Source code for schrodinger.application.jaguar.gui.ui.scf_tab_ui
# -*- coding: utf-8 -*-
# Form implementation generated from reading ui file '/scr/buildbot/src/mmshare/python/modules/schrodinger/application/jaguar/gui/ui/scf_tab.ui'
#
# Created by: PyQt5 UI code generator 5.15.4
#
# WARNING: Any manual changes made to this file will be lost when pyuic5 is
# run again. Do not edit this file unless you know what you are doing.
from PyQt5 import QtCore, QtGui, QtWidgets
[docs]class Ui_Form(object):
[docs] def setupUi(self, Form):
Form.setObjectName("Form")
Form.resize(578, 458)
self.verticalLayout_3 = QtWidgets.QVBoxLayout(Form)
self.verticalLayout_3.setObjectName("verticalLayout_3")
self.horizontalLayout = QtWidgets.QHBoxLayout()
self.horizontalLayout.setObjectName("horizontalLayout")
self.form_layout = QtWidgets.QFormLayout()
self.form_layout.setObjectName("form_layout")
self.accuracy_lbl = QtWidgets.QLabel(Form)
self.accuracy_lbl.setObjectName("accuracy_lbl")
self.form_layout.setWidget(0, QtWidgets.QFormLayout.LabelRole, self.accuracy_lbl)
self.label_2 = QtWidgets.QLabel(Form)
self.label_2.setObjectName("label_2")
self.form_layout.setWidget(1, QtWidgets.QFormLayout.LabelRole, self.label_2)
self.accuracy_combo = EnhancedComboBox(Form)
self.accuracy_combo.setObjectName("accuracy_combo")
self.form_layout.setWidget(0, QtWidgets.QFormLayout.FieldRole, self.accuracy_combo)
self.initial_guess_combo = EnhancedComboBox(Form)
self.initial_guess_combo.setObjectName("initial_guess_combo")
self.form_layout.setWidget(1, QtWidgets.QFormLayout.FieldRole, self.initial_guess_combo)
self.horizontalLayout.addLayout(self.form_layout)
spacerItem = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout.addItem(spacerItem)
self.verticalLayout_3.addLayout(self.horizontalLayout)
self.criteria_gb = QtWidgets.QGroupBox(Form)
self.criteria_gb.setObjectName("criteria_gb")
self.formLayout_2 = QtWidgets.QFormLayout(self.criteria_gb)
self.formLayout_2.setObjectName("formLayout_2")
self.label_3 = QtWidgets.QLabel(self.criteria_gb)
self.label_3.setObjectName("label_3")
self.formLayout_2.setWidget(0, QtWidgets.QFormLayout.LabelRole, self.label_3)
self.label_4 = QtWidgets.QLabel(self.criteria_gb)
self.label_4.setObjectName("label_4")
self.formLayout_2.setWidget(1, QtWidgets.QFormLayout.LabelRole, self.label_4)
self.label_5 = QtWidgets.QLabel(self.criteria_gb)
self.label_5.setObjectName("label_5")
self.formLayout_2.setWidget(2, QtWidgets.QFormLayout.LabelRole, self.label_5)
self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
self.horizontalLayout_2.setObjectName("horizontalLayout_2")
self.maximum_iterations_sb = QtWidgets.QSpinBox(self.criteria_gb)
self.maximum_iterations_sb.setMinimum(1)
self.maximum_iterations_sb.setMaximum(999999999)
self.maximum_iterations_sb.setProperty("value", 48)
self.maximum_iterations_sb.setObjectName("maximum_iterations_sb")
self.horizontalLayout_2.addWidget(self.maximum_iterations_sb)
spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_2.addItem(spacerItem1)
self.formLayout_2.setLayout(0, QtWidgets.QFormLayout.FieldRole, self.horizontalLayout_2)
self.horizontalLayout_3 = QtWidgets.QHBoxLayout()
self.horizontalLayout_3.setObjectName("horizontalLayout_3")
self.energy_change_le = QtWidgets.QLineEdit(self.criteria_gb)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.energy_change_le.sizePolicy().hasHeightForWidth())
self.energy_change_le.setSizePolicy(sizePolicy)
self.energy_change_le.setObjectName("energy_change_le")
self.horizontalLayout_3.addWidget(self.energy_change_le)
self.label_6 = QtWidgets.QLabel(self.criteria_gb)
self.label_6.setObjectName("label_6")
self.horizontalLayout_3.addWidget(self.label_6)
spacerItem2 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_3.addItem(spacerItem2)
self.formLayout_2.setLayout(1, QtWidgets.QFormLayout.FieldRole, self.horizontalLayout_3)
self.horizontalLayout_4 = QtWidgets.QHBoxLayout()
self.horizontalLayout_4.setObjectName("horizontalLayout_4")
self.rms_density_matrix_change_le = QtWidgets.QLineEdit(self.criteria_gb)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.rms_density_matrix_change_le.sizePolicy().hasHeightForWidth())
self.rms_density_matrix_change_le.setSizePolicy(sizePolicy)
self.rms_density_matrix_change_le.setObjectName("rms_density_matrix_change_le")
self.horizontalLayout_4.addWidget(self.rms_density_matrix_change_le)
spacerItem3 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_4.addItem(spacerItem3)
self.formLayout_2.setLayout(2, QtWidgets.QFormLayout.FieldRole, self.horizontalLayout_4)
self.verticalLayout_3.addWidget(self.criteria_gb)
self.methods_gb = QtWidgets.QGroupBox(Form)
self.methods_gb.setObjectName("methods_gb")
self.verticalLayout = QtWidgets.QVBoxLayout(self.methods_gb)
self.verticalLayout.setObjectName("verticalLayout")
self.formLayout_3 = QtWidgets.QFormLayout()
self.formLayout_3.setObjectName("formLayout_3")
self.label_7 = QtWidgets.QLabel(self.methods_gb)
self.label_7.setObjectName("label_7")
self.formLayout_3.setWidget(0, QtWidgets.QFormLayout.LabelRole, self.label_7)
self.label_8 = QtWidgets.QLabel(self.methods_gb)
self.label_8.setObjectName("label_8")
self.formLayout_3.setWidget(1, QtWidgets.QFormLayout.LabelRole, self.label_8)
self.initial_temp_lbl = QtWidgets.QLabel(self.methods_gb)
self.initial_temp_lbl.setEnabled(False)
self.initial_temp_lbl.setObjectName("initial_temp_lbl")
self.formLayout_3.setWidget(2, QtWidgets.QFormLayout.LabelRole, self.initial_temp_lbl)
self.label_10 = QtWidgets.QLabel(self.methods_gb)
self.label_10.setObjectName("label_10")
self.formLayout_3.setWidget(3, QtWidgets.QFormLayout.LabelRole, self.label_10)
self.horizontalLayout_5 = QtWidgets.QHBoxLayout()
self.horizontalLayout_5.setObjectName("horizontalLayout_5")
self.scf_level_shift_le = QtWidgets.QLineEdit(self.methods_gb)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.scf_level_shift_le.sizePolicy().hasHeightForWidth())
self.scf_level_shift_le.setSizePolicy(sizePolicy)
self.scf_level_shift_le.setObjectName("scf_level_shift_le")
self.horizontalLayout_5.addWidget(self.scf_level_shift_le)
self.label_11 = QtWidgets.QLabel(self.methods_gb)
self.label_11.setObjectName("label_11")
self.horizontalLayout_5.addWidget(self.label_11)
spacerItem4 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_5.addItem(spacerItem4)
self.formLayout_3.setLayout(0, QtWidgets.QFormLayout.FieldRole, self.horizontalLayout_5)
self.thermal_smearing_combo = EnhancedComboBox(self.methods_gb)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.thermal_smearing_combo.sizePolicy().hasHeightForWidth())
self.thermal_smearing_combo.setSizePolicy(sizePolicy)
self.thermal_smearing_combo.setObjectName("thermal_smearing_combo")
self.formLayout_3.setWidget(1, QtWidgets.QFormLayout.FieldRole, self.thermal_smearing_combo)
self.horizontalLayout_6 = QtWidgets.QHBoxLayout()
self.horizontalLayout_6.setObjectName("horizontalLayout_6")
self.initial_temp_le = QtWidgets.QLineEdit(self.methods_gb)
self.initial_temp_le.setEnabled(False)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.initial_temp_le.sizePolicy().hasHeightForWidth())
self.initial_temp_le.setSizePolicy(sizePolicy)
self.initial_temp_le.setObjectName("initial_temp_le")
self.horizontalLayout_6.addWidget(self.initial_temp_le)
self.initial_temp_unit_lbl = QtWidgets.QLabel(self.methods_gb)
self.initial_temp_unit_lbl.setEnabled(False)
self.initial_temp_unit_lbl.setObjectName("initial_temp_unit_lbl")
self.horizontalLayout_6.addWidget(self.initial_temp_unit_lbl)
spacerItem5 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_6.addItem(spacerItem5)
self.formLayout_3.setLayout(2, QtWidgets.QFormLayout.FieldRole, self.horizontalLayout_6)
self.convergence_scheme_combo = EnhancedComboBox(self.methods_gb)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Fixed, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.convergence_scheme_combo.sizePolicy().hasHeightForWidth())
self.convergence_scheme_combo.setSizePolicy(sizePolicy)
self.convergence_scheme_combo.setObjectName("convergence_scheme_combo")
self.formLayout_3.setWidget(3, QtWidgets.QFormLayout.FieldRole, self.convergence_scheme_combo)
self.verticalLayout.addLayout(self.formLayout_3)
self.force_convergence_cb = QtWidgets.QCheckBox(self.methods_gb)
self.force_convergence_cb.setObjectName("force_convergence_cb")
self.verticalLayout.addWidget(self.force_convergence_cb)
self.verticalLayout_3.addWidget(self.methods_gb)
self.groupBox_3 = QtWidgets.QGroupBox(Form)
self.groupBox_3.setObjectName("groupBox_3")
self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.groupBox_3)
self.verticalLayout_2.setObjectName("verticalLayout_2")
self.fixed_symmetry_cb = QtWidgets.QCheckBox(self.groupBox_3)
self.fixed_symmetry_cb.setObjectName("fixed_symmetry_cb")
self.verticalLayout_2.addWidget(self.fixed_symmetry_cb)
self.consistent_orbitals_cb = QtWidgets.QCheckBox(self.groupBox_3)
self.consistent_orbitals_cb.setChecked(True)
self.consistent_orbitals_cb.setObjectName("consistent_orbitals_cb")
self.verticalLayout_2.addWidget(self.consistent_orbitals_cb)
self.horizontalLayout_7 = QtWidgets.QHBoxLayout()
self.horizontalLayout_7.setObjectName("horizontalLayout_7")
self.label_13 = QtWidgets.QLabel(self.groupBox_3)
self.label_13.setObjectName("label_13")
self.horizontalLayout_7.addWidget(self.label_13)
self.final_localization_combo = EnhancedComboBox(self.groupBox_3)
self.final_localization_combo.setObjectName("final_localization_combo")
self.horizontalLayout_7.addWidget(self.final_localization_combo)
spacerItem6 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_7.addItem(spacerItem6)
self.verticalLayout_2.addLayout(self.horizontalLayout_7)
self.verticalLayout_3.addWidget(self.groupBox_3)
self.retranslateUi(Form)
QtCore.QMetaObject.connectSlotsByName(Form)
[docs] def retranslateUi(self, Form):
_translate = QtCore.QCoreApplication.translate
Form.setWindowTitle(_translate("Form", "Form"))
self.accuracy_lbl.setText(_translate("Form", "Accuracy level:"))
self.label_2.setText(_translate("Form", "Initial guess:"))
self.criteria_gb.setTitle(_translate("Form", "Convergence criteria"))
self.label_3.setText(_translate("Form", "Maximum iterations:"))
self.label_4.setText(_translate("Form", "Energy change:"))
self.label_5.setText(_translate("Form", "RMS density matrix change:"))
self.energy_change_le.setText(_translate("Form", "5e-05"))
self.label_6.setText(_translate("Form", "hartree"))
self.rms_density_matrix_change_le.setText(_translate("Form", "5e-06"))
self.methods_gb.setTitle(_translate("Form", "Convergence methods"))
self.label_7.setText(_translate("Form", "SCF level shift:"))
self.label_8.setText(_translate("Form", "Thermal smearing:"))
self.initial_temp_lbl.setText(_translate("Form", "Initial temperature:"))
self.label_10.setText(_translate("Form", "Convergence scheme:"))
self.scf_level_shift_le.setText(_translate("Form", "0.0"))
self.label_11.setText(_translate("Form", "hartree"))
self.initial_temp_le.setText(_translate("Form", "10000.0"))
self.initial_temp_unit_lbl.setText(_translate("Form", "K"))
self.force_convergence_cb.setText(_translate("Form", "Force convergence (use with caution - see iacscf keyword in the manual)"))
self.groupBox_3.setTitle(_translate("Form", "Orbitals"))
self.fixed_symmetry_cb.setText(_translate("Form", "Fixed symmetry populations"))
self.consistent_orbitals_cb.setToolTip(_translate("Form", "When computations are compared between molecules, Jaguar will\n"
"enforce certain constraints in the calculations for each input to\n"
"guarantee that the comparisons are valid."))
self.consistent_orbitals_cb.setText(_translate("Form", "Use consistent orbital sets when input structures are isomers and all input structures use the same basis set"))
self.label_13.setText(_translate("Form", "Final localization: "))
from ..utils import EnhancedComboBox