From 022d1a07744f81274f9b1048843638b15b4be937 Mon Sep 17 00:00:00 2001
From: Alexander Hampel <ahampel@flatironinstitute.org>
Date: Fri, 31 May 2024 17:48:19 -0400
Subject: [PATCH] [doc] completion of conv obs output

---
 doc/input_output/DMFT_output/observables.rst | 104 ++++++++++++-------
 1 file changed, 66 insertions(+), 38 deletions(-)

diff --git a/doc/input_output/DMFT_output/observables.rst b/doc/input_output/DMFT_output/observables.rst
index 9fbf5687..3cfeaa80 100644
--- a/doc/input_output/DMFT_output/observables.rst
+++ b/doc/input_output/DMFT_output/observables.rst
@@ -16,45 +16,45 @@ Legend:
 [observables]
 =============
 
-.. admonition:: iteration: 
+.. admonition:: iteration:
   :class: intag
- 
+
             **type=** arr(int);
 
             **indices=** [iiter]
 
             Number of the iteration.
 
-.. admonition:: mu: 
+.. admonition:: mu:
   :class: intag
- 
+
             **type=** arr(float);
 
             **indices=** [iiter]
 
             Chemical potential fed to the solver at the present iteration (pre-dichotomy adjustment).
 
-.. admonition:: orb_gb2: 
+.. admonition:: orb_gb2:
   :class: intag
- 
+
             **type=** arr(dict)
 
             **indices=** [iimp][ispin][iiter, iorb]
 
             Orbital resolved G(beta/2), proxy for projected density of states at the Fermi level. Low value of orb_gb2 correlate with the presence of a gap.
 
-.. admonition:: imp_gb2: 
+.. admonition:: imp_gb2:
   :class: intag
- 
+
             **type=** arr(dict)
 
             **indices=** [iimp][ispin][iiter]
 
             Site G(beta/2), proxy for total density of states at the Fermi level. Low values correlate with the presence of a gap.
 
-.. admonition:: orb_Z: 
+.. admonition:: orb_Z:
   :class: intag
- 
+
             **type=** arr(dict)
 
             **indices=** [iimp][ispin][iiter, iorb]
@@ -66,18 +66,18 @@ Legend:
               Z = \bigg( 1- \frac{\partial Re[\Sigma]}{\partial \omega} \bigg|_{\omega \rightarrow 0} \bigg)^{-1} \\
 
 
-.. admonition:: orb_occ: 
+.. admonition:: orb_occ:
   :class: intag
- 
+
             **type=** arr(dict)
 
             **indices=** [iimp][ispin][iiter, iorb]
 
             Orbital resolved mean site occupation.
 
-.. admonition:: imp_occ: 
+.. admonition:: imp_occ:
   :class: intag
- 
+
             **type=** arr(dict)
 
             **indices=** [iimp][ispin][iiter]
@@ -85,23 +85,23 @@ Legend:
             Total mean site occupation.
 
 
-.. admonition:: E_tot: 
+.. admonition:: E_tot:
   :class: intag
- 
+
             **type=** arr(float)
 
             **indices=** [iiter]
 
             Total energy, computed as:
-            
+
             .. math::
 
               E_{tot} = E_{DFT} + E_{corr} + E_{int} -E_{DC}
 
 
-.. admonition:: E_dft: 
+.. admonition:: E_dft:
   :class: intag
- 
+
             **type=** arr(float)
 
             **indices=** [iiter]
@@ -110,27 +110,27 @@ Legend:
 
 
 
-.. admonition:: E_bandcorr: 
+.. admonition:: E_bandcorr:
   :class: intag
- 
+
             **type=** arr(float)
 
             **indices=** [iiter]
 
             :math:`E_{corr}` in the total energy expression. DMFT correction to the kinetic energy.
 
-.. admonition:: E_corr_en: 
+.. admonition:: E_corr_en:
   :class: intag
- 
+
             **type=** arr(float)
 
             **indices=** [iiter]
 
             Sum of the E_DC and E_int_imp terms.
 
-.. admonition:: E_int_imp: 
+.. admonition:: E_int_imp:
   :class: intag
- 
+
             **type=** arr(float)
 
             **indices=** [iiter]
@@ -138,9 +138,9 @@ Legend:
             :math:`E_{int}` in the total energy expression. Energy contribution from the electronic interactions within the single impurity.
 
 
-.. admonition:: E_DC: 
+.. admonition:: E_DC:
   :class: intag
- 
+
             **type=** arr(float)
 
             **indices=** [iiter]
@@ -153,18 +153,18 @@ Legend:
 [convergence_obs]
 =================
 
-.. admonition:: iteration: 
+.. admonition:: iteration:
   :class: intag
- 
+
             **type=** arr(int);
 
             **indices=** [iiter]
 
             Number of the iteration.
 
-.. admonition:: d_mu: 
+.. admonition:: d_mu:
   :class: intag
- 
+
             **type=** arr(float)
 
             **indices=** [iiter]
@@ -172,31 +172,59 @@ Legend:
             Chemical potential stepwise difference.
 
 
-.. admonition:: d_orb_occ: 
+.. admonition:: d_orb_occ:
   :class: intag
- 
+
             **type=** arr(dict)
 
             **indices=** [iimp][ispin][iiter,iorb]
 
             Orbital occupation stepwise difference.
 
-.. admonition:: d_imp_occ: 
+.. admonition:: d_imp_occ:
   :class: intag
- 
+
             **type=** arr(dict)
 
             **indices=** [iimp][ispin][iiter]
 
             Impurity occupation stepwise difference.
 
-.. admonition:: d_Etot: 
+.. admonition:: d_Gimp:
+  :class: intag
+
+            **type=** arr(float)
+
+            **indices=** [iiter]
+
+            DMFT self-consistency condition | Gloc - Gimp | difference of current iteration.
+
+.. admonition:: d_G0:
   :class: intag
- 
+
+            **type=** arr(float)
+
+            **indices=** [iiter]
+
+            Weiss field stepwise difference.
+
+.. admonition:: d_Sigma:
+  :class: intag
+
+            **type=** arr(float)
+
+            **indices=** [iiter]
+
+            Impurity self-energy stepwise difference.
+
+
+.. admonition:: d_Etot:
+  :class: intag
+
             **type=** arr(float)
 
             **indices=** [iiter]
 
             Total energy stepwise difference.
-            
+