diff --git a/share/qchem_option.db b/share/qchem_option.db
index 8f4586b9..3b39f7bd 100644
Binary files a/share/qchem_option.db and b/share/qchem_option.db differ
diff --git a/src/Network/SshConnection.C b/src/Network/SshConnection.C
index f2c69fcf..45f89be5 100644
--- a/src/Network/SshConnection.C
+++ b/src/Network/SshConnection.C
@@ -305,6 +305,7 @@ void SshConnection::authenticate(AuthenticationT const authentication, QString&
switch (rc) {
case LIBSSH2_ERROR_NONE:
m_status = Connection::Authenticated;
+ QLOG_INFO() << "SSH Connection established";
break;
case LIBSSH2_ERROR_PUBLICKEY_NOT_FOUND:
diff --git a/src/Process/JobMonitor.C b/src/Process/JobMonitor.C
index c07f6dd4..184c60c3 100644
--- a/src/Process/JobMonitor.C
+++ b/src/Process/JobMonitor.C
@@ -492,6 +492,8 @@ bool JobMonitor::getQueueResources(Server* server, QChemJobInfo& qchemJobInfo)
if (list.isEmpty()) {
QLOG_DEBUG() << "QueueResources List is empty, getting queue information";
QString info(server->queueInfo());
+ QLOG_TRACE() << info;
+
ServerConfiguration::QueueSystemT queueSystem(configuration.queueSystem());
switch (queueSystem) {
diff --git a/src/Qui/AdcTab.h b/src/Qui/AdcTab.h
new file mode 100644
index 00000000..6bc14225
--- /dev/null
+++ b/src/Qui/AdcTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_ADCTAB_H
+#define QUI_ADCTAB_H
+
+/*!
+ * \file AdcTab.h
+ *
+ * \brief contains class definitions associated with the ADC tab
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_AdcTab.h"
+
+
+namespace Qui {
+
+class AdcTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ AdcTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::AdcTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/AdcTab.ui b/src/Qui/AdcTab.ui
new file mode 100644
index 00000000..2d8adadb
--- /dev/null
+++ b/src/Qui/AdcTab.ui
@@ -0,0 +1,140 @@
+
+
+ AdcTab
+
+
+
+ 0
+ 0
+ 391
+ 234
+
+
+
+ Form
+
+
+ -
+
+
-
+
+
+ Circular Dichroism
+
+
+
+ -
+
+
+ Spin-Orbit Coupling
+
+
+
+ -
+
+
+ Energy Corrections
+
+
+
+ -
+
+
-
+
+
+ Singlet States
+
+
+ qui_adc_states1
+
+
+
+ -
+
+
+ -
+
+
+ Triplet States
+
+
+ qui_adc_states2
+
+
+
+ -
+
+
+ -
+
+
+ Core Orbitals
+
+
+
+ -
+
+
+
+
+ -
+
+
+ Two-Photon Absorption
+
+
+
+ -
+
+
+ Excited State Properties
+
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 166
+ 18
+
+
+
+
+ -
+
+
+ State-to-State Properties
+
+
+
+ -
+
+
+ Use DIIS
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/AimdTab.h b/src/Qui/AimdTab.h
new file mode 100644
index 00000000..10d23977
--- /dev/null
+++ b/src/Qui/AimdTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_AIMDTAB_H
+#define QUI_AIMDTAB_H
+
+/*!
+ * \file AimdTab.h
+ *
+ * \brief contains class definitions associated with the AIMDtab
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_AimdTab.h"
+
+
+namespace Qui {
+
+class AimdTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ AimdTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::AimdTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/AimdTab.ui b/src/Qui/AimdTab.ui
new file mode 100644
index 00000000..efaca484
--- /dev/null
+++ b/src/Qui/AimdTab.ui
@@ -0,0 +1,136 @@
+
+
+ AimdTab
+
+
+
+ 0
+ 0
+ 461
+ 163
+
+
+
+ Form
+
+
+ -
+
+
-
+
+
+ Deuterate
+
+
+
+ -
+
+
+ -
+
+
+ -
+
+
+ a.u.
+
+
+
+ -
+
+
+ Electron Mass
+
+
+
+ -
+
+
+ Time Step
+
+
+
+ -
+
+
+ a.u.
+
+
+ 9999
+
+
+
+ -
+
+
+ Initial Velocities
+
+
+
+ -
+
+
+ -
+
+
+ K
+
+
+ 9999
+
+
+
+ -
+
+
+ Method
+
+
+
+ -
+
+
+ Number of Steps
+
+
+
+ -
+
+
+ Temperature
+
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 40
+ 20
+
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 17
+ 0
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/AttenuationParameterTab.h b/src/Qui/AttenuationParameterTab.h
new file mode 100644
index 00000000..a27f7450
--- /dev/null
+++ b/src/Qui/AttenuationParameterTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_ATTENUATIONPARAMETERTAB_H
+#define QUI_ATTENUATIONPARAMETERTAB_H
+
+/*!
+ * \file AttenuationParameterTab.h
+ *
+ * \brief contains class definitions associated with the Attenuation Parameter
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_AttenuationParameterTab.h"
+
+
+namespace Qui {
+
+class AttenuationParameterTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ AttenuationParameterTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::AttenuationParameterTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/AttenuationParameterTab.ui b/src/Qui/AttenuationParameterTab.ui
new file mode 100644
index 00000000..ba8764b9
--- /dev/null
+++ b/src/Qui/AttenuationParameterTab.ui
@@ -0,0 +1,65 @@
+
+
+ AttenuationParameterTab
+
+
+
+ 0
+ 0
+ 302
+ 84
+
+
+
+ Form
+
+
+ -
+
+
-
+
+
+ Omega
+
+
+
+ -
+
+
+ 3
+
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 53
+ 20
+
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/AuxiliaryBasisTab.h b/src/Qui/AuxiliaryBasisTab.h
new file mode 100644
index 00000000..330de747
--- /dev/null
+++ b/src/Qui/AuxiliaryBasisTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_AUXILIARYBASISTAB_H
+#define QUI_AUXILIARYBASISTAB_H
+
+/*!
+ * \file AuxiliaryBasis.h
+ *
+ * \brief contains class definitions associated with the Auxiliary Basis
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_AuxiliaryBasisTab.h"
+
+
+namespace Qui {
+
+class AuxiliaryBasisTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ AuxiliaryBasisTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::AuxiliaryBasisTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/AuxiliaryBasisTab.ui b/src/Qui/AuxiliaryBasisTab.ui
new file mode 100644
index 00000000..31741c6c
--- /dev/null
+++ b/src/Qui/AuxiliaryBasisTab.ui
@@ -0,0 +1,61 @@
+
+
+ AuxiliaryBasisTab
+
+
+
+ 0
+ 0
+ 302
+ 84
+
+
+
+ Form
+
+
+ -
+
+
-
+
+
+ RI Fitting Basis
+
+
+
+ -
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 53
+ 20
+
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/CisTab.h b/src/Qui/CisTab.h
new file mode 100644
index 00000000..35d4229f
--- /dev/null
+++ b/src/Qui/CisTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_CISTAB_H
+#define QUI_CISTAB_H
+
+/*!
+ * \file CISTab.h
+ *
+ * \brief contains class definitions associated with the CIS/TDDFT tab
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_CisTab.h"
+
+
+namespace Qui {
+
+class CisTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ CisTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::CisTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/CisTab.ui b/src/Qui/CisTab.ui
new file mode 100644
index 00000000..0d799c6f
--- /dev/null
+++ b/src/Qui/CisTab.ui
@@ -0,0 +1,158 @@
+
+
+ CisTab
+
+
+
+ 0
+ 0
+ 426
+ 200
+
+
+
+ Form
+
+
+ -
+
+
-
+
+
+ Analyze Amplitudes
+
+
+
+ -
+
+
+ State To Optimize
+
+
+
+ -
+
+
+ Excited State Moments
+
+
+
+ -
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 40
+ 20
+
+
+
+
+ -
+
+
+ XCIS
+
+
+
+ -
+
+
+ -
+
+
+ Transition Moments
+
+
+
+ -
+
+
+ SF-XCIS
+
+
+
+ -
+
+
+ Number of Roots
+
+
+
+ -
+
+
+ RPA
+
+
+
+ -
+
+
+ Singlets
+
+
+
+ -
+
+
+ Spin Flip
+
+
+
+ -
+
+
+ State Mulliken Charges
+
+
+
+ -
+
+
+ Triplets
+
+
+
+ -
+
+
+ Analyze Relaxed Density
+
+
+
+ -
+
+
+ NTO Pairs
+
+
+
+ -
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/EomTab.h b/src/Qui/EomTab.h
new file mode 100644
index 00000000..83400d21
--- /dev/null
+++ b/src/Qui/EomTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_EOMTAB_H
+#define QUI_EOMTAB_H
+
+/*!
+ * \file EomTab.h
+ *
+ * \brief contains class definitions associated with the EOM tab
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_EomTab.h"
+
+
+namespace Qui {
+
+class EomTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ EomTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::EomTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/EomTab.ui b/src/Qui/EomTab.ui
new file mode 100644
index 00000000..d07a14d8
--- /dev/null
+++ b/src/Qui/EomTab.ui
@@ -0,0 +1,173 @@
+
+
+ EomTab
+
+
+
+ 0
+ 0
+ 488
+ 172
+
+
+
+ Form
+
+
+ -
+
+
-
+
+
+ EE
+
+
+
+ -
+
+
+ SF
+
+
+
+ -
+
+
+ IP
+
+
+
+ -
+
+
+ EA
+
+
+
+ -
+
+
+ DIP
+
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 40
+ 20
+
+
+
+
+
+
+ -
+
+
-
+
+
+ Singlets
+
+
+
+ -
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 40
+ 20
+
+
+
+
+ -
+
+
+ Triplets
+
+
+
+ -
+
+
+ -
+
+
+ Excited State Properties
+
+
+
+ -
+
+
+ Transition Properties
+
+
+
+ -
+
+
+ 2 Electron Transition Properties
+
+
+
+ -
+
+
+ State to optimize
+
+
+
+ -
+
+
+
+ 0
+ 0
+
+
+
+
+ 1677715
+ 16777215
+
+
+
+
+ 0
+ 0
+
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/FreezingStringTab.h b/src/Qui/FreezingStringTab.h
new file mode 100644
index 00000000..d39a5cd3
--- /dev/null
+++ b/src/Qui/FreezingStringTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_FREEZINGSTRINGTAB_H
+#define QUI_FREEZINGSTRINGTAB_H
+
+/*!
+ * \file FreezingStringTab.h
+ *
+ * \brief contains class definitions associated with the Freezing String tab
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_FreezingStringTab.h"
+
+
+namespace Qui {
+
+class FreezingStringTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ FreezingStringTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::FreezingStringTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/FreezingStringTab.ui b/src/Qui/FreezingStringTab.ui
new file mode 100644
index 00000000..77e99241
--- /dev/null
+++ b/src/Qui/FreezingStringTab.ui
@@ -0,0 +1,91 @@
+
+
+ FreezingStringTab
+
+
+
+ 0
+ 0
+ 396
+ 99
+
+
+
+ Form
+
+
+ -
+
+
-
+
+
+ -
+
+
+ Nodes
+
+
+
+ -
+
+
+ Opt Method
+
+
+
+ -
+
+
+ Interpolation
+
+
+
+ -
+
+
+ Gradient Steps
+
+
+
+ -
+
+
+ -
+
+
+ -
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 40
+ 20
+
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/FrequenciesTab.h b/src/Qui/FrequenciesTab.h
new file mode 100644
index 00000000..866632dc
--- /dev/null
+++ b/src/Qui/FrequenciesTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_FREQUENCIESTAB_H
+#define QUI_FREQUENCIESTAB_H
+
+/*!
+ * \file FrequenciesTab.h
+ *
+ * \brief contains class definitions associated with the Frequencies tab
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_FrequenciesTab.h"
+
+
+namespace Qui {
+
+class FrequenciesTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ FrequenciesTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::FrequenciesTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/FrequenciesTab.ui b/src/Qui/FrequenciesTab.ui
new file mode 100644
index 00000000..7710a351
--- /dev/null
+++ b/src/Qui/FrequenciesTab.ui
@@ -0,0 +1,105 @@
+
+
+ FrequenciesTab
+
+
+
+ 0
+ 0
+ 414
+ 159
+
+
+
+ Form
+
+
+ -
+
+
+ Raman Frequencies
+
+
+
+ -
+
+
+ Isotopic Analysis
+
+
+
+ -
+
+
+ Project Out Translational And Rotational Degrees Of Freedom
+
+
+
+ -
+
+
+ Compute Anharmonic Corrections
+
+
+
+ -
+
+
-
+
+
+ Qt::Horizontal
+
+
+ QSizePolicy::Fixed
+
+
+
+ 40
+ 20
+
+
+
+
+ -
+
+
+ VCI Quanta
+
+
+
+ -
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 40
+ 20
+
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/InputDialog.C b/src/Qui/InputDialog.C
index bd0f26b7..263e4237 100644
--- a/src/Qui/InputDialog.C
+++ b/src/Qui/InputDialog.C
@@ -69,6 +69,18 @@ namespace Qui {
InputDialog::InputDialog(QWidget* parent) : QMainWindow(parent),
+ m_adcTab(this),
+ m_aimdTab(this),
+ m_attenuationParameterTab(this),
+ m_auxiliaryBasisTab(this),
+ m_cisTab(this),
+ m_eomTab(this),
+ m_freezingStringTab(this),
+ m_frequenciesTab(this),
+ m_primaryBasisTab(this),
+ m_propertiesTab(this),
+ m_reactionPathTab(this),
+ m_transitionStateTab(this),
m_db(OptionDatabase::instance()), m_reg(OptionRegister::instance()),
m_taint(false), m_currentJob(0), m_fileIn("")
{
@@ -131,7 +143,8 @@ InputDialog::~InputDialog()
void InputDialog::initializeToolBoxOptions()
{
- int numberOfUndeletedPages(2);
+/*
+ int numberOfUndeletedPages(2); // wtf are these?
while (m_ui.toolBoxOptions->count() > numberOfUndeletedPages) {
QWidget* widget(m_ui.toolBoxOptions->widget(0));
QString name(m_ui.toolBoxOptions->itemText(0));
@@ -139,6 +152,31 @@ void InputDialog::initializeToolBoxOptions()
m_ui.toolBoxOptions->removeItem(0);
m_toolBoxOptions.insert(name, widget);
}
+*/
+ m_toolBoxOptions.insert("ADC", &m_adcTab);
+ m_adcTab.hide();
+ m_toolBoxOptions.insert("Ab Initio MD", &m_aimdTab);
+ m_aimdTab.hide();
+ m_toolBoxOptions.insert("Attenuation Parameter", &m_attenuationParameterTab);
+ m_attenuationParameterTab.hide();
+ m_toolBoxOptions.insert("Auxiliary Basis", &m_auxiliaryBasisTab);
+ m_auxiliaryBasisTab.hide();
+ m_toolBoxOptions.insert("CIS/TD-DFT", &m_cisTab);
+ m_cisTab.hide();
+ m_toolBoxOptions.insert("EOM", &m_eomTab);
+ m_eomTab.hide();
+ m_toolBoxOptions.insert("Freezing String", &m_freezingStringTab);
+ m_freezingStringTab.hide();
+ m_toolBoxOptions.insert("Frequencies", &m_frequenciesTab);
+ m_frequenciesTab.hide();
+ m_toolBoxOptions.insert("Primary Basis", &m_primaryBasisTab);
+ m_primaryBasisTab.hide();
+ m_toolBoxOptions.insert("Properties", &m_propertiesTab);
+ m_propertiesTab.hide();
+ m_toolBoxOptions.insert("Reaction Path", &m_reactionPathTab);
+ m_reactionPathTab.hide();
+ m_toolBoxOptions.insert("Transition State", &m_transitionStateTab);
+ m_transitionStateTab.hide();
}
diff --git a/src/Qui/InputDialog.h b/src/Qui/InputDialog.h
index 558cdcbb..dcfd422d 100644
--- a/src/Qui/InputDialog.h
+++ b/src/Qui/InputDialog.h
@@ -28,6 +28,19 @@
#include "ui_QuiMainWindow.h"
#include "QChemJobInfo.h"
+#include "AdcTab.h"
+#include "AimdTab.h"
+#include "AttenuationParameterTab.h"
+#include "AuxiliaryBasisTab.h"
+#include "CisTab.h"
+#include "EomTab.h"
+#include "FreezingStringTab.h"
+#include "FrequenciesTab.h"
+#include "PrimaryBasisTab.h"
+#include "PropertiesTab.h"
+#include "ReactionPathTab.h"
+#include "TransitionStateTab.h"
+
#include
#include
@@ -133,6 +146,22 @@ class InputDialog : public QMainWindow {
private:
// ---------- Data ----------
Ui::MainWindow m_ui;
+ // Tool Box tabs
+ AdcTab m_adcTab;
+ AimdTab m_aimdTab;
+ AttenuationParameterTab m_attenuationParameterTab;
+ AuxiliaryBasisTab m_auxiliaryBasisTab;
+ CisTab m_cisTab;
+ EomTab m_eomTab;
+ FreezingStringTab m_freezingStringTab;
+ FrequenciesTab m_frequenciesTab;
+ PrimaryBasisTab m_primaryBasisTab;
+ PropertiesTab m_propertiesTab;
+ ReactionPathTab m_reactionPathTab;
+ TransitionStateTab m_transitionStateTab;
+
+
+
IQmol::Process::QChemJobInfo m_qchemJobInfo;
OptionDatabase& m_db;
@@ -149,6 +178,7 @@ class InputDialog : public QMainWindow {
QMap m_toolBoxOptions;
+
// ---------- Functions ----------
void finalizeJob(Job*);
diff --git a/src/Qui/InputDialogLogic.C b/src/Qui/InputDialogLogic.C
index 755a7f52..e590842a 100644
--- a/src/Qui/InputDialogLogic.C
+++ b/src/Qui/InputDialogLogic.C
@@ -402,7 +402,7 @@ void InputDialog::initializeQuiLogic()
method.addRule(rule);
- s = "Atenuation Parameter";
+ s = "Attenuation Parameter";
rule = If(requiresOmega,
AddPage(m_ui.toolBoxOptions, m_toolBoxOptions.value(s), s),
RemovePage(m_ui.toolBoxOptions, s)
@@ -442,21 +442,21 @@ void InputDialog::initializeQuiLogic()
method.addRule(
If(isADC,
- Disable(m_ui.adc_prop_cd) + Disable(m_ui.adc_prop_soc)
+ Disable(m_adcTab.m_ui.adc_prop_cd) + Disable(m_adcTab.m_ui.adc_prop_soc)
)
);
method.addRule(
If(method == "ADC(2)" || method == "SOS-ADC(2)",
- Enable(m_ui.adc_do_diis),
- Disable(m_ui.adc_do_diis)
+ Enable(m_adcTab.m_ui.adc_do_diis),
+ Disable(m_adcTab.m_ui.adc_do_diis)
)
);
method.addRule(
If(isCVS_ADC,
- Show(m_ui.qui_adc_core) + Show(m_ui.label_adc_core),
- Hide(m_ui.qui_adc_core) + Hide(m_ui.label_adc_core)
+ Show(m_adcTab.m_ui.qui_adc_core) + Show(m_adcTab.m_ui.label_adc_core),
+ Hide(m_adcTab.m_ui.qui_adc_core) + Hide(m_adcTab.m_ui.label_adc_core)
)
);
@@ -593,8 +593,8 @@ void InputDialog::initializeQuiLogic()
QtNode& anharmonic(reg.get("ANHARMONIC"));
anharmonic.addRule(
If (anharmonic == QtTrue,
- Enable(m_ui.vci),
- Disable(m_ui.vci)
+ Enable(m_frequenciesTab.m_ui.vci),
+ Disable(m_frequenciesTab.m_ui.vci)
)
);
@@ -603,16 +603,16 @@ void InputDialog::initializeQuiLogic()
QtNode& aimd_method(reg.get("AIMD_METHOD"));
aimd_method.addRule(
If (aimd_method == "BOMD",
- Disable(m_ui.deuterate),
- Enable(m_ui.deuterate)
+ Disable(m_aimdTab.m_ui.deuterate),
+ Enable(m_aimdTab.m_ui.deuterate)
)
);
QtNode& aimd_initial_velocities(reg.get("AIMD_INITIAL_VELOCITIES"));
aimd_initial_velocities.addRule(
If (aimd_initial_velocities == QString("Thermal"),
- Enable(m_ui.aimd_temp),
- Disable(m_ui.aimd_temp)
+ Enable(m_aimdTab.m_ui.aimd_temp),
+ Disable(m_aimdTab.m_ui.aimd_temp)
)
);
@@ -620,8 +620,8 @@ void InputDialog::initializeQuiLogic()
// Setup -> Transition State
job_type.addRule(
If (job_type == "Transition State",
- Enable(m_ui.geom_opt_mode),
- Disable(m_ui.geom_opt_mode))
+ Enable(m_transitionStateTab.m_ui.geom_opt_mode),
+ Disable(m_transitionStateTab.m_ui.geom_opt_mode))
);
@@ -630,8 +630,10 @@ void InputDialog::initializeQuiLogic()
If(job_type == "Geometry" || job_type == "Reaction Path" ||
job_type == "Frequencies" || job_type == "Transition State" ||
job_type == "Forces" || job_type == "PES Scan",
- Enable(m_ui.cis_state_derivative) + Enable(m_ui.label_cis_state_derivative),
- Disable(m_ui.cis_state_derivative) + Disable(m_ui.label_cis_state_derivative)
+ Enable(m_cisTab.m_ui.cis_state_derivative) +
+ Enable(m_cisTab.m_ui.label_cis_state_derivative),
+ Disable(m_cisTab.m_ui.cis_state_derivative) +
+ Disable(m_cisTab.m_ui.label_cis_state_derivative)
)
);
@@ -647,11 +649,11 @@ void InputDialog::initializeQuiLogic()
);
spin_flip_xcis.addRule(
- If(spin_flip_xcis == QtTrue, Disable(m_ui.sts_mom), Enable(m_ui.sts_mom))
+ If(spin_flip_xcis == QtTrue, Disable(m_cisTab.m_ui.sts_mom), Enable(m_cisTab.m_ui.sts_mom))
);
QtNode& spin_flip(reg.get("SPIN_FLIP"));
- rule = If(method == "TD-DFT" && spin_flip == QtTrue, Disable(m_ui.rpa), Enable(m_ui.rpa));
+ rule = If(method == "TD-DFT" && spin_flip == QtTrue, Disable(m_cisTab.m_ui.rpa), Enable(m_cisTab.m_ui.rpa));
method.addRule(rule);
spin_flip.addRule(rule);
@@ -669,8 +671,10 @@ void InputDialog::initializeQuiLogic()
QtNode& qui_eom_states2(reg.get("QUI_EOM_STATES2"));
rule = If((qui_eom_ee == QtTrue || qui_eom_dip == QtTrue) && multiplicity != "1",
- Hide(m_ui.label_eom2) + Hide(m_ui.qui_eom_states2),
- Show(m_ui.label_eom2) + Show(m_ui.qui_eom_states2));
+ Hide(m_eomTab.m_ui.label_eom2)
+ + Hide(m_eomTab.m_ui.qui_eom_states2),
+ Show(m_eomTab.m_ui.label_eom2)
+ + Show(m_eomTab.m_ui.qui_eom_states2));
qui_eom_ee.addRule(rule); qui_eom_sf.addRule(rule); qui_eom_ip.addRule(rule);
qui_eom_ea.addRule(rule); qui_eom_dip.addRule(rule); multiplicity.addRule(rule);
@@ -681,24 +685,33 @@ void InputDialog::initializeQuiLogic()
QtNode& ee_triplets(reg.get("EE_TRIPLETS"));
rule = If(qui_eom_ee == QtTrue && multiplicity == "1",
- Enable(m_ui.ee_singlets) + Enable(m_ui.ee_triplets) + Disable(m_ui.ee_states)
- + ee_singlets.makeSameAs(qui_eom_states1) + ee_triplets.makeSameAs(qui_eom_states2)
- + SetLabel(m_ui.label_eom1, "Singlets") + SetLabel(m_ui.label_eom2, "Triplets")
+ Enable(m_ui.ee_singlets)
+ + Enable(m_ui.ee_triplets)
+ + Disable(m_ui.ee_states)
+ + ee_singlets.makeSameAs(qui_eom_states1)
+ + ee_triplets.makeSameAs(qui_eom_states2)
+ + SetLabel(m_eomTab.m_ui.label_eom1, "Singlets")
+ + SetLabel(m_eomTab.m_ui.label_eom2, "Triplets")
);
qui_eom_ee.addRule(rule); qui_eom_states1.addRule(rule);
multiplicity.addRule(rule); qui_eom_states2.addRule(rule);
rule = If(qui_eom_ee == QtTrue && multiplicity != "1",
- Disable(m_ui.ee_singlets) + Disable(m_ui.ee_triplets) + Enable(m_ui.ee_states)
- + ee_states.makeSameAs(qui_eom_states1) + SetLabel(m_ui.label_eom1, "States")
+ Disable(m_ui.ee_singlets)
+ + Disable(m_ui.ee_triplets)
+ + Enable(m_ui.ee_states)
+ + ee_states.makeSameAs(qui_eom_states1)
+ + SetLabel(m_eomTab.m_ui.label_eom1, "States")
);
qui_eom_ee.addRule(rule); qui_eom_states1.addRule(rule);
multiplicity.addRule(rule);
rule = If(qui_eom_ee == QtFalse,
- Disable(m_ui.ee_singlets) + Disable(m_ui.ee_triplets) + Disable(m_ui.ee_states));
+ Disable(m_ui.ee_singlets)
+ + Disable(m_ui.ee_triplets)
+ + Disable(m_ui.ee_states));
qui_eom_ee.addRule(rule); qui_eom_sf.addRule(rule); qui_eom_dip.addRule(rule);
qui_eom_ip.addRule(rule); qui_eom_ea.addRule(rule);
@@ -710,17 +723,24 @@ void InputDialog::initializeQuiLogic()
QtNode& dip_triplets(reg.get("DIP_TRIPLETS"));
rule = If(qui_eom_dip == QtTrue && multiplicity == "1",
- Enable(m_ui.dip_singlets) + Enable(m_ui.dip_triplets) + Disable(m_ui.dip_states)
- + dip_singlets.makeSameAs(qui_eom_states1) + dip_triplets.makeSameAs(qui_eom_states2)
- + SetLabel(m_ui.label_eom1, "Singlets") + SetLabel(m_ui.label_eom2, "Triplets")
+ Enable(m_ui.dip_singlets)
+ + Enable(m_ui.dip_triplets)
+ + Disable(m_ui.dip_states)
+ + dip_singlets.makeSameAs(qui_eom_states1)
+ + dip_triplets.makeSameAs(qui_eom_states2)
+ + SetLabel(m_eomTab.m_ui.label_eom1, "Singlets")
+ + SetLabel(m_eomTab.m_ui.label_eom2, "Triplets")
);
qui_eom_dip.addRule(rule); qui_eom_states1.addRule(rule);
multiplicity.addRule(rule); qui_eom_states2.addRule(rule);
rule = If(qui_eom_dip == QtTrue && multiplicity != "1",
- Disable(m_ui.dip_singlets) + Disable(m_ui.dip_triplets) + Enable(m_ui.dip_states)
- + dip_states.makeSameAs(qui_eom_states1) + SetLabel(m_ui.label_eom1, "States")
+ Disable(m_ui.dip_singlets)
+ + Disable(m_ui.dip_triplets)
+ + Enable(m_ui.dip_states)
+ + dip_states.makeSameAs(qui_eom_states1)
+ + SetLabel(m_eomTab.m_ui.label_eom1, "States")
);
qui_eom_dip.addRule(rule); qui_eom_states1.addRule(rule);
@@ -738,9 +758,12 @@ void InputDialog::initializeQuiLogic()
QtNode& dsf_states(reg.get("DSF_STATES"));
rule = If(qui_eom_sf == QtTrue,
- Enable(m_ui.sf_states) + Enable(m_ui.dsf_states)
- + sf_states.makeSameAs(qui_eom_states1) + dsf_states.makeSameAs(qui_eom_states2)
- + SetLabel(m_ui.label_eom1, "Spin-Flip") + SetLabel(m_ui.label_eom2, "Double SF")
+ Enable(m_ui.sf_states)
+ + Enable(m_ui.dsf_states)
+ + sf_states.makeSameAs(qui_eom_states1)
+ + dsf_states.makeSameAs(qui_eom_states2)
+ + SetLabel(m_eomTab.m_ui.label_eom1, "Spin-Flip")
+ + SetLabel(m_eomTab.m_ui.label_eom2, "Double SF")
);
qui_eom_sf.addRule(rule); qui_eom_states1.addRule(rule); qui_eom_states2.addRule(rule);
@@ -755,9 +778,12 @@ void InputDialog::initializeQuiLogic()
QtNode& ip_beta(reg.get("EOM_IP_BETA"));
rule = If(qui_eom_ip == QtTrue,
- Enable(m_ui.eom_ip_alpha) + Enable(m_ui.eom_ip_beta)
- + ip_beta.makeSameAs(qui_eom_states1) + ip_alpha.makeSameAs(qui_eom_states2)
- + SetLabel(m_ui.label_eom1, "Beta") + SetLabel(m_ui.label_eom2, "Alpha")
+ Enable(m_ui.eom_ip_alpha)
+ + Enable(m_ui.eom_ip_beta)
+ + ip_beta.makeSameAs(qui_eom_states1)
+ + ip_alpha.makeSameAs(qui_eom_states2)
+ + SetLabel(m_eomTab.m_ui.label_eom1, "Beta")
+ + SetLabel(m_eomTab.m_ui.label_eom2, "Alpha")
);
qui_eom_ip.addRule(rule); qui_eom_states1.addRule(rule); qui_eom_states2.addRule(rule);
@@ -774,7 +800,7 @@ void InputDialog::initializeQuiLogic()
rule = If(qui_eom_ea == QtTrue,
Enable(m_ui.eom_ea_alpha) + Enable(m_ui.eom_ea_beta)
+ ea_beta.makeSameAs(qui_eom_states1) + ea_alpha.makeSameAs(qui_eom_states2)
- + SetLabel(m_ui.label_eom1, "Beta") + SetLabel(m_ui.label_eom2, "Alpha")
+ + SetLabel(m_eomTab.m_ui.label_eom1, "Beta") + SetLabel(m_eomTab.m_ui.label_eom2, "Alpha")
);
qui_eom_ea.addRule(rule); qui_eom_states1.addRule(rule); qui_eom_states2.addRule(rule);
@@ -789,8 +815,8 @@ void InputDialog::initializeQuiLogic()
If(job_type == "Geometry" || job_type == "Reaction Path" ||
job_type == "Frequencies" || job_type == "Transition State" ||
job_type == "Forces",
- Enable(m_ui.cc_state_to_opt) + Enable(m_ui.label_cc_state_to_opt),
- Disable(m_ui.cc_state_to_opt) + Disable(m_ui.label_cc_state_to_opt)
+ Enable(m_eomTab.m_ui.cc_state_to_opt) + Enable(m_eomTab.m_ui.label_cc_state_to_opt),
+ Disable(m_eomTab.m_ui.cc_state_to_opt) + Disable(m_eomTab.m_ui.label_cc_state_to_opt)
)
);
@@ -798,19 +824,19 @@ void InputDialog::initializeQuiLogic()
QtNode& qui_adc_es1(reg.get("QUI_ADC_STATES1"));
QtNode& qui_adc_es2(reg.get("QUI_ADC_STATES2"));
- rule = If(isADCandCS, Show(m_ui.label_adc2) + Show(m_ui.qui_adc_states2));
+ rule = If(isADCandCS, Show(m_adcTab.m_ui.label_adc2) + Show(m_adcTab.m_ui.qui_adc_states2));
method.addRule(rule);
multiplicity.addRule(rule);
- rule = If(isADCandOS, Hide(m_ui.label_adc2) + Hide(m_ui.qui_adc_states2));
+ rule = If(isADCandOS, Hide(m_adcTab.m_ui.label_adc2) + Hide(m_adcTab.m_ui.qui_adc_states2));
method.addRule(rule);
multiplicity.addRule(rule);
rule = If(isADCandCS,
Enable(m_ui.ee_singlets) + Enable(m_ui.ee_triplets) + Disable(m_ui.ee_states)
- + SetLabel(m_ui.label_adc1, "Singlets") + SetLabel(m_ui.label_adc2, "Triplets")
+ + SetLabel(m_adcTab.m_ui.label_adc1, "Singlets") + SetLabel(m_adcTab.m_ui.label_adc2, "Triplets")
+ ee_singlets.makeSameAs(qui_adc_es1) + ee_triplets.makeSameAs(qui_adc_es2));
method.addRule(rule);
@@ -820,7 +846,7 @@ void InputDialog::initializeQuiLogic()
rule = If(isADCandOS,
Disable(m_ui.ee_singlets) + Disable(m_ui.ee_triplets) + Enable(m_ui.ee_states)
- + SetLabel(m_ui.label_adc1, "States")
+ + SetLabel(m_adcTab.m_ui.label_adc1, "States")
+ ee_states.makeSameAs(qui_adc_es1));
method.addRule(rule);
@@ -839,9 +865,14 @@ void InputDialog::initializeQuiLogic()
)
);
- method.addRule(If(isADC, Enable(m_ui.adc_ecorr)));
- method.addRule(If(isCVS_ADC, Disable(m_ui.adc_ecorr)));
- method.addRule(If(method == "SOS-ADC(2)" || method == "SOS-ADC(2)-x", Disable(m_ui.adc_ecorr)));
+ method.addRule(If(isADC, Enable(m_adcTab.m_ui.adc_ecorr)));
+ method.addRule(If(isCVS_ADC, Disable(m_adcTab.m_ui.adc_ecorr)));
+ method.addRule(
+ If(method == "SOS-ADC(2)" ||
+ method == "SOS-ADC(2)-x",
+ Disable(m_adcTab.m_ui.adc_ecorr)
+ )
+ );
QtNode& qui_adc_core(reg.get("QUI_ADC_CORE"));
QtNode& cc_rest_occ(reg.get("CC_REST_OCC"));
diff --git a/src/Qui/PrimaryBasisTab.h b/src/Qui/PrimaryBasisTab.h
new file mode 100644
index 00000000..fd5b1172
--- /dev/null
+++ b/src/Qui/PrimaryBasisTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_PRIMARYBASISTAB_H
+#define QUI_PRIMARYBASISTAB_H
+
+/*!
+ * \file PrimaryBasis.h
+ *
+ * \brief contains class definitions associated with the Primary Basis
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_PrimaryBasisTab.h"
+
+
+namespace Qui {
+
+class PrimaryBasisTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ PrimaryBasisTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::PrimaryBasisTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/PrimaryBasisTab.ui b/src/Qui/PrimaryBasisTab.ui
new file mode 100644
index 00000000..cad6b38d
--- /dev/null
+++ b/src/Qui/PrimaryBasisTab.ui
@@ -0,0 +1,54 @@
+
+
+ PrimaryBasisTab
+
+
+
+ 0
+ 0
+ 302
+ 84
+
+
+
+ Form
+
+
+ -
+
+
-
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 53
+ 20
+
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/PropertiesTab.h b/src/Qui/PropertiesTab.h
new file mode 100644
index 00000000..8f590762
--- /dev/null
+++ b/src/Qui/PropertiesTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_PROPERTIESTAB_H
+#define QUI_PROPERTIESTAB_H
+
+/*!
+ * \file PropertiesTab.h
+ *
+ * \brief contains class definitions associated with the Properties tab
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_PropertiesTab.h"
+
+
+namespace Qui {
+
+class PropertiesTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ PropertiesTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::PropertiesTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/PropertiesTab.ui b/src/Qui/PropertiesTab.ui
new file mode 100644
index 00000000..8bf5acc9
--- /dev/null
+++ b/src/Qui/PropertiesTab.ui
@@ -0,0 +1,68 @@
+
+
+ PropertiesTab
+
+
+
+ 0
+ 0
+ 332
+ 75
+
+
+
+ Form
+
+
+ -
+
+
-
+
+
+ Property
+
+
+
+ -
+
+
+ -
+
+
+ Save G[Px] Data
+
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 40
+ 20
+
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/Qui.pro b/src/Qui/Qui.pro
index 0a1802bc..a5fad4c2 100644
--- a/src/Qui/Qui.pro
+++ b/src/Qui/Qui.pro
@@ -27,10 +27,19 @@ SOURCES += \
$$PWD/RemSection.C \
$$PWD/ReadInput.C \
+
HEADERS += \
$$PWD/Actions.h \
+ $$PWD/AdcTab.h \
+ $$PWD/AimdTab.h \
+ $$PWD/AttenuationParameterTab.h \
+ $$PWD/AuxiliaryBasisTab.h \
+ $$PWD/CisTab.h \
$$PWD/Conditions.h \
+ $$PWD/EomTab.h \
$$PWD/ExternalChargesSection.h \
+ $$PWD/FreezingStringTab.h \
+ $$PWD/FrequenciesTab.h \
$$PWD/GeometryConstraint.h \
$$PWD/InputDialog.h \
$$PWD/KeywordSection.h \
@@ -44,17 +53,33 @@ HEADERS += \
$$PWD/OptionEditors.h \
$$PWD/OptSection.h \
$$PWD/PcmSection.h \
+ $$PWD/PrimaryBasisTab.h \
+ $$PWD/PropertiesTab.h \
$$PWD/QuiJob.h \
$$PWD/Qui.h \
$$PWD/QuiMolecule.h \
$$PWD/QtNode.h \
+ $$PWD/ReactionPathTab.h \
$$PWD/Register.h \
$$PWD/RemSection.h \
+ $$PWD/TransitionStateTab.h \
FORMS += \
+ $$PWD/AdcTab.ui \
+ $$PWD/AimdTab.ui \
+ $$PWD/AttenuationParameterTab.ui \
+ $$PWD/AuxiliaryBasisTab.ui \
+ $$PWD/CisTab.ui \
+ $$PWD/EomTab.ui \
+ $$PWD/FreezingStringTab.ui \
+ $$PWD/FrequenciesTab.ui \
$$PWD/GeometryConstraintDialog.ui \
$$PWD/OptionDatabaseForm.ui \
$$PWD/OptionListEditor.ui \
$$PWD/OptionNumberEditor.ui \
- $$PWD/QuiMainWindow.ui
+ $$PWD/PrimaryBasisTab.ui \
+ $$PWD/PropertiesTab.ui \
+ $$PWD/QuiMainWindow.ui \
+ $$PWD/ReactionPathTab.ui \
+ $$PWD/TransitionStateTab.ui \
diff --git a/src/Qui/QuiMainWindow.ui b/src/Qui/QuiMainWindow.ui
index 7ddea877..ae4e1316 100644
--- a/src/Qui/QuiMainWindow.ui
+++ b/src/Qui/QuiMainWindow.ui
@@ -7,7 +7,7 @@
0
0
982
- 645
+ 854
@@ -447,7 +447,7 @@ QToolButton:checked {
0
0
523
- 577
+ 526
@@ -457,1147 +457,18 @@ QToolButton:checked {
true
- 5
+ 1
-1
-
-
-
- 0
- 0
- 499
- 77
-
-
-
- Auxiliary Basis
-
-
- -
-
-
-
-
-
- RI Basis
-
-
-
- -
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 9
-
-
-
-
-
-
-
-
-
- 0
- 0
- 136
- 60
-
-
-
- Primary Basis
-
-
- -
-
-
-
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 197
-
-
-
-
-
-
-
-
-
- 0
- 0
- 160
- 60
-
-
-
- Atenuation Parameter
-
-
- -
-
-
-
-
-
- Omega
-
-
-
- -
-
-
- 3
-
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 8
-
-
-
-
-
-
-
-
-
- 0
- 0
- 165
- 60
-
-
-
- Transition State
-
-
- -
-
-
-
-
-
- Follow Mode
-
-
-
- -
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 8
-
-
-
-
-
-
-
-
-
- 0
- 0
- 100
- 30
-
-
-
- Freezing String
-
-
-
-
- 10
- 0
- 392
- 64
-
-
-
- -
-
-
- Nodes
-
-
-
- -
-
-
- -
-
-
- Interpolation
-
-
-
- -
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
- -
-
-
- Gradient Steps
-
-
-
- -
-
-
- -
-
-
- Opt Method
-
-
-
- -
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 13
-
-
-
-
-
-
-
-
-
-
- 0
- 0
- 499
- 200
-
-
-
- CIS/TD-DFT
-
-
- -
-
-
-
-
-
- Analyze Amplitudes
-
-
-
- -
-
-
- State To Optimize
-
-
-
- -
-
-
- Excited State Moments
-
-
-
- -
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
- -
-
-
- XCIS
-
-
-
- -
-
-
- -
-
-
- Transition Moments
-
-
-
- -
-
-
- SF-XCIS
-
-
-
- -
-
-
- Number of Roots
-
-
-
- -
-
-
- RPA
-
-
-
- -
-
-
- Singlets
-
-
-
- -
-
-
- Spin Flip
-
-
-
- -
-
-
- State Mulliken Charges
-
-
-
- -
-
-
- Triplets
-
-
-
- -
-
-
- Analyze Relaxed Density
-
-
-
- -
-
-
- NTO Pairs
-
-
-
- -
-
-
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 18
-
-
-
-
-
-
-
-
-
- 0
- 0
- 383
- 162
-
-
-
- EOM
-
-
- -
-
-
-
-
-
- EE
-
-
-
- -
-
-
- SF
-
-
-
- -
-
-
- IP
-
-
-
- -
-
-
- EA
-
-
-
- -
-
-
- DIP
-
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
-
-
- -
-
-
-
-
-
- Singlets
-
-
-
- -
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
- -
-
-
- Triplets
-
-
-
- -
-
-
- -
-
-
-
-
-
- State to optimize
-
-
-
- -
-
-
-
- 0
- 0
-
-
-
-
- 105
- 16777215
-
-
-
-
- 0
- 0
-
-
-
-
-
-
- -
-
-
- Excited State Properties
-
-
-
- -
-
-
- Transition Properties
-
-
-
- -
-
-
- 2 Electron Transition Properties
-
-
-
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 40
-
-
-
-
-
-
-
-
-
- 0
- 0
- 379
- 211
-
-
-
- ADC
-
-
- -
-
-
-
-
-
-
-
-
- Singlet States
-
-
- qui_adc_states1
-
-
-
- -
-
-
- -
-
-
- Triplet States
-
-
- qui_adc_states2
-
-
-
- -
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
- -
-
-
- Core Orbitals
-
-
-
- -
-
-
-
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
-
-
-
-
- -
-
-
-
-
-
- Use DIIS
-
-
-
- -
-
-
- State-to-State Properties
-
-
-
- -
-
-
- Two-Photon Absorption
-
-
-
- -
-
-
- Excited State Properties
-
-
-
- -
-
-
- Spin-Orbit Coupling
-
-
-
- -
-
-
- Energy Corrections
-
-
-
- -
-
-
- Circular Dichroism
-
-
-
-
-
-
-
-
-
-
-
-
- 0
- 0
- 447
- 163
-
-
-
- Ab Initio MD
-
-
- -
-
-
-
-
-
- Deuterate
-
-
-
- -
-
-
- -
-
-
- -
-
-
- a.u.
-
-
-
- -
-
-
- Electron Mass
-
-
-
- -
-
-
- Time Step
-
-
-
- -
-
-
- a.u.
-
-
- 9999
-
-
-
- -
-
-
- Initial Velocities
-
-
-
- -
-
-
- -
-
-
- K
-
-
- 9999
-
-
-
- -
-
-
- Method
-
-
-
- -
-
-
- Number of Steps
-
-
-
- -
-
-
- Temperature
-
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 112
-
-
-
-
-
-
-
-
-
- 0
- 0
- 329
- 64
-
-
-
- Reaction Path
-
-
- -
-
-
-
-
-
- Direction
-
-
-
- -
-
-
- -
-
-
- Max Cycles
-
-
-
- -
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 40
-
-
-
-
-
-
-
-
-
- 0
- 0
- 410
- 146
-
-
-
- Frequencies
-
-
- -
-
-
- Raman Frequencies
-
-
-
- -
-
-
- Isotopic Analysis
-
-
-
- -
-
-
- Project Out Translational And Rotational Degrees Of Freedom
-
-
-
- -
-
-
- Compute Anharmonic Corrections
-
-
-
- -
-
-
-
-
-
- Qt::Horizontal
-
-
- QSizePolicy::Fixed
-
-
-
- 40
- 20
-
-
-
-
- -
-
-
- VCI Quanta
-
-
-
- -
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 11
-
-
-
-
-
-
-
-
-
- 0
- 0
- 195
- 83
-
-
-
- Properties
-
-
- -
-
-
-
-
-
- Property
-
-
-
- -
-
-
- -
-
-
- Qt::Horizontal
-
-
-
- 40
- 20
-
-
-
-
-
-
- -
-
-
- Save G[Px] Data
-
-
-
- -
-
-
- Qt::Vertical
-
-
-
- 20
- 15
-
-
-
-
-
-
0
0
- 391
- 155
+ 499
+ 434
@@ -1742,8 +613,8 @@ QToolButton:checked {
0
0
- 334
- 89
+ 499
+ 434
@@ -1766,26 +637,6 @@ QToolButton:checked {
- -
-
-
-
-
-
- Qt::Horizontal
-
-
- QSizePolicy::Fixed
-
-
-
- 10
- 5
-
-
-
-
-
-
-
diff --git a/src/Qui/ReactionPathTab.h b/src/Qui/ReactionPathTab.h
new file mode 100644
index 00000000..b0b642d5
--- /dev/null
+++ b/src/Qui/ReactionPathTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_REACTIONPATHTAB_H
+#define QUI_REACTIONPATHTAB_H
+
+/*!
+ * \file ReactionPathTab.h
+ *
+ * \brief contains class definitions associated with the Reaction Path tab
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_ReactionPathTab.h"
+
+
+namespace Qui {
+
+class ReactionPathTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ ReactionPathTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::ReactionPathTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/ReactionPathTab.ui b/src/Qui/ReactionPathTab.ui
new file mode 100644
index 00000000..99db9e17
--- /dev/null
+++ b/src/Qui/ReactionPathTab.ui
@@ -0,0 +1,71 @@
+
+
+ ReactionPathTab
+
+
+
+ 0
+ 0
+ 363
+ 89
+
+
+
+ Form
+
+
+
-
+
+
-
+
+
+ Direction
+
+
+
+ -
+
+
+ -
+
+
+ Max Cycles
+
+
+
+ -
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 40
+ 20
+
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+
diff --git a/src/Qui/TransitionStateTab.h b/src/Qui/TransitionStateTab.h
new file mode 100644
index 00000000..693c9c53
--- /dev/null
+++ b/src/Qui/TransitionStateTab.h
@@ -0,0 +1,34 @@
+#ifndef QUI_TRANSITIONSTATETAB_H
+#define QUI_TRANSITIONSTATETAB_H
+
+/*!
+ * \file TransitionStateTab.h
+ *
+ * \brief contains class definitions associated with the Transition State
+ * in the toolBoxOptions widget of the QUI.
+ *
+ * \author Andrew Gilbert
+ * \date May 2019
+ */
+
+#include "ui_TransitionStateTab.h"
+
+
+namespace Qui {
+
+class TransitionStateTab : public QWidget {
+
+ Q_OBJECT
+
+ public:
+ TransitionStateTab(QWidget* parent) : QWidget(parent) {
+ m_ui.setupUi(this);
+ }
+
+ // Public access for the logic to operate
+ Ui::TransitionStateTab m_ui;
+};
+
+} // end namespaces Qui
+
+#endif
diff --git a/src/Qui/TransitionStateTab.ui b/src/Qui/TransitionStateTab.ui
new file mode 100644
index 00000000..878cc8c6
--- /dev/null
+++ b/src/Qui/TransitionStateTab.ui
@@ -0,0 +1,61 @@
+
+
+ TransitionStateTab
+
+
+
+ 0
+ 0
+ 298
+ 74
+
+
+
+ Form
+
+
+ -
+
+
-
+
+
+ Follow Mode
+
+
+
+ -
+
+
+ -
+
+
+ Qt::Horizontal
+
+
+
+ 40
+ 20
+
+
+
+
+
+
+ -
+
+
+ Qt::Vertical
+
+
+
+ 20
+ 21
+
+
+
+
+
+
+
+
+