vec] # / (2 * np.pi)#**2
for vec in frozenset(int_model)
}
- return addTb(direct, exchange)
\ No newline at end of file
+ return addTb(direct, exchange)
diff --git a/codes/model.py b/codes/model.py
index 48b92b5..de0b5c1 100644
--- a/codes/model.py
+++ b/codes/model.py
@@ -1,5 +1,6 @@
+# %%
from codes.tb.tb import addTb
-from codes.tb.transforms import tb2kfunc, tb2kham, kdens2tbFFT, kfunc2tb
+from codes.tb.transforms import tb2kfunc, tb2kham, kdens2tbFFT, kfunc2tb, ifftn2tb
from codes.mf import (
densityMatrixGenerator,
densityMatrix,
@@ -43,13 +44,6 @@ class Model:
densityMatrixGenerator(self.hkfunc, self.EF), nSamples=nK, ndim=self._ndim
)
- # def mfield(self, mf_model):
- # self.densityMatrix = self.makeDensityMatrix(mf_model)
- # return addTb(
- # meanFieldQuad(self.densityMatrix, self.int_model),
- # {self._localKey: -self.EF * np.eye(self._size)},
- # )
-
def mfield(self, mf_model, nK=200):
self.densityMatrix = self.makeDensityMatrix(mf_model, nK=nK)
return addTb(
@@ -68,8 +62,11 @@ class Model:
def mfieldFFTkvector(self, mf_model, nK=200):
densityMatrix = self.makeDensityMatrixkvector(mf_model, nK=nK)
- densityMatrixTb = kdens2tbFFT(densityMatrix, self._ndim)
+ densityMatrixTb = ifftn2tb(kdens2tbFFT(densityMatrix, self._ndim))
return addTb(
meanFieldFFTkvector(densityMatrixTb, self.h_int, n=self._ndim),
{self._localKey: -self.EF * np.eye(self._size)},
)
+
+
+# %%
diff --git a/codes/tb/transforms.py b/codes/tb/transforms.py
index 9f9f93e..45c1abc 100644
--- a/codes/tb/transforms.py
+++ b/codes/tb/transforms.py
@@ -135,5 +135,6 @@ def kfunc2tb(kfunc, nSamples, ndim=1):
ifftnArray = ifftn(kfuncOnGrid, axes=np.arange(ndim))
return ifftn2tb(ifftnArray)
+
def kdens2tbFFT(kdens, ndim=1):
- return ifftn(kdens, axes=np.arange(ndim))
\ No newline at end of file
+ return ifftn(kdens, axes=np.arange(ndim))
--
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