From bfc8016bbb0b73ffd82a9258c1434f972e645ff8 Mon Sep 17 00:00:00 2001
From: ajz34 <ajz34@outlook.com>
Date: Fri, 23 Feb 2024 11:13:02 +0800
Subject: [PATCH] legacy docs: readthedocs update

---
 .gitignore                                    |   3 +
 .idea/Py_xDH.iml                              |  24 -
 .../inspectionProfiles/profiles_settings.xml  |   7 -
 .idea/misc.xml                                |   7 -
 .idea/modules.xml                             |   8 -
 .idea/vcs.xml                                 |   6 -
 .idea/workspace.xml                           | 932 ------------------
 .readthedocs.yml                              |   5 +-
 README.md                                     |   2 +-
 docs/requirements.yml                         |   4 +-
 docs/source/conf.py                           |   2 +-
 requirements.txt                              |   4 +-
 12 files changed, 11 insertions(+), 993 deletions(-)
 delete mode 100644 .idea/Py_xDH.iml
 delete mode 100644 .idea/inspectionProfiles/profiles_settings.xml
 delete mode 100644 .idea/misc.xml
 delete mode 100644 .idea/modules.xml
 delete mode 100644 .idea/vcs.xml
 delete mode 100644 .idea/workspace.xml

diff --git a/.gitignore b/.gitignore
index 38de5a9..5eb8003 100644
--- a/.gitignore
+++ b/.gitignore
@@ -10,6 +10,9 @@ release
 *.chk
 *.bak
 *.sav
+.idea/
+*.iml
+*.xml
 
 # Byte-compiled / optimized / DLL files
 __pycache__/
diff --git a/.idea/Py_xDH.iml b/.idea/Py_xDH.iml
deleted file mode 100644
index 19bf8c5..0000000
--- a/.idea/Py_xDH.iml
+++ /dev/null
@@ -1,24 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<module type="PYTHON_MODULE" version="4">
-  <component name="NewModuleRootManager">
-    <content url="file://$MODULE_DIR$">
-      <excludeFolder url="file://$MODULE_DIR$/pyxdh/tmp" />
-      <excludeFolder url="file://$MODULE_DIR$/tmp-debug" />
-      <excludeFolder url="file://$MODULE_DIR$/tmp" />
-      <excludeFolder url="file://$MODULE_DIR$/pyxdh/.pytest_cache" />
-    </content>
-    <orderEntry type="jdk" jdkName="Python 3.8 (pyxdh-dev)" jdkType="Python SDK" />
-    <orderEntry type="sourceFolder" forTests="false" />
-  </component>
-  <component name="TemplatesService">
-    <option name="TEMPLATE_CONFIGURATION" value="Jinja2" />
-    <option name="TEMPLATE_FOLDERS">
-      <list>
-        <option value="$USER_HOME$/Documents/Py_xDH/docs/source/_templates" />
-      </list>
-    </option>
-  </component>
-  <component name="TestRunnerService">
-    <option name="PROJECT_TEST_RUNNER" value="pytest" />
-  </component>
-</module>
\ No newline at end of file
diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml
deleted file mode 100644
index dd4c951..0000000
--- a/.idea/inspectionProfiles/profiles_settings.xml
+++ /dev/null
@@ -1,7 +0,0 @@
-<component name="InspectionProjectProfileManager">
-  <settings>
-    <option name="PROJECT_PROFILE" value="Default" />
-    <option name="USE_PROJECT_PROFILE" value="false" />
-    <version value="1.0" />
-  </settings>
-</component>
\ No newline at end of file
diff --git a/.idea/misc.xml b/.idea/misc.xml
deleted file mode 100644
index b85722b..0000000
--- a/.idea/misc.xml
+++ /dev/null
@@ -1,7 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<project version="4">
-  <component name="JavaScriptSettings">
-    <option name="languageLevel" value="ES6" />
-  </component>
-  <component name="ProjectRootManager" version="2" project-jdk-name="Python 3.8 (pyxdh-dev)" project-jdk-type="Python SDK" />
-</project>
\ No newline at end of file
diff --git a/.idea/modules.xml b/.idea/modules.xml
deleted file mode 100644
index 2db7c50..0000000
--- a/.idea/modules.xml
+++ /dev/null
@@ -1,8 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<project version="4">
-  <component name="ProjectModuleManager">
-    <modules>
-      <module fileurl="file://$PROJECT_DIR$/.idea/Py_xDH.iml" filepath="$PROJECT_DIR$/.idea/Py_xDH.iml" />
-    </modules>
-  </component>
-</project>
\ No newline at end of file
diff --git a/.idea/vcs.xml b/.idea/vcs.xml
deleted file mode 100644
index 9661ac7..0000000
--- a/.idea/vcs.xml
+++ /dev/null
@@ -1,6 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<project version="4">
-  <component name="VcsDirectoryMappings">
-    <mapping directory="$PROJECT_DIR$" vcs="Git" />
-  </component>
-</project>
\ No newline at end of file
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
deleted file mode 100644
index 36fad88..0000000
--- a/.idea/workspace.xml
+++ /dev/null
@@ -1,932 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<project version="4">
-  <component name="BranchesTreeState">
-    <expand>
-      <path>
-        <item name="ROOT" type="e8cecc67:BranchNodeDescriptor" />
-        <item name="LOCAL_ROOT" type="e8cecc67:BranchNodeDescriptor" />
-      </path>
-      <path>
-        <item name="ROOT" type="e8cecc67:BranchNodeDescriptor" />
-        <item name="REMOTE_ROOT" type="e8cecc67:BranchNodeDescriptor" />
-      </path>
-      <path>
-        <item name="ROOT" type="e8cecc67:BranchNodeDescriptor" />
-        <item name="REMOTE_ROOT" type="e8cecc67:BranchNodeDescriptor" />
-        <item name="GROUP_NODE:origin" type="e8cecc67:BranchNodeDescriptor" />
-      </path>
-    </expand>
-    <select />
-  </component>
-  <component name="ChangeListManager">
-    <list default="true" id="912d8545-b18a-4722-b0d8-e8c61f686f07" name="Default Changelist" comment="refactor: update lgtm configuration">
-      <change beforePath="$PROJECT_DIR$/.lgtm.yml" beforeDir="false" afterPath="$PROJECT_DIR$/.lgtm.yml" afterDir="false" />
-    </list>
-    <option name="SHOW_DIALOG" value="false" />
-    <option name="HIGHLIGHT_CONFLICTS" value="true" />
-    <option name="HIGHLIGHT_NON_ACTIVE_CHANGELIST" value="false" />
-    <option name="LAST_RESOLUTION" value="IGNORE" />
-  </component>
-  <component name="FileTemplateManagerImpl">
-    <option name="RECENT_TEMPLATES">
-      <list>
-        <option value="Python Script" />
-      </list>
-    </option>
-  </component>
-  <component name="Git.Settings">
-    <option name="RECENT_GIT_ROOT_PATH" value="$PROJECT_DIR$" />
-  </component>
-  <component name="GitSEFilterConfiguration">
-    <file-type-list>
-      <filtered-out-file-type name="LOCAL_BRANCH" />
-      <filtered-out-file-type name="REMOTE_BRANCH" />
-      <filtered-out-file-type name="TAG" />
-      <filtered-out-file-type name="COMMIT_BY_MESSAGE" />
-    </file-type-list>
-  </component>
-  <component name="HighlightingSettingsPerFile">
-    <setting file="file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/pyscf/ao2mo/_ao2mo.py" root0="SKIP_INSPECTION" />
-    <setting file="file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/pyscf/ao2mo/outcore.py" root0="SKIP_INSPECTION" />
-    <setting file="file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/pyscf/lib/misc.py" root0="SKIP_INSPECTION" />
-    <setting file="file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/pyscf/gto/moleintor.py" root0="SKIP_INSPECTION" />
-    <setting file="file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/pyscf/grad/mp2.py" root0="SKIP_INSPECTION" />
-    <setting file="file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/pyscf/mp/mp2.py" root0="SKIP_INSPECTION" />
-    <setting file="file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/tempfile.py" root0="SKIP_INSPECTION" />
-  </component>
-  <component name="JupyterTrust" id="31704001-a987-4eb7-857a-c65f67579d31" />
-  <component name="ProjectId" id="1cR3sgUm2fsX4LSpJ9YZNxQAr3l" />
-  <component name="ProjectLevelVcsManager" settingsEditedManually="true" />
-  <component name="ProjectViewState">
-    <option name="hideEmptyMiddlePackages" value="true" />
-    <option name="showLibraryContents" value="true" />
-  </component>
-  <component name="PropertiesComponent">
-    <property name="RunOnceActivity.OpenProjectViewOnStart" value="true" />
-    <property name="RunOnceActivity.ShowReadmeOnStart" value="true" />
-    <property name="WebServerToolWindowFactoryState" value="false" />
-    <property name="last_opened_file_path" value="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-    <property name="node.js.detected.package.eslint" value="true" />
-    <property name="node.js.detected.package.tslint" value="true" />
-    <property name="node.js.path.for.package.eslint" value="project" />
-    <property name="node.js.path.for.package.tslint" value="project" />
-    <property name="node.js.selected.package.eslint" value="(autodetect)" />
-    <property name="node.js.selected.package.tslint" value="(autodetect)" />
-    <property name="nodejs_package_manager_path" value="npm" />
-    <property name="settings.editor.selected.configurable" value="com.jetbrains.python.configuration.PyActiveSdkModuleConfigurable" />
-  </component>
-  <component name="PyConsoleOptionsProvider">
-    <option name="myPythonConsoleState">
-      <console-settings module-name="Py_xDH" is-module-sdk="true">
-        <envs>
-          <env key="PYTHONPATH" value="/mnt/e/Git-Others/pyscf:$PYTHONPATH" />
-        </envs>
-        <option name="myUseModuleSdk" value="true" />
-        <option name="myModuleName" value="Py_xDH" />
-        <option name="myEnvs">
-          <map>
-            <entry key="PYTHONPATH" value="/mnt/e/Git-Others/pyscf:$PYTHONPATH" />
-          </map>
-        </option>
-      </console-settings>
-    </option>
-  </component>
-  <component name="RecentsManager">
-    <key name="CopyFile.RECENT_KEYS">
-      <recent name="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-      <recent name="$PROJECT_DIR$/pyxdh/Validation/gaussian" />
-      <recent name="$PROJECT_DIR$/docs/source/efficiency" />
-      <recent name="E:\Git-Repo\Py_xDH\pyxdh\Validation\numerical_deriv" />
-    </key>
-    <key name="MoveFile.RECENT_KEYS">
-      <recent name="$PROJECT_DIR$" />
-      <recent name="$PROJECT_DIR$/.." />
-    </key>
-  </component>
-  <component name="RunManager" selected="Python tests.pytest for pyxdh">
-    <configuration name="NH3-HFB3LYP-dip" type="PythonConfigurationType" factoryName="Python" temporary="true" nameIsGenerated="true">
-      <module name="Py_xDH" />
-      <option name="INTERPRETER_OPTIONS" value="" />
-      <option name="PARENT_ENVS" value="true" />
-      <envs>
-        <env name="PYTHONUNBUFFERED" value="1" />
-      </envs>
-      <option name="SDK_HOME" value="" />
-      <option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-      <option name="IS_MODULE_SDK" value="true" />
-      <option name="ADD_CONTENT_ROOTS" value="true" />
-      <option name="ADD_SOURCE_ROOTS" value="true" />
-      <EXTENSION ID="PythonCoverageRunConfigurationExtension" runner="coverage.py" />
-      <option name="SCRIPT_NAME" value="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-dip.py" />
-      <option name="PARAMETERS" value="" />
-      <option name="SHOW_COMMAND_LINE" value="false" />
-      <option name="EMULATE_TERMINAL" value="false" />
-      <option name="MODULE_MODE" value="false" />
-      <option name="REDIRECT_INPUT" value="false" />
-      <option name="INPUT_FILE" value="" />
-      <method v="2" />
-    </configuration>
-    <configuration name="NH3-HFB3LYP-grad" type="PythonConfigurationType" factoryName="Python" temporary="true" nameIsGenerated="true">
-      <module name="Py_xDH" />
-      <option name="INTERPRETER_OPTIONS" value="" />
-      <option name="PARENT_ENVS" value="true" />
-      <envs>
-        <env name="PYTHONUNBUFFERED" value="1" />
-      </envs>
-      <option name="SDK_HOME" value="" />
-      <option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-      <option name="IS_MODULE_SDK" value="true" />
-      <option name="ADD_CONTENT_ROOTS" value="true" />
-      <option name="ADD_SOURCE_ROOTS" value="true" />
-      <EXTENSION ID="PythonCoverageRunConfigurationExtension" runner="coverage.py" />
-      <option name="SCRIPT_NAME" value="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-grad.py" />
-      <option name="PARAMETERS" value="" />
-      <option name="SHOW_COMMAND_LINE" value="false" />
-      <option name="EMULATE_TERMINAL" value="false" />
-      <option name="MODULE_MODE" value="false" />
-      <option name="REDIRECT_INPUT" value="false" />
-      <option name="INPUT_FILE" value="" />
-      <method v="2" />
-    </configuration>
-    <configuration name="pytest for dipderiv_mp2.Test_DipDerivMP2.test_B2PLYP_dipderiv" type="tests" factoryName="py.test" nameIsGenerated="true">
-      <module name="Py_xDH" />
-      <option name="INTERPRETER_OPTIONS" value="" />
-      <option name="PARENT_ENVS" value="true" />
-      <envs>
-        <env name="PYTHONPATH" value="/mnt/e/Git-Others/pyscf:$PYTHONPATH" />
-      </envs>
-      <option name="SDK_HOME" value="" />
-      <option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/pyxdh/DerivTwice" />
-      <option name="IS_MODULE_SDK" value="true" />
-      <option name="ADD_CONTENT_ROOTS" value="true" />
-      <option name="ADD_SOURCE_ROOTS" value="true" />
-      <EXTENSION ID="PythonCoverageRunConfigurationExtension" runner="coverage.py" />
-      <option name="_new_keywords" value="&quot;&quot;" />
-      <option name="_new_parameters" value="&quot;&quot;" />
-      <option name="_new_additionalArguments" value="&quot;&quot;" />
-      <option name="_new_target" value="&quot;dipderiv_mp2.Test_DipDerivMP2.test_B2PLYP_dipderiv&quot;" />
-      <option name="_new_targetType" value="&quot;PYTHON&quot;" />
-      <method v="2" />
-    </configuration>
-    <configuration name="pytest for pyxdh" type="tests" factoryName="py.test" nameIsGenerated="true">
-      <module name="Py_xDH" />
-      <option name="INTERPRETER_OPTIONS" value="" />
-      <option name="PARENT_ENVS" value="true" />
-      <envs>
-        <env name="PYTHONPATH" value="/mnt/e/Git-Others/pyscf:$PYTHONPATH" />
-      </envs>
-      <option name="SDK_HOME" value="$USER_HOME$/miniconda3/envs/pyxdh-dev/bin/python" />
-      <option name="WORKING_DIRECTORY" value="" />
-      <option name="IS_MODULE_SDK" value="false" />
-      <option name="ADD_CONTENT_ROOTS" value="true" />
-      <option name="ADD_SOURCE_ROOTS" value="true" />
-      <EXTENSION ID="PythonCoverageRunConfigurationExtension" runner="coverage.py" />
-      <option name="_new_keywords" value="&quot;&quot;" />
-      <option name="_new_parameters" value="&quot;&quot;" />
-      <option name="_new_additionalArguments" value="&quot;&quot;" />
-      <option name="_new_target" value="&quot;pyxdh&quot;" />
-      <option name="_new_targetType" value="&quot;PYTHON&quot;" />
-      <method v="2" />
-    </configuration>
-    <configuration name="pytest for pyxdh.DerivOnce.grad_u" type="tests" factoryName="py.test" nameIsGenerated="true">
-      <module name="Py_xDH" />
-      <option name="INTERPRETER_OPTIONS" value="" />
-      <option name="PARENT_ENVS" value="true" />
-      <envs>
-        <env name="PYTHONPATH" value="/mnt/e/Git-Others/pyscf:/mnt/e/Git-Repo/Py_xDH:$PYTHONPATH" />
-      </envs>
-      <option name="SDK_HOME" value="" />
-      <option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/pyxdh/DerivOnce" />
-      <option name="IS_MODULE_SDK" value="true" />
-      <option name="ADD_CONTENT_ROOTS" value="true" />
-      <option name="ADD_SOURCE_ROOTS" value="true" />
-      <EXTENSION ID="PythonCoverageRunConfigurationExtension" runner="coverage.py" />
-      <option name="_new_keywords" value="&quot;&quot;" />
-      <option name="_new_parameters" value="&quot;&quot;" />
-      <option name="_new_additionalArguments" value="&quot;&quot;" />
-      <option name="_new_target" value="&quot;pyxdh.DerivOnce.grad_u&quot;" />
-      <option name="_new_targetType" value="&quot;PYTHON&quot;" />
-      <method v="2" />
-    </configuration>
-    <configuration name="pytest for test_dipderiv_r.Test_DipDerivSCF" type="tests" factoryName="py.test" temporary="true" nameIsGenerated="true">
-      <module name="Py_xDH" />
-      <option name="INTERPRETER_OPTIONS" value="" />
-      <option name="PARENT_ENVS" value="true" />
-      <option name="SDK_HOME" value="" />
-      <option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/pyxdh/Test" />
-      <option name="IS_MODULE_SDK" value="true" />
-      <option name="ADD_CONTENT_ROOTS" value="true" />
-      <option name="ADD_SOURCE_ROOTS" value="true" />
-      <EXTENSION ID="PythonCoverageRunConfigurationExtension" runner="coverage.py" />
-      <option name="_new_keywords" value="&quot;&quot;" />
-      <option name="_new_parameters" value="&quot;&quot;" />
-      <option name="_new_additionalArguments" value="&quot;&quot;" />
-      <option name="_new_target" value="&quot;test_dipderiv_r.Test_DipDerivSCF&quot;" />
-      <option name="_new_targetType" value="&quot;PYTHON&quot;" />
-      <method v="2" />
-    </configuration>
-    <configuration name="pytest for test_dipole_r.TestDipoleR.test_r_b3lyp_dipole" type="tests" factoryName="py.test" temporary="true" nameIsGenerated="true">
-      <module name="Py_xDH" />
-      <option name="INTERPRETER_OPTIONS" value="" />
-      <option name="PARENT_ENVS" value="true" />
-      <option name="SDK_HOME" value="" />
-      <option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/pyxdh/Test" />
-      <option name="IS_MODULE_SDK" value="true" />
-      <option name="ADD_CONTENT_ROOTS" value="true" />
-      <option name="ADD_SOURCE_ROOTS" value="true" />
-      <EXTENSION ID="PythonCoverageRunConfigurationExtension" runner="coverage.py" />
-      <option name="_new_keywords" value="&quot;&quot;" />
-      <option name="_new_parameters" value="&quot;&quot;" />
-      <option name="_new_additionalArguments" value="&quot;&quot;" />
-      <option name="_new_target" value="&quot;test_dipole_r.TestDipoleR.test_r_b3lyp_dipole&quot;" />
-      <option name="_new_targetType" value="&quot;PYTHON&quot;" />
-      <method v="2" />
-    </configuration>
-    <configuration name="pytest for test_dipole_r.TestDipoleR.test_r_hfb3lyp_dipole" type="tests" factoryName="py.test" temporary="true" nameIsGenerated="true">
-      <module name="Py_xDH" />
-      <option name="INTERPRETER_OPTIONS" value="" />
-      <option name="PARENT_ENVS" value="true" />
-      <option name="SDK_HOME" value="" />
-      <option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/pyxdh/Test" />
-      <option name="IS_MODULE_SDK" value="true" />
-      <option name="ADD_CONTENT_ROOTS" value="true" />
-      <option name="ADD_SOURCE_ROOTS" value="true" />
-      <EXTENSION ID="PythonCoverageRunConfigurationExtension" runner="coverage.py" />
-      <option name="_new_keywords" value="&quot;&quot;" />
-      <option name="_new_parameters" value="&quot;&quot;" />
-      <option name="_new_additionalArguments" value="&quot;&quot;" />
-      <option name="_new_target" value="&quot;test_dipole_r.TestDipoleR.test_r_hfb3lyp_dipole&quot;" />
-      <option name="_new_targetType" value="&quot;PYTHON&quot;" />
-      <method v="2" />
-    </configuration>
-    <configuration name="pytest in /home/a/Git-Repo/Py_xDH/Py_xDH/pyxdh/DerivOnce/grad_uscf.py" type="tests" factoryName="py.test" nameIsGenerated="true">
-      <module name="Py_xDH" />
-      <option name="INTERPRETER_OPTIONS" value="" />
-      <option name="PARENT_ENVS" value="true" />
-      <option name="SDK_HOME" value="wsl://UBUNTU/home/a/miniconda3/bin/python" />
-      <option name="WORKING_DIRECTORY" value="" />
-      <option name="IS_MODULE_SDK" value="false" />
-      <option name="ADD_CONTENT_ROOTS" value="true" />
-      <option name="ADD_SOURCE_ROOTS" value="true" />
-      <EXTENSION ID="PythonCoverageRunConfigurationExtension" runner="coverage.py" />
-      <option name="_new_keywords" value="&quot;&quot;" />
-      <option name="_new_parameters" value="&quot;&quot;" />
-      <option name="_new_additionalArguments" value="&quot;&quot;" />
-      <option name="_new_target" value="&quot;$PROJECT_DIR$/Py_xDH/pyxdh/DerivOnce/grad_uscf.py&quot;" />
-      <option name="_new_targetType" value="&quot;PATH&quot;" />
-      <method v="2" />
-    </configuration>
-    <list>
-      <item itemvalue="Python tests.pytest for dipderiv_mp2.Test_DipDerivMP2.test_B2PLYP_dipderiv" />
-      <item itemvalue="Python tests.pytest for pyxdh" />
-      <item itemvalue="Python tests.pytest in /home/a/Git-Repo/Py_xDH/Py_xDH/pyxdh/DerivOnce/grad_uscf.py" />
-      <item itemvalue="Python tests.pytest for pyxdh.DerivOnce.grad_u" />
-      <item itemvalue="Python.NH3-HFB3LYP-grad" />
-      <item itemvalue="Python tests.pytest for test_dipole_r.TestDipoleR.test_r_hfb3lyp_dipole" />
-      <item itemvalue="Python tests.pytest for test_dipole_r.TestDipoleR.test_r_b3lyp_dipole" />
-      <item itemvalue="Python.NH3-HFB3LYP-dip" />
-      <item itemvalue="Python tests.pytest for test_dipderiv_r.Test_DipDerivSCF" />
-    </list>
-    <recent_temporary>
-      <list>
-        <item itemvalue="Python tests.pytest for test_dipderiv_r.Test_DipDerivSCF" />
-        <item itemvalue="Python tests.pytest for test_dipole_r.TestDipoleR.test_r_hfb3lyp_dipole" />
-        <item itemvalue="Python.NH3-HFB3LYP-dip" />
-        <item itemvalue="Python tests.pytest for test_dipole_r.TestDipoleR.test_r_b3lyp_dipole" />
-        <item itemvalue="Python.NH3-HFB3LYP-grad" />
-      </list>
-    </recent_temporary>
-  </component>
-  <component name="SpellCheckerSettings" RuntimeDictionaries="0" Folders="0" CustomDictionaries="0" DefaultDictionary="application-level" UseSingleDictionary="true" transferred="true" />
-  <component name="SvnConfiguration">
-    <configuration />
-  </component>
-  <component name="TaskManager">
-    <task active="true" id="Default" summary="Default task">
-      <changelist id="912d8545-b18a-4722-b0d8-e8c61f686f07" name="Default Changelist" comment="" />
-      <created>1590477786387</created>
-      <option name="number" value="Default" />
-      <option name="presentableId" value="Default" />
-      <updated>1590477786387</updated>
-      <workItem from="1590477790990" duration="73000" />
-      <workItem from="1590477885332" duration="3280000" />
-      <workItem from="1590550072941" duration="2530000" />
-      <workItem from="1590633143127" duration="5954000" />
-      <workItem from="1590716697441" duration="2438000" />
-      <workItem from="1590738965221" duration="627000" />
-      <workItem from="1590809239399" duration="1256000" />
-      <workItem from="1590975082909" duration="9658000" />
-      <workItem from="1591009998108" duration="8642000" />
-      <workItem from="1591061227904" duration="8022000" />
-      <workItem from="1591075234303" duration="526000" />
-      <workItem from="1591077870333" duration="599000" />
-      <workItem from="1591242453112" duration="2944000" />
-      <workItem from="1591251303521" duration="1641000" />
-      <workItem from="1591257014217" duration="5348000" />
-      <workItem from="1591270375544" duration="2616000" />
-      <workItem from="1591331786523" duration="5825000" />
-      <workItem from="1591579948838" duration="4710000" />
-      <workItem from="1591591692320" duration="5711000" />
-      <workItem from="1591605332759" duration="1469000" />
-      <workItem from="1591612951033" duration="10397000" />
-      <workItem from="1591665553856" duration="19078000" />
-      <workItem from="1591702790005" duration="7364000" />
-      <workItem from="1591752549766" duration="7976000" />
-      <workItem from="1591837942900" duration="11996000" />
-      <workItem from="1591876706421" duration="3246000" />
-      <workItem from="1591926492524" duration="13048000" />
-      <workItem from="1592185178887" duration="8903000" />
-      <workItem from="1592271685072" duration="17712000" />
-      <workItem from="1592359196764" duration="15809000" />
-      <workItem from="1592443184757" duration="16297000" />
-      <workItem from="1592532547876" duration="8515000" />
-      <workItem from="1592546212540" duration="4434000" />
-      <workItem from="1592621662839" duration="12562000" />
-      <workItem from="1592663576722" duration="728000" />
-      <workItem from="1592705189254" duration="7866000" />
-      <workItem from="1592724638269" duration="462000" />
-      <workItem from="1592964555916" duration="3422000" />
-      <workItem from="1593145791470" duration="882000" />
-      <workItem from="1593658255137" duration="3978000" />
-      <workItem from="1593741305116" duration="7210000" />
-      <workItem from="1593921296103" duration="2303000" />
-      <workItem from="1594187408688" duration="839000" />
-      <workItem from="1594972103344" duration="1226000" />
-      <workItem from="1595049200172" duration="40000" />
-      <workItem from="1614228935461" duration="5671000" />
-      <workItem from="1614247944230" duration="1901000" />
-      <workItem from="1614306186785" duration="2440000" />
-      <workItem from="1614402469482" duration="9048000" />
-      <workItem from="1614564847037" duration="24544000" />
-      <workItem from="1614651787175" duration="21013000" />
-      <workItem from="1614737014381" duration="15609000" />
-      <workItem from="1614758577957" duration="4933000" />
-      <workItem from="1614824129349" duration="8807000" />
-      <workItem from="1614911101508" duration="1975000" />
-      <workItem from="1614932720983" duration="2545000" />
-      <workItem from="1614996020054" duration="13404000" />
-      <workItem from="1615081105684" duration="6332000" />
-      <workItem from="1615202588739" duration="2776000" />
-      <workItem from="1615524900736" duration="1881000" />
-      <workItem from="1615612234108" duration="5413000" />
-      <workItem from="1615706218489" duration="1295000" />
-      <workItem from="1615778630855" duration="1249000" />
-      <workItem from="1615864998044" duration="1312000" />
-      <workItem from="1615869676511" duration="124000" />
-      <workItem from="1615869897128" duration="3251000" />
-      <workItem from="1615873926232" duration="598000" />
-      <workItem from="1615880695243" duration="3972000" />
-      <workItem from="1615950972300" duration="3464000" />
-      <workItem from="1616047917090" duration="14429000" />
-      <workItem from="1616123473926" duration="17197000" />
-      <workItem from="1616301533686" duration="17609000" />
-      <workItem from="1616384820158" duration="26535000" />
-      <workItem from="1616472035705" duration="14174000" />
-    </task>
-    <task id="LOCAL-00001" summary="pyxdh: UHF Gradient">
-      <created>1591017061437</created>
-      <option name="number" value="00001" />
-      <option name="presentableId" value="LOCAL-00001" />
-      <option name="project" value="LOCAL" />
-      <updated>1591017061437</updated>
-    </task>
-    <task id="LOCAL-00002" summary="pyxdh: modify nocc initialization in NCDFT, and mute warning in GridHelper">
-      <created>1591593070325</created>
-      <option name="number" value="00002" />
-      <option name="presentableId" value="LOCAL-00002" />
-      <option name="project" value="LOCAL" />
-      <updated>1591593070325</updated>
-    </task>
-    <task id="LOCAL-00003" summary="pyxdh: Now user can specify kernel engine. LibXC should be at least v5.0.0 to make LYP 3rd derivative correct.">
-      <created>1591613805618</created>
-      <option name="number" value="00003" />
-      <option name="presentableId" value="LOCAL-00003" />
-      <option name="project" value="LOCAL" />
-      <updated>1591613805618</updated>
-    </task>
-    <task id="LOCAL-00004" summary="pyxdh: UB3LYP grad">
-      <created>1591619557688</created>
-      <option name="number" value="00004" />
-      <option name="presentableId" value="LOCAL-00004" />
-      <option name="project" value="LOCAL" />
-      <updated>1591619557688</updated>
-    </task>
-    <task id="LOCAL-00005" summary="pyxdh: UHF-UB3LYP grad">
-      <created>1591708178181</created>
-      <option name="number" value="00005" />
-      <option name="presentableId" value="LOCAL-00005" />
-      <option name="project" value="LOCAL" />
-      <updated>1591708178181</updated>
-    </task>
-    <task id="LOCAL-00006" summary="doc: uks_details">
-      <created>1591881838799</created>
-      <option name="number" value="00006" />
-      <option name="presentableId" value="LOCAL-00006" />
-      <option name="project" value="LOCAL" />
-      <updated>1591881838799</updated>
-    </task>
-    <task id="LOCAL-00007" summary="pyxdh: UMP2, UB2PLYP, UXYG3, UXYGJOS">
-      <created>1591947168396</created>
-      <option name="number" value="00007" />
-      <option name="presentableId" value="LOCAL-00007" />
-      <option name="project" value="LOCAL" />
-      <updated>1591947168396</updated>
-    </task>
-    <task id="LOCAL-00008" summary="pyxdh: USCF Hessian">
-      <created>1592458930795</created>
-      <option name="number" value="00008" />
-      <option name="presentableId" value="LOCAL-00008" />
-      <option name="project" value="LOCAL" />
-      <updated>1592458930795</updated>
-    </task>
-    <task id="LOCAL-00009" summary="pyxdh: UMP2 Hessian">
-      <created>1592720317562</created>
-      <option name="number" value="00009" />
-      <option name="presentableId" value="LOCAL-00009" />
-      <option name="project" value="LOCAL" />
-      <updated>1592720317562</updated>
-    </task>
-    <task id="LOCAL-00010" summary="pyxdh: return engine to xcfun, try to trigger travis-CI build and see failed or not.">
-      <created>1614235998045</created>
-      <option name="number" value="00010" />
-      <option name="presentableId" value="LOCAL-00010" />
-      <option name="project" value="LOCAL" />
-      <updated>1614235998045</updated>
-    </task>
-    <task id="LOCAL-00011" summary="pyxdh: add dipole_uscf">
-      <created>1614403798218</created>
-      <option name="number" value="00011" />
-      <option name="presentableId" value="LOCAL-00011" />
-      <option name="project" value="LOCAL" />
-      <updated>1614403798219</updated>
-    </task>
-    <task id="LOCAL-00012" summary="pyxdh: add DipoleUMP2">
-      <created>1614404647972</created>
-      <option name="number" value="00012" />
-      <option name="presentableId" value="LOCAL-00012" />
-      <option name="project" value="LOCAL" />
-      <updated>1614404647972</updated>
-    </task>
-    <task id="LOCAL-00013" summary="pyxdh: add PolarUSCF">
-      <created>1614404822389</created>
-      <option name="number" value="00013" />
-      <option name="presentableId" value="LOCAL-00013" />
-      <option name="project" value="LOCAL" />
-      <updated>1614404822389</updated>
-    </task>
-    <task id="LOCAL-00014" summary="pyxdh: add PolarUMP2">
-      <created>1614406579150</created>
-      <option name="number" value="00014" />
-      <option name="presentableId" value="LOCAL-00014" />
-      <option name="project" value="LOCAL" />
-      <updated>1614406579150</updated>
-    </task>
-    <task id="LOCAL-00015" summary="workspace: update">
-      <created>1614406605865</created>
-      <option name="number" value="00015" />
-      <option name="presentableId" value="LOCAL-00015" />
-      <option name="project" value="LOCAL" />
-      <updated>1614406605865</updated>
-    </task>
-    <task id="LOCAL-00016" summary="pyxdh: change deriv_once_uscf.py U_1 generation method by scipy newton_krylov to see what happens">
-      <created>1614412580795</created>
-      <option name="number" value="00016" />
-      <option name="presentableId" value="LOCAL-00016" />
-      <option name="project" value="LOCAL" />
-      <updated>1614412580795</updated>
-    </task>
-    <task id="LOCAL-00017" summary="doc: init efficiency and memory reading notes">
-      <created>1615092680092</created>
-      <option name="number" value="00017" />
-      <option name="presentableId" value="LOCAL-00017" />
-      <option name="project" value="LOCAL" />
-      <updated>1615092680092</updated>
-    </task>
-    <task id="LOCAL-00018" summary="doc: update conf to allow bibtex files recompile">
-      <created>1615092898025</created>
-      <option name="number" value="00018" />
-      <option name="presentableId" value="LOCAL-00018" />
-      <option name="project" value="LOCAL" />
-      <updated>1615092898025</updated>
-    </task>
-    <task id="LOCAL-00019" summary="pyxdh: density fitting module initialized and add mp2 numerical gradient">
-      <created>1616053220241</created>
-      <option name="number" value="00019" />
-      <option name="presentableId" value="LOCAL-00019" />
-      <option name="project" value="LOCAL" />
-      <updated>1616053220241</updated>
-    </task>
-    <task id="LOCAL-00020" summary="pyxdh: rename">
-      <created>1616053411700</created>
-      <option name="number" value="00020" />
-      <option name="presentableId" value="LOCAL-00020" />
-      <option name="project" value="LOCAL" />
-      <updated>1616053411700</updated>
-    </task>
-    <task id="LOCAL-00021" summary="pyxdh/DF: add MP2 energy and clearify SCF derivative">
-      <created>1616064353875</created>
-      <option name="number" value="00021" />
-      <option name="presentableId" value="LOCAL-00021" />
-      <option name="project" value="LOCAL" />
-      <updated>1616064353875</updated>
-    </task>
-    <task id="LOCAL-00022" summary="pyxdh: add requirements, declare threads in travis, add cached_property">
-      <created>1616139467761</created>
-      <option name="number" value="00022" />
-      <option name="presentableId" value="LOCAL-00022" />
-      <option name="project" value="LOCAL" />
-      <updated>1616139467761</updated>
-    </task>
-    <task id="LOCAL-00023" summary="refactor: change test molecule and update test module in grad_r">
-      <created>1616146640292</created>
-      <option name="number" value="00023" />
-      <option name="presentableId" value="LOCAL-00023" />
-      <option name="project" value="LOCAL" />
-      <updated>1616146640293</updated>
-    </task>
-    <task id="LOCAL-00024" summary="refactor: grad_r property update">
-      <created>1616149060862</created>
-      <option name="number" value="00024" />
-      <option name="presentableId" value="LOCAL-00024" />
-      <option name="project" value="LOCAL" />
-      <updated>1616149060862</updated>
-    </task>
-    <task id="LOCAL-00025" summary="pyxdh/DF: update MP2 grad test and code">
-      <created>1616153058384</created>
-      <option name="number" value="00025" />
-      <option name="presentableId" value="LOCAL-00025" />
-      <option name="project" value="LOCAL" />
-      <updated>1616153058384</updated>
-    </task>
-    <task id="LOCAL-00026" summary="refactor: add data of NH3 from Gaussian">
-      <created>1616153756079</created>
-      <option name="number" value="00026" />
-      <option name="presentableId" value="LOCAL-00026" />
-      <option name="project" value="LOCAL" />
-      <updated>1616153756079</updated>
-    </task>
-    <task id="LOCAL-00027" summary="refactor: merge deriv_once_r and grad_r">
-      <created>1616312181278</created>
-      <option name="number" value="00027" />
-      <option name="presentableId" value="LOCAL-00027" />
-      <option name="project" value="LOCAL" />
-      <updated>1616312181278</updated>
-    </task>
-    <task id="LOCAL-00028" summary="refactor: update dipole_scf and readme">
-      <created>1616313934337</created>
-      <option name="number" value="00028" />
-      <option name="presentableId" value="LOCAL-00028" />
-      <option name="project" value="LOCAL" />
-      <updated>1616313934337</updated>
-    </task>
-    <task id="LOCAL-00029" summary="refactor: update dipole_mp2 and merge to dipole_r">
-      <created>1616314454525</created>
-      <option name="number" value="00029" />
-      <option name="presentableId" value="LOCAL-00029" />
-      <option name="project" value="LOCAL" />
-      <updated>1616314454525</updated>
-    </task>
-    <task id="LOCAL-00030" summary="refactor: update hessian">
-      <created>1616322289587</created>
-      <option name="number" value="00030" />
-      <option name="presentableId" value="LOCAL-00030" />
-      <option name="project" value="LOCAL" />
-      <updated>1616322289587</updated>
-    </task>
-    <task id="LOCAL-00031" summary="refactor: update hess_mp2 and merge to hess_r">
-      <created>1616385320414</created>
-      <option name="number" value="00031" />
-      <option name="presentableId" value="LOCAL-00031" />
-      <option name="project" value="LOCAL" />
-      <updated>1616385320414</updated>
-    </task>
-    <task id="LOCAL-00032" summary="refactor: missing __init__">
-      <created>1616385352042</created>
-      <option name="number" value="00032" />
-      <option name="presentableId" value="LOCAL-00032" />
-      <option name="project" value="LOCAL" />
-      <updated>1616385352042</updated>
-    </task>
-    <task id="LOCAL-00033" summary="refactor: update polar_scf">
-      <created>1616387380393</created>
-      <option name="number" value="00033" />
-      <option name="presentableId" value="LOCAL-00033" />
-      <option name="project" value="LOCAL" />
-      <updated>1616387380393</updated>
-    </task>
-    <task id="LOCAL-00034" summary="refactor: update polar_mp2 and merge to polar_r">
-      <created>1616387974378</created>
-      <option name="number" value="00034" />
-      <option name="presentableId" value="LOCAL-00034" />
-      <option name="project" value="LOCAL" />
-      <updated>1616387974378</updated>
-    </task>
-    <task id="LOCAL-00035" summary="refactor: update and merge to dipderiv_r">
-      <created>1616389128977</created>
-      <option name="number" value="00035" />
-      <option name="presentableId" value="LOCAL-00035" />
-      <option name="project" value="LOCAL" />
-      <updated>1616389128977</updated>
-    </task>
-    <task id="LOCAL-00036" summary="refactor: move pdB_D_r_oovv and pdB_W_I to deriv_once_r">
-      <created>1616390547759</created>
-      <option name="number" value="00036" />
-      <option name="presentableId" value="LOCAL-00036" />
-      <option name="project" value="LOCAL" />
-      <updated>1616390547759</updated>
-    </task>
-    <task id="LOCAL-00037" summary="refactor: update and merge to grad_u">
-      <created>1616408633622</created>
-      <option name="number" value="00037" />
-      <option name="presentableId" value="LOCAL-00037" />
-      <option name="project" value="LOCAL" />
-      <updated>1616408633622</updated>
-    </task>
-    <task id="LOCAL-00038" summary="refactor: update and merge to dipole_u">
-      <created>1616409876052</created>
-      <option name="number" value="00038" />
-      <option name="presentableId" value="LOCAL-00038" />
-      <option name="project" value="LOCAL" />
-      <updated>1616409876052</updated>
-    </task>
-    <task id="LOCAL-00039" summary="refactor: update and merge to hess_u">
-      <created>1616416876859</created>
-      <option name="number" value="00039" />
-      <option name="presentableId" value="LOCAL-00039" />
-      <option name="project" value="LOCAL" />
-      <updated>1616416876859</updated>
-    </task>
-    <task id="LOCAL-00040" summary="refactor: update grid_helper problem">
-      <created>1616416910906</created>
-      <option name="number" value="00040" />
-      <option name="presentableId" value="LOCAL-00040" />
-      <option name="project" value="LOCAL" />
-      <updated>1616416910906</updated>
-    </task>
-    <task id="LOCAL-00041" summary="refactor: clean up and try CI build?">
-      <created>1616417866750</created>
-      <option name="number" value="00041" />
-      <option name="presentableId" value="LOCAL-00041" />
-      <option name="project" value="LOCAL" />
-      <updated>1616417866750</updated>
-    </task>
-    <task id="LOCAL-00042" summary="refactor: gather all testing to folder, and update CI configuration">
-      <created>1616475885804</created>
-      <option name="number" value="00042" />
-      <option name="presentableId" value="LOCAL-00042" />
-      <option name="project" value="LOCAL" />
-      <updated>1616475885804</updated>
-    </task>
-    <task id="LOCAL-00043" summary="refactor: updated NH3 molecular structure as simple as CH3">
-      <created>1616478019079</created>
-      <option name="number" value="00043" />
-      <option name="presentableId" value="LOCAL-00043" />
-      <option name="project" value="LOCAL" />
-      <updated>1616478019079</updated>
-    </task>
-    <task id="LOCAL-00044" summary="refactor: re-update for NH3 molecule change">
-      <created>1616486048496</created>
-      <option name="number" value="00044" />
-      <option name="presentableId" value="LOCAL-00044" />
-      <option name="project" value="LOCAL" />
-      <updated>1616486048496</updated>
-    </task>
-    <task id="LOCAL-00045" summary="refactor: update readme">
-      <created>1616486632889</created>
-      <option name="number" value="00045" />
-      <option name="presentableId" value="LOCAL-00045" />
-      <option name="project" value="LOCAL" />
-      <updated>1616486632889</updated>
-    </task>
-    <task id="LOCAL-00046" summary="refactor: uniform test naming convention">
-      <created>1616487624873</created>
-      <option name="number" value="00046" />
-      <option name="presentableId" value="LOCAL-00046" />
-      <option name="project" value="LOCAL" />
-      <updated>1616487624873</updated>
-    </task>
-    <task id="LOCAL-00047" summary="refactor: update lgtm configuration">
-      <created>1616488520928</created>
-      <option name="number" value="00047" />
-      <option name="presentableId" value="LOCAL-00047" />
-      <option name="project" value="LOCAL" />
-      <updated>1616488520928</updated>
-    </task>
-    <option name="localTasksCounter" value="48" />
-    <servers />
-  </component>
-  <component name="TypeScriptGeneratedFilesManager">
-    <option name="version" value="3" />
-  </component>
-  <component name="Vcs.Log.Tabs.Properties">
-    <option name="TAB_STATES">
-      <map>
-        <entry key="MAIN">
-          <value>
-            <State />
-          </value>
-        </entry>
-      </map>
-    </option>
-    <option name="oldMeFiltersMigrated" value="true" />
-  </component>
-  <component name="VcsManagerConfiguration">
-    <MESSAGE value="refactor: change test molecule and update test module in grad_r" />
-    <MESSAGE value="refactor: grad_r property update" />
-    <MESSAGE value="pyxdh/DF: update MP2 grad test and code" />
-    <MESSAGE value="refactor: add data of NH3 from Gaussian" />
-    <MESSAGE value="refactor: merge deriv_once_r and grad_r" />
-    <MESSAGE value="refactor: update dipole_scf and readme" />
-    <MESSAGE value="refactor: update dipole_mp2 and merge to dipole_r" />
-    <MESSAGE value="refactor: update hessian" />
-    <MESSAGE value="refactor: update hess_mp2 and merge to hess_r" />
-    <MESSAGE value="refactor: missing __init__" />
-    <MESSAGE value="refactor: update polar_scf" />
-    <MESSAGE value="refactor: update polar_mp2 and merge to polar_r" />
-    <MESSAGE value="refactor: update and merge to dipderiv_r" />
-    <MESSAGE value="refactor: move pdB_D_r_oovv and pdB_W_I to deriv_once_r" />
-    <MESSAGE value="refactor: update and merge to grad_u" />
-    <MESSAGE value="refactor: update and merge to dipole_u" />
-    <MESSAGE value="refactor: update and merge to hess_u" />
-    <MESSAGE value="refactor: update grid_helper problem" />
-    <MESSAGE value="refactor: clean up and try CI build?" />
-    <MESSAGE value="refactor: gather all testing to folder, and update CI configuration" />
-    <MESSAGE value="refactor: updated NH3 molecular structure as simple as CH3" />
-    <MESSAGE value="refactor: re-update for NH3 molecule change" />
-    <MESSAGE value="refactor: update readme" />
-    <MESSAGE value="refactor: uniform test naming convention" />
-    <MESSAGE value="refactor: update lgtm configuration" />
-    <option name="LAST_COMMIT_MESSAGE" value="refactor: update lgtm configuration" />
-  </component>
-  <component name="XDebuggerManager">
-    <breakpoint-manager>
-      <breakpoints>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$PROJECT_DIR$/Py_xDH/pyxdh/tmp/xcfun_grid.py</url>
-          <line>17</line>
-          <option name="timeStamp" value="8" />
-        </line-breakpoint>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$USER_HOME$/AppData/Local/JetBrains/PyCharm2020.1/remote_sources/-1053058360/1179071206/pyscf/hessian/rhf.py</url>
-          <line>58</line>
-          <option name="timeStamp" value="11" />
-        </line-breakpoint>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$USER_HOME$/AppData/Local/JetBrains/PyCharm2020.1/remote_sources/-1053058360/1179071206/pyscf/hessian/rhf.py</url>
-          <line>576</line>
-          <option name="timeStamp" value="13" />
-        </line-breakpoint>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$USER_HOME$/AppData/Local/JetBrains/PyCharm2020.1/remote_sources/-1053058360/1179071206/pyscf/hessian/uhf.py</url>
-          <line>306</line>
-          <option name="timeStamp" value="14" />
-        </line-breakpoint>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$USER_HOME$/AppData/Local/JetBrains/PyCharm2020.1/remote_sources/-1053058360/1179071206/pyscf/hessian/uhf.py</url>
-          <line>341</line>
-          <option name="timeStamp" value="15" />
-        </line-breakpoint>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$PROJECT_DIR$/Py_xDH/pyxdh/DerivOnce/grad_scf.py</url>
-          <line>317</line>
-          <option name="timeStamp" value="17" />
-        </line-breakpoint>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/findiff/coefs.py</url>
-          <line>226</line>
-          <option name="timeStamp" value="21" />
-        </line-breakpoint>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$PROJECT_DIR$/tmp-debug/path-dfrhf-grad.py</url>
-          <line>19</line>
-          <option name="timeStamp" value="25" />
-        </line-breakpoint>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/pyscf/df/grad/rhf.py</url>
-          <line>38</line>
-          <option name="timeStamp" value="35" />
-        </line-breakpoint>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/pyscf/mp/mp2.py</url>
-          <line>85</line>
-          <option name="timeStamp" value="58" />
-        </line-breakpoint>
-        <line-breakpoint enabled="true" suspend="THREAD" type="python-line">
-          <url>file://$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/pyscf/hessian/rhf.py</url>
-          <line>606</line>
-          <option name="timeStamp" value="60" />
-        </line-breakpoint>
-      </breakpoints>
-    </breakpoint-manager>
-  </component>
-  <component name="com.intellij.coverage.CoverageDataManagerImpl">
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_test_grad_r_TestGradR.coverage" NAME="pytest for test_grad_r.TestGradR Coverage Results" MODIFIED="1616484735967" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_scf_TestHessR_test_r_xygjos_grad.coverage" NAME="pytest for hess_scf.TestHessR.test_r_xygjos_grad Coverage Results" MODIFIED="1616325928682" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_uscf_Test_HessUSCF.coverage" NAME="pytest for hess_uscf.Test_HessUSCF Coverage Results" MODIFIED="1592458038078" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_scf_TestHessR_test_r_mp2_hess.coverage" NAME="pytest for hess_scf.TestHessR.test_r_mp2_hess Coverage Results" MODIFIED="1616326002292" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipderiv_scf_Test_DipDerivSCF_test_r_b3lyp_dipderiv.coverage" NAME="pytest for dipderiv_scf.Test_DipDerivSCF.test_r_b3lyp_dipderiv Coverage Results" MODIFIED="1616388616714" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$deriv_once_ump2.coverage" NAME="deriv_once_ump2 Coverage Results" MODIFIED="1591939269615" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_ump2_Test_GradUMP2_test_UXYG3_grad.coverage" NAME="pytest for grad_ump2.Test_GradUMP2.test_UXYG3_grad Coverage Results" MODIFIED="1591946505376" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_test_polar_r_TestPolarR_test_r_hfb3lyp_polar.coverage" NAME="pytest for test_polar_r.TestPolarR.test_r_hfb3lyp_polar Coverage Results" MODIFIED="1616484168568" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$ucphf_hacking.coverage" NAME="ucphf_hacking Coverage Results" MODIFIED="1591681560839" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/tmp/unrestricted_test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_uscf_Test_GradUSCF_test_UHF_grad.coverage" NAME="pytest for grad_uscf.Test_GradUSCF.test_UHF_grad Coverage Results" MODIFIED="1591619117571" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_uscf_TestDipoleU_test_u_mp2_dip.coverage" NAME="pytest for dipole_uscf.TestDipoleU.test_u_mp2_dip Coverage Results" MODIFIED="1616409316082" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_scf_TestDipoleR_test_r_b3lyp_dipole.coverage" NAME="pytest for dipole_scf.TestDipoleR.test_r_b3lyp_dipole Coverage Results" MODIFIED="1616313635138" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_scf_TestGradR.coverage" NAME="pytest for grad_scf.TestGradR Coverage Results" MODIFIED="1616151784816" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_pyxdh.coverage" NAME="pytest for pyxdh Coverage Results" MODIFIED="1616485523092" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_test_hess_r_TestHessR.coverage" NAME="pytest for test_hess_r.TestHessR Coverage Results" MODIFIED="1616484206032" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_uscf_TestGradU_test_r_xygjos_grad.coverage" NAME="pytest for grad_uscf.TestGradU.test_r_xygjos_grad Coverage Results" MODIFIED="1616408247014" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$rhf.coverage" NAME="rhf Coverage Results" MODIFIED="1616477207584" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$USER_HOME$/miniconda3/envs/pyxdh-dev/lib/python3.8/site-packages/pyscf/hessian" />
-    <SUITE FILE_PATH="coverage/Py_xDH$ncdft_derivonce_uhf_ub3lyp.coverage" NAME="ncdft_derivonce_uhf_ub3lyp Coverage Results" MODIFIED="1591707031834" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_polar_scf_TestPolarR_test_r_xyg3_polar.coverage" NAME="pytest for polar_scf.TestPolarR.test_r_xyg3_polar Coverage Results" MODIFIED="1616387691162" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_scf_TestHessR_test_r_rhf_hess.coverage" NAME="pytest for hess_scf.TestHessR.test_r_rhf_hess Coverage Results" MODIFIED="1616320709720" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_uscf_TestGradU_test_r_hfb3lyp_grad.coverage" NAME="pytest for grad_uscf.TestGradU.test_r_hfb3lyp_grad Coverage Results" MODIFIED="1616397441345" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$hess_uscf.coverage" NAME="hess_uscf Coverage Results" MODIFIED="1592458024657" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_test_grad_u_TestGradU_test_u_mp2_grad.coverage" NAME="pytest for test_grad_u.TestGradU.test_u_mp2_grad Coverage Results" MODIFIED="1616478058073" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_in_grad_ump2_py.coverage" NAME="pytest in grad_ump2.py Coverage Results" MODIFIED="1591943871932" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_polar_scf_TestPolarR_test_r_mp2_hess.coverage" NAME="pytest for polar_scf.TestPolarR.test_r_mp2_hess Coverage Results" MODIFIED="1616387588499" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_r_TestHessR_test_r_mp2_hess.coverage" NAME="pytest for hess_r.TestHessR.test_r_mp2_hess Coverage Results" MODIFIED="1616390450935" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_uscf_TestGradU_test_r_xyg3_grad.coverage" NAME="pytest for grad_uscf.TestGradU.test_r_xyg3_grad Coverage Results" MODIFIED="1616408117944" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_polar_ump2_Test_PolarUMP2_test_UMP2_polar.coverage" NAME="pytest for polar_ump2.Test_PolarUMP2.test_UMP2_polar Coverage Results" MODIFIED="1614410488034" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_scf_TestHessR_test_r_xyg3_hess.coverage" NAME="pytest for hess_scf.TestHessR.test_r_xyg3_hess Coverage Results" MODIFIED="1616325852680" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_scf_TestDipoleR_test_r_hfb3lyp_dipole.coverage" NAME="pytest for dipole_scf.TestDipoleR.test_r_hfb3lyp_dipole Coverage Results" MODIFIED="1616313769216" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_test_polar_r_TestPolarR.coverage" NAME="pytest for test_polar_r.TestPolarR Coverage Results" MODIFIED="1616483470194" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_polar_uscf_TestPolarU_test_u_uhf_polar.coverage" NAME="pytest for polar_uscf.TestPolarU.test_u_uhf_polar Coverage Results" MODIFIED="1616417111874" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_scf_TestDipoleR.coverage" NAME="pytest for dipole_scf.TestDipoleR Coverage Results" MODIFIED="1616314328068" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$NH3_HFB3LYP_hess.coverage" NAME="NH3-HFB3LYP-hess Coverage Results" MODIFIED="1616484593154" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-    <SUITE FILE_PATH="coverage/Py_xDH$df_mp2_grad_mp2.coverage" NAME="df_mp2_grad_mp2 Coverage Results" MODIFIED="1616053004715" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_mp2_Test_GradMP2_test_r_mp2_grad.coverage" NAME="pytest for grad_mp2.Test_GradMP2.test_r_mp2_grad Coverage Results" MODIFIED="1616301966779" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipderiv_r_Test_DipDerivSCF_test_r_mp2_dipderiv.coverage" NAME="pytest for dipderiv_r.Test_DipDerivSCF.test_r_mp2_dipderiv Coverage Results" MODIFIED="1616390440111" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_polar_scf_TestPolarR_test_r_rhf_polar.coverage" NAME="pytest for polar_scf.TestPolarR.test_r_rhf_polar Coverage Results" MODIFIED="1616386307246" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipderiv_scf_Test_DipDerivSCF_test_r_rhf_dipderiv.coverage" NAME="pytest for dipderiv_scf.Test_DipDerivSCF.test_r_rhf_dipderiv Coverage Results" MODIFIED="1616388524905" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$xcfun_grid.coverage" NAME="xcfun_grid Coverage Results" MODIFIED="1591075406484" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/tmp" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_uscf_TestGradU_test_UB3LYP_grad.coverage" NAME="pytest for grad_uscf.TestGradU.test_UB3LYP_grad Coverage Results" MODIFIED="1616393317762" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipderiv_scf_Test_DipDerivSCF_test_r_mp2_hess.coverage" NAME="pytest for dipderiv_scf.Test_DipDerivSCF.test_r_mp2_hess Coverage Results" MODIFIED="1616388772175" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_dfscf_Test_GradDFSCF.coverage" NAME="pytest for grad_dfscf.Test_GradDFSCF Coverage Results" MODIFIED="1616051076408" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_test_dipole_r_TestDipoleR_test_r_b3lyp_dipole.coverage" NAME="pytest for test_dipole_r.TestDipoleR.test_r_b3lyp_dipole Coverage Results" MODIFIED="1616485128376" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_ump2_Test_HessUMP2.coverage" NAME="pytest for hess_ump2.Test_HessUMP2 Coverage Results" MODIFIED="1592720277026" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_ump2_Test_GradUMP2_test_UMP2_grad.coverage" NAME="pytest for grad_ump2.Test_GradUMP2.test_UMP2_grad Coverage Results" MODIFIED="1591941356764" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_polar_uscf_Test_PolarUSCF_test_UHF_polar.coverage" NAME="pytest for polar_uscf.Test_PolarUSCF.test_UHF_polar Coverage Results" MODIFIED="1614404984707" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_polar_scf_TestPolarR_test_r_b3lyp_polar.coverage" NAME="pytest for polar_scf.TestPolarR.test_r_b3lyp_polar Coverage Results" MODIFIED="1616386784218" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$test_multi.coverage" NAME="test-multi Coverage Results" MODIFIED="1614750376718" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/tmp-debug" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_uscf_TestGradU_test_u_uhf_grad.coverage" NAME="pytest for grad_uscf.TestGradU.test_u_uhf_grad Coverage Results" MODIFIED="1616393507787" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$NH3_HFB3LYP_grad.coverage" NAME="NH3-HFB3LYP-grad Coverage Results" MODIFIED="1616484911232" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-    <SUITE FILE_PATH="coverage/Py_xDH$path_dfrhf_grad.coverage" NAME="path-dfrhf-grad Coverage Results" MODIFIED="1615870704540" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/tmp-debug" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_scf_TestHessR_test_r_hfb3lyp_hess.coverage" NAME="pytest for hess_scf.TestHessR.test_r_hfb3lyp_hess Coverage Results" MODIFIED="1616323383698" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_uscf_Test_GradUSCF_test_UHF_dipole.coverage" NAME="pytest for dipole_uscf.Test_GradUSCF.test_UHF_dipole Coverage Results" MODIFIED="1614404099213" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_uscf_TestHessU_test_u_mp2_hess.coverage" NAME="pytest for hess_uscf.TestHessU.test_u_mp2_hess Coverage Results" MODIFIED="1616416031544" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$CH3_HFB3LYP_grad.coverage" NAME="CH3-HFB3LYP-grad Coverage Results" MODIFIED="1616406914773" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_ump2_Test_GradUMP2_test_UB2PLYP_grad.coverage" NAME="pytest for grad_ump2.Test_GradUMP2.test_UB2PLYP_grad Coverage Results" MODIFIED="1591942294272" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_uscf_TestHessU_test_u_uhf_hess.coverage" NAME="pytest for hess_uscf.TestHessU.test_u_uhf_hess Coverage Results" MODIFIED="1616410645372" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_uscf_TestGradU_test_u_mp2_grad.coverage" NAME="pytest for grad_uscf.TestGradU.test_u_mp2_grad Coverage Results" MODIFIED="1616407039481" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_scf_Test_GradSCF_test_res_rhf_grad.coverage" NAME="pytest for grad_scf.Test_GradSCF.test_res_rhf_grad Coverage Results" MODIFIED="1616141187044" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipderiv_scf_Test_DipDerivSCF_test_r_xyg3_dipderiv.coverage" NAME="pytest for dipderiv_scf.Test_DipDerivSCF.test_r_xyg3_dipderiv Coverage Results" MODIFIED="1616388959813" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_scf_TestDipoleR_test_r_b2plyp_dipole.coverage" NAME="pytest for dipole_scf.TestDipoleR.test_r_b2plyp_dipole Coverage Results" MODIFIED="1616314231272" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_test_dipderiv_r_Test_DipDerivSCF.coverage" NAME="pytest for test_dipderiv_r.Test_DipDerivSCF Coverage Results" MODIFIED="1616485514698" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pyscf_ump2.coverage" NAME="pyscf-ump2 Coverage Results" MODIFIED="1616402123555" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/tmp-debug" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_ump2_Test_DipoleUMP2_test_dipole_ump2.coverage" NAME="pytest for dipole_ump2.Test_DipoleUMP2.test_dipole_ump2 Coverage Results" MODIFIED="1614404607659" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$NH3_HFB3LYP_pol.coverage" NAME="NH3-HFB3LYP-pol Coverage Results" MODIFIED="1616483925395" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_scf_Test_HessSCF_test_HF_hess.coverage" NAME="pytest for hess_scf.Test_HessSCF.test_HF_hess Coverage Results" MODIFIED="1592454825835" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$libxc_kxc.coverage" NAME="libxc_kxc Coverage Results" MODIFIED="1591584199298" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/tmp/unrestricted_test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_uscf_TestDipoleU_test_u_uhf_dip.coverage" NAME="pytest for dipole_uscf.TestDipoleU.test_u_uhf_dip Coverage Results" MODIFIED="1616409104565" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$grad_uscf.coverage" NAME="grad_uscf Coverage Results" MODIFIED="1591016595229" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_mp2_Test_GradMP2_test_grad_xygjos.coverage" NAME="pytest for grad_mp2.Test_GradMP2.test_grad_xygjos Coverage Results" MODIFIED="1616311571744" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_r_TestGradR.coverage" NAME="pytest for grad_r.TestGradR Coverage Results" MODIFIED="1616311919116" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_scf_TestDipoleR_test_r_rhf_dipole.coverage" NAME="pytest for dipole_scf.TestDipoleR.test_r_rhf_dipole Coverage Results" MODIFIED="1616312542521" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_test_hess_r_TestHessR_test_r_hfb3lyp_hess.coverage" NAME="pytest for test_hess_r.TestHessR.test_r_hfb3lyp_hess Coverage Results" MODIFIED="1616484677168" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_scf_TestDipoleR_test_r_mp2_grad.coverage" NAME="pytest for dipole_scf.TestDipoleR.test_r_mp2_grad Coverage Results" MODIFIED="1616314092197" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$NO.coverage" NAME="NO Coverage Results" MODIFIED="1614410856453" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/tmp-debug" />
-    <SUITE FILE_PATH="coverage/Py_xDH$NH3_HFB3LYP_dip.coverage" NAME="NH3-HFB3LYP-dip Coverage Results" MODIFIED="1616485229657" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Validation/numerical_deriv" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_dfscf_Test_GradDFSCF_test_DFHF_grad.coverage" NAME="pytest for grad_dfscf.Test_GradDFSCF.test_DFHF_grad Coverage Results" MODIFIED="1616053151680" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_scf_TestGradR_test_HF_B3LYP_grad.coverage" NAME="pytest for grad_scf.TestGradR.test_HF_B3LYP_grad Coverage Results" MODIFIED="1616146374079" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_polar_uscf_TestPolarU_test_u_mp2_polar.coverage" NAME="pytest for polar_uscf.TestPolarU.test_u_mp2_polar Coverage Results" MODIFIED="1616417420098" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_r_TestDipoleR_test_r_hfb3lyp_dipole.coverage" NAME="pytest for dipole_r.TestDipoleR.test_r_hfb3lyp_dipole Coverage Results" MODIFIED="1616472503214" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_scf_TestHessR_test_r_b3lyp_hess.coverage" NAME="pytest for hess_scf.TestHessR.test_r_b3lyp_hess Coverage Results" MODIFIED="1616321186414" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_df_Test_GradDF_test_DFMP2_eng.coverage" NAME="pytest for grad_df.Test_GradDF.test_DFMP2_eng Coverage Results" MODIFIED="1616064041270" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_DerivOnce_grad_scf_TestGradR_test_r_hfb3lyp_grad.coverage" NAME="pytest for DerivOnce.grad_scf.TestGradR.test_r_hfb3lyp_grad Coverage Results" MODIFIED="1616147320120" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_in_grad_uscf_py.coverage" NAME="pytest in grad_uscf.py Coverage Results" MODIFIED="1591017002521" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_df_Test_GradDF_test_DFMP2_grad.coverage" NAME="pytest for grad_df.Test_GradDF.test_DFMP2_grad Coverage Results" MODIFIED="1616056802956" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_uscf_TestGradU_test_u_b3lyp_grad.coverage" NAME="pytest for grad_uscf.TestGradU.test_u_b3lyp_grad Coverage Results" MODIFIED="1616393840767" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_test_dipole_r_TestDipoleR.coverage" NAME="pytest for test_dipole_r.TestDipoleR Coverage Results" MODIFIED="1616484770550" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_df_Test_GradDF.coverage" NAME="pytest for grad_df.Test_GradDF Coverage Results" MODIFIED="1616417852168" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_uscf_Test_GradUSCF_test_UHF_UB3LYP_grad.coverage" NAME="pytest for grad_uscf.Test_GradUSCF.test_UHF_UB3LYP_grad Coverage Results" MODIFIED="1592462821589" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_ump2_Test_GradUMP2_test_UXYGJOS_grad.coverage" NAME="pytest for grad_ump2.Test_GradUMP2.test_UXYGJOS_grad Coverage Results" MODIFIED="1591947102344" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$test_mp2.coverage" NAME="test-mp2 Coverage Results" MODIFIED="1615870573159" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/tmp-debug" />
-    <SUITE FILE_PATH="coverage/Py_xDH$findiff_try.coverage" NAME="findiff-try Coverage Results" MODIFIED="1614242051226" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/tmp-debug" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_mp2_Test_DipoleMP2_test_dipole_xyg3.coverage" NAME="pytest for dipole_mp2.Test_DipoleMP2.test_dipole_xyg3 Coverage Results" MODIFIED="1591592861708" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipole_scf_TestDipoleR_test_r_xyg3_dipole.coverage" NAME="pytest for dipole_scf.TestDipoleR.test_r_xyg3_dipole Coverage Results" MODIFIED="1616314281520" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_mp2_Test_GradMP2_test_grad_xyg3.coverage" NAME="pytest for grad_mp2.Test_GradMP2.test_grad_xyg3 Coverage Results" MODIFIED="1616311486237" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_polar_scf_TestPolarR_test_r_hfb3lyp_hess.coverage" NAME="pytest for polar_scf.TestPolarR.test_r_hfb3lyp_hess Coverage Results" MODIFIED="1616387315200" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_hess_uscf_Test_HessUSCF_test_UHF_hess.coverage" NAME="pytest for hess_uscf.Test_HessUSCF.test_UHF_hess Coverage Results" MODIFIED="1592462783561" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_uscf_Test_GradUSCF_test_UB3LYP_grad.coverage" NAME="pytest for grad_uscf.Test_GradUSCF.test_UB3LYP_grad Coverage Results" MODIFIED="1591619463301" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_scf_Test_GradSCF_test_r_b3lyp_grad.coverage" NAME="pytest for grad_scf.Test_GradSCF.test_r_b3lyp_grad Coverage Results" MODIFIED="1616142767642" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_polar_scf_TestPolarR_test_r_xygjos_polar.coverage" NAME="pytest for polar_scf.TestPolarR.test_r_xygjos_polar Coverage Results" MODIFIED="1616387784115" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_mp2_Test_GradMP2_test_r_b2plyp_grad.coverage" NAME="pytest for grad_mp2.Test_GradMP2.test_r_b2plyp_grad Coverage Results" MODIFIED="1616311229281" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$test_xcfun.coverage" NAME="test_xcfun Coverage Results" MODIFIED="1591272538650" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/tmp/unrestricted_test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$grad_ump2.coverage" NAME="grad_ump2 Coverage Results" MODIFIED="1591941335995" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_dipderiv_mp2_Test_DipDerivMP2_test_B2PLYP_dipderiv.coverage" NAME="pytest for dipderiv_mp2.Test_DipDerivMP2.test_B2PLYP_dipderiv Coverage Results" MODIFIED="1591607224381" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivTwice" />
-    <SUITE FILE_PATH="coverage/Py_xDH$grid_gen.coverage" NAME="grid_gen Coverage Results" MODIFIED="1590480714382" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/tmp_dft_speed" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_test_dipole_r_TestDipoleR_test_r_hfb3lyp_dipole.coverage" NAME="pytest for test_dipole_r.TestDipoleR.test_r_hfb3lyp_dipole Coverage Results" MODIFIED="1616485255084" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/Test" />
-    <SUITE FILE_PATH="coverage/Py_xDH$pytest_for_grad_df_Test_GradDF_test_DFHF_grad.coverage" NAME="pytest for grad_df.Test_GradDF.test_DFHF_grad Coverage Results" MODIFIED="1616063930599" SOURCE_PROVIDER="com.intellij.coverage.DefaultCoverageFileProvider" RUNNER="coverage.py" COVERAGE_BY_TEST_ENABLED="true" COVERAGE_TRACING_ENABLED="false" WORKING_DIRECTORY="$PROJECT_DIR$/pyxdh/DerivOnce" />
-  </component>
-</project>
\ No newline at end of file
diff --git a/.readthedocs.yml b/.readthedocs.yml
index 4e7eee0..f6190cd 100644
--- a/.readthedocs.yml
+++ b/.readthedocs.yml
@@ -7,12 +7,13 @@ submodules:
   include: all
 
 build:
-  image: latest
+  image: ubuntu-22.04
+  apt_packages:
+    - pandoc
 
 python:
   version: 3.7
   install:
     - requirements: docs/requirements.yml
-  system_packages: true
 
 formats: [htmlzip]
diff --git a/README.md b/README.md
index 02c4a7b..89e7cba 100644
--- a/README.md
+++ b/README.md
@@ -2,7 +2,7 @@
 
 **This project is under going code refactorization. Document code is currently not updated. Unrestricted and RI implementation is on-going.**
 
-**程序正在进行重构。其所对应的文档目前还没有更新。开窍层与 RI 实现目前还有待完善。**
+**程序正在进行重构。其所对应的文档目前还没有更新。开壳层与 RI 实现目前还有待完善。**
 
 |         | Badges   |
 | :------ | :------- |
diff --git a/docs/requirements.yml b/docs/requirements.yml
index c4edbbf..3ce3312 100644
--- a/docs/requirements.yml
+++ b/docs/requirements.yml
@@ -1,9 +1,9 @@
-numpy!=1.16
+numpy
 scipy
 jupyter
 matplotlib
 sphinx
 nbsphinx
-nbconvert!=5.4
+nbconvert
 sphinx_rtd_theme
 sphinxcontrib-bibtex
diff --git a/docs/source/conf.py b/docs/source/conf.py
index 73fbe39..fd22ba4 100644
--- a/docs/source/conf.py
+++ b/docs/source/conf.py
@@ -180,5 +180,5 @@
     "qcbasic/basic_rhf.bib",
     "qcbasic/basic_b2plyp.bib",
     "qcbasic/basic_xyg3.bib",
-    "ref.bib",
+    # "ref.bib",
 ]
diff --git a/requirements.txt b/requirements.txt
index 804c231..ff06ba4 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,7 +1,5 @@
-pyscf>=1.7.1
-numpy!=1.16
+pyscf==2.5.0
 opt_einsum
-scipy
 jupyter
 sphinx
 nbsphinx