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Misc.py
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Misc.py
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# written by Wenchang Lu at NCSU
#
# Update Jun 24, 2023:
# - Update by Jackson Burns for Python 3
from PyQt5 import QtGui
from PyQt5 import QtWidgets
from PyQt5 import QtWidgets as myQtW
class Misc(QtWidgets.QWidget):
"""
Widget for the basic setup of a NCSURMG calculation.
"""
# location of the plugin parts:
_ncsurmg_addon_path = "/AddOns/NCSURMG/"
# member functions:
def __init__(self, parent=None):
"""
Constructor.
@param parent : The parent widget.
"""
# __init__ : Initialize base class
myQtW.QWidget.__init__(self, parent)
# __init__ : define the non-GUI variables:
# __init__ : set up GUI:
# Main layout
self._layout = myQtW.QVBoxLayout()
self.setLayout(self._layout)
# Setup Groupbox
group_box = myQtW.QGroupBox("Misc")
self._layout.addWidget(group_box)
form_layout = myQtW.QFormLayout()
group_box.setLayout(form_layout)
# Kohn Sham mgrid levels
label = myQtW.QLabel("Kohn Sham MG level ")
self._khlevel = myQtW.QSpinBox()
self._khlevel.setValue(3)
form_layout.addRow(label, self._khlevel)
# poisson mgrid levels
label = myQtW.QLabel("Poisson MG level ")
self._poissonlevel = myQtW.QSpinBox()
self._poissonlevel.setValue(4)
form_layout.addRow(label, self._poissonlevel)
# Kohn Sham time step
label = myQtW.QLabel("Kohn Sham time step")
self._khstep = myQtW.QLineEdit()
validator = QtGui.QDoubleValidator(self._khstep)
self._khstep.setValidator(validator)
self._khstep.setText("0.66")
# Poisson time step
label = myQtW.QLabel("Poisson time step")
self._poissonstep = myQtW.QLineEdit()
validator = QtGui.QDoubleValidator(self._poissonstep)
self._poissonstep.setValidator(validator)
self._poissonstep.setText("0.66")
# Kohn-sham Solver
label = myQtW.QLabel("Kohn-Sham Solver")
self.KS_solver = myQtW.QComboBox()
self.KS_solver.addItems(["davidson", "multigrid"])
form_layout.addRow(label, self.KS_solver)
# VH Solver
label = myQtW.QLabel("Poisson Solver")
self.VH_solver = myQtW.QComboBox()
self.VH_solver.addItems(["pfft", "multigrid"])
form_layout.addRow(label, self.VH_solver)
# Subdiag Solver
label = myQtW.QLabel("Subdiag Solver")
self.subdiag_solver = myQtW.QComboBox()
self.subdiag_solver.addItems(["cusolver", "lapack", "scalapack"])
form_layout.addRow(label, self.subdiag_solver)
self.local_pp_delocalization = myQtW.QCheckBox(
"local pseudopotentials extended to whole cell(delocalization)"
)
form_layout.addRow(self.local_pp_delocalization)
self.proj_delocalization = myQtW.QCheckBox(
"non-local projectors extended to whole cell(delocalization)"
)
form_layout.addRow(self.proj_delocalization)
self.folded_spectrum = myQtW.QCheckBox("use folded spectrum method")
form_layout.addRow(self.folded_spectrum)
label = myQtW.QLabel("states count and occupation ")
self._state_count = myQtW.QLineEdit()
form_layout.addRow(label, self._state_count)
self._state_count.setText("")
label = myQtW.QLabel("states count and occupation spin_up ")
self._state_count_up = myQtW.QLineEdit()
form_layout.addRow(label, self._state_count_up)
self._state_count_up.setText("")
label = myQtW.QLabel("states count and occupation spin_down")
self._state_count_down = myQtW.QLineEdit()
form_layout.addRow(label, self._state_count_down)
self._state_count_down.setText("")
label = myQtW.QLabel("potential acceleration constant")
self._p_acc_const = myQtW.QLineEdit()
validator = QtGui.QDoubleValidator(self._p_acc_const)
self._p_acc_const.setValidator(validator)
form_layout.addRow(label, self._p_acc_const)
self._p_acc_const.setText("1.0")
label = myQtW.QLabel("number of unoccupied states")
self._num_unocc = myQtW.QSpinBox()
self._num_unocc.setValue(10)
form_layout.addRow(label, self._num_unocc)
def state(self):
"""
@return A dictionary containing the widget state.
"""
input_misc_lines = (
"\n# **** Multigrid **** \n\n"
'kohn_sham_mg_levels = "' + str(self._khlevel.text()) + '"\n'
'poisson_mg_levels = "' + str(self._poissonlevel.text()) + '"\n'
"# RMG supports a pure multigrid Kohn-Sham solver as well as\n"
"# a multigrid preconditioned davidson solver. The davidson\n"
"# solver is usually better for smaller problems with the pure\n"
"# multigrid solver often being a better choice for very large\n"
"# problems.\n"
'#kohn_sham_solver="davidson"\n'
'#kohn_sham_solver="multigrid"\n'
"#poisson solver can be either pfft or multigrid\n"
'kohn_sham_solver = "' + self.KS_solver.currentText() + '"\n'
'poisson_solver = "' + self.VH_solver.currentText() + '"\n\n'
"# RMG supports a variety of subspace diagonalization options depending\n"
"# on the hardware and libraries available for a specific platform\n"
'subdiag_diver = "' + self.subdiag_solver.currentText() + '"\n'
)
if self._state_count.text():
input_misc_lines += (
' states_count_and_occupation = "' + (self._state_count.text()) + '"\n'
)
if self._state_count_up.text():
input_misc_lines += (
' states_count_and_occupation_spin_up = "'
+ (self._state_count_up.text())
+ '"\n'
)
if self._state_count_down.text():
input_misc_lines += (
' states_count_and_occupation_spin_down = "'
+ (self._state_count_down.text())
+ '"\n'
)
input_misc_lines += (
'unoccupied_states_per_kpoint = "%s"' % self._num_unocc.text()
)
input_misc_lines += """
# The Beta function projectors for a particular ion decay rapidly
# in real-space with increasing r. For large cells truncating the
# real-space representation of the projector can lead to
# significant computational savings with a small loss of accuracy.
# For smaller cells the computational cost is the same for localized
# and delocalized projectors so it is better to set localize_projectors
# to false.
#
# similar for local pseudopotential
"""
if self.proj_delocalization.isChecked():
input_misc_lines += 'localize_projectors = "false"\n'
else:
input_misc_lines += 'localize_projectors = "true"\n'
if self.local_pp_delocalization.isChecked():
input_misc_lines += 'localize_localpp = "false"\n'
else:
input_misc_lines += 'localize_localpp = "true"\n'
if self.folded_spectrum.isChecked():
input_misc_lines += 'folded_spectrum = "true"\n'
input_misc_lines += (
'potential_acceleration_constant_step = "'
+ self._p_acc_const.text()
+ '"\n'
)
state = {"input_misc_lines": input_misc_lines}
return state
# end of state(self):