From 29835278f5112ab22de7788a1486b73cf7f7fa2b Mon Sep 17 00:00:00 2001
From: Subindev D <64056430+subindev-d@users.noreply.github.com>
Date: Mon, 24 Jun 2024 16:09:12 +0100
Subject: [PATCH] add iteration options

---
 mudirac/mudirac.xml | 27 +++++++++++++++++++++++++++
 1 file changed, 27 insertions(+)

diff --git a/mudirac/mudirac.xml b/mudirac/mudirac.xml
index 2f7c219..70c6dd0 100644
--- a/mudirac/mudirac.xml
+++ b/mudirac/mudirac.xml
@@ -38,6 +38,15 @@ write_spec: $generate_spectrum.generate_spectrum_selector
 #if $electronic_config:
 electronic_config: $electronic_config
 #end if
+#if $max_E_iter:
+max_E_iter: $max_E_iter
+#end if
+#if $max_nodes_iter:
+max_nodes_iter: $max_nodes_iter
+#end if
+#if $max_state_iter:
+max_state_iter: $max_state_iter
+#end if
 #if $generate_spectrum.generate_spectrum_selector=='true':
 #if $spec_step
 spec_step: $spec_step
@@ -188,6 +197,10 @@ spec_expdec: $spec_expdec
         <param name="uehling_correction" type="boolean" value="false" label="Uehling correction" help="whether to turn on the Uehling correction or not" optional="true"/>
         <param name="electronic_config" type="text" value="" label="electronic configuration to use in order to describe the negative charge background" help="Can be a full string describing the configuration (e.g. 1s2 2s2 2p2), 
         an element symbol to represent the default configuration of that atom when neutral (e.g. C) or a mix of the two (e.g. [He] 2s2 2p2)" optional="true"/>
+        <param name="max_E_iter" type="integer" value="" label="maximum number of iterations to perform when searching for the energy of a state." help="If exceeded, convergence will fail. Increase this value for slow convergences that are however progressing. Default is 100." optional="true"/>
+        <param name="max_nodes_iter" type="integer" value="" label="maximum number of iterations to perform when searching for a starting energy value that gives a state the expected number of nodes." help="If exceeded, convergence will fail. Should generally not need to be adjusted. Default is 100." optional="true"/>
+        <param name="max_state_iter" type="integer" value="" label=" maximum number of iterations to perform when searching for a state." help=" This loop encloses both node-based and energy-based search. Once a state is converged, the program checks again that it has the correct number of nodes. 
+        If it does not, the state is stored for future use and to provide an upper or lower limit to the energy of the searches and then the process is repeated. This number represents how much can the process be repeated before failing. Should not generally need to be adjusted. Default is 100." optional="true"/>
         <param name='output_level' type="boolean" value="false" falsevalue="1" truevalue="2" label="Produce states and transition matrices" help="Also produce each of the states in a separate file as well as the transition matrices for each line"/>
         <conditional name="generate_spectrum">
             <param name="generate_spectrum_selector" type="select" display="radio" value="false" label="Generate spectrum" help="Generate spectrum using the transition lines found broadened with Gaussian functions">
@@ -234,6 +247,20 @@ spec_expdec: $spec_expdec
                 </assert_contents>
             </output>
         </test>
+        <test expect_num_outputs="3">
+            <param name="element" value="Au"/>
+            <param name="isotope" value="197"/>
+            <param name="xr_lines" value="K1-L2,K1-L3"/>
+            <param name="max_E_iter" value="100"/>
+            <param name="max_nodes_iter" value="100"/>
+            <param name="max_state_iter" value="100"/>
+            <output name="output" file="Au_basic.xr.out" ftype="tabular" compare="diff"/>
+            <output name="error_log">
+                <assert_contents>
+                    <has_size max="0"/>
+                </assert_contents>
+            </output>
+        </test>
         <test expect_num_outputs="3">
             <param name="element" value="Au"/>
             <param name="isotope" value="197"/>