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RMG-GUI.py_newinput
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RMG-GUI.py_newinput
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# Wenchang Lu at NCSU
from PyQt4 import QtCore, QtGui
import os
from PIL import Image
import sys
from Setup import Setup
#from RMG_para import rmg_para
from lattice import lattice
#from write_out_LCR import write_out_LCR
#from write_out_others import write_out_others
from write_out_jobfiles import write_out_jobfiles
#from position_orbital import position_orbital
#from position_orbital_3part import position_orbital_3part
#from position_orbital_negf import position_orbital_negf
#from position_orbital_center_ON import position_orbital_center_ON
#from position_orbital_center_ON_nop import position_orbital_center_ON_nop
from default_input_para import default_input_para
from Misc import Misc
from Grids import Grids
from IOcontrol import IOcontrol
from species import species
from Mdscf import Mdscf
from Configuration import Configuration
from distutils.sysconfig import get_python_lib
#import matplotlib.pyplot as plt
########################### begin class definition
class RMG_GUI(QtGui.QTabWidget):
"""
Class used for representing a NCSURMG scripter.
"""
try:
def __init__(self):
super(RMG_GUI, self).__init__()
self.initUI()
def initUI(self):
# Add the widgets
self._setup = Setup()
# self._rmg_para = rmg_para()
self._species=species()
self._misc = Misc()
self._grids = Grids()
self._mdscf = Mdscf()
self._io = IOcontrol()
self._configuration = Configuration()
self._default_input = default_input_para()
#self._widgets = [self._setup, self._misc, self._mdscf, self._io,
# self._species, self._grids, self._default_input,
# self._configuration, self._negf_para]
self._widgets = [self._setup, self._misc, self._mdscf, self._io,
self._species, self._grids, self._default_input]
#,self._rmg_para]#,self._configuration]
# Main layout
#layout = QtGui.QVBoxLayout()
layout = QtGui.QGridLayout()
layout.setSpacing(10)
self.setLayout(layout)
# Setup Groupbox
savebtn = QtGui.QPushButton('Save')
self.savedir = QtGui.QLineEdit(os.getcwd())
choosedir = QtGui.QPushButton('...')
choosedir.clicked.connect(self.selectdir)
savebtn.clicked.connect(self.save)
rmglog = QtGui.QLabel()
qpixmap = QtGui.QPixmap('./RmgLogo.png')
qp =qpixmap.scaled(200,121,QtCore.Qt.IgnoreAspectRatio, QtCore.Qt.FastTransformation)
rmglog.setPixmap(qp)
layout.addWidget(savebtn, 1, 0, 1, 1)
layout.addWidget(self.savedir, 1, 1, 1, 4)
layout.addWidget(choosedir, 1, 5, 1, 1)
layout.addWidget(rmglog, 0, 8, 2, 4)
form_layout = QtGui.QTabWidget()
layout.addWidget(form_layout, 2, 0, 1, 10)
#form_layout = QtGui.QTabWidget(group_box)
form_layout.addTab(self._setup, self.tr('Setup'))
form_layout.addTab(self._mdscf, self.tr('MD SCF'))
form_layout.addTab(self._grids, self.tr('Grids'))
# form_layout.addTab(self._rmg_para, self.tr('RMGctrl'))
form_layout.addTab(self._species, self.tr('Species'))
form_layout.addTab(self._misc, self.tr('Misc'))
form_layout.addTab(self._io, self.tr('IO'))
form_layout.addTab(self._configuration, self.tr('Configuration'))
self._species.setElements(self._configuration)
self._grids.lattparameters(self._configuration, self._misc)
#form_layout.currentChanged.connect(self.configurationChanged)
# self.connect(form_layout, QtCore.SIGNAL("currenChanged(int)"), self.configurationChanged)
self.update_input()
self._configuration.CONF_CHANGED.connect(self.configurationChanged)
self._configuration.button.clicked.connect(self.update_input)
self._configuration.button.clicked.connect(self.configurationChanged)
self.setGeometry(2000, 2000, 750, 750)
self.setWindowTitle('NCSU RMG GUI')
#self.show()
######## end of __init__
def update_input(self):
if self._configuration.input_para!={}:
calc_modes=[self._setup._calculation_mode.itemText(i) for i in range(self._setup._calculation_mode.count())]
calc_mode=self._configuration.input_para['calculation_mode']
ip=self._configuration.input_para
self._setup._calculation_mode.setCurrentIndex(calc_modes.index(calc_mode))
self._setup._description.setText(ip['description'])
self._setup._description.setToolTip("A description of the job that is printed to the output file.")
self._setup._start_mode.setCurrentIndex(self._setup._start_mode.findText(ip['start_mode']))
self._setup._start_mode.setToolTip("Type of run. Choices are \"Random Start\", \"Restart From File\", or \"LCAO Start\"\nwhich uses a linear combination of atomic orbitals for the initial orbitals.")
rlx_methods=[self._setup._relaxmethod.itemText(i) for i in range(self._setup._relaxmethod.count())]
rlx_method=ip['relax_method']
self._setup._relaxmethod.setCurrentIndex(rlx_methods.index(rlx_method))
ecfs=[self._setup._ecf.itemText(i) for i in range(self._setup._ecf.count())]
self._setup._ecf.setCurrentIndex(ecfs.index(ip['exchange_correlation_type']))
bravs=[self._setup._brav.itemText(i) for i in range(self._setup._brav.count())]
self._setup._brav.setCurrentIndex(bravs.index(ip['bravais_lattice_type']))
self._setup._charge.setText(ip['system_charge'])
# occs=[self._setup._occ.itemText(i) for i in range(self._setup._occ.count())]
self._setup._occ.setCurrentIndex(self._setup._occ.findText(ip['occupations_type']))
self._setup._occ.setToolTip(
"How to assign occupations to electronic orbitals. Fixed or Fermi-Dirac may be used. Fixed\n"
"requires specifying occupations using either states_count_and_occupation or the pair\n"
"(states_count_and_occupation_spin_up, states_count_and_occupation_spin_down) for spin\n"
"polarized calculations.");
self._setup._occtem.setText(ip['occupation_electron_temperature_eV'])
self._setup._occtem.setToolTip("Temperature to use in Fermi-Dirac occupation. In eV.")
self._setup._occmix.setText(ip['occupation_number_mixing'])
self._setup._lengthunit.setCurrentIndex(self._setup._lengthunit.findText(ip['length_units']))
self._setup._atomcoor.setCurrentIndex(self._setup._atomcoor.findText(ip['atomic_coordinate_type']))
self._mdscf._maxmd.setText(ip['max_md_steps'])
self._mdscf._forcemax.setText(ip['relax_max_force'])
self._mdscf._ionstep.setText(ip['ionic_time_step'])
# rdts=[self._mdscf._rdt.itemText(i) for i in range(self._mdscf._rdt.count())]
# self._mdscf._rdt.setCurrentIndex
self._mdscf._rdt.setCurrentIndex(self._mdscf._rdt.findText(ip['relax_dynamic_timestep']))
self._mdscf._qmix.setText(ip['charge_density_mixing'])
self._mdscf._qmix.setToolTip("Proportion of the current charge density to replace with the new density after each scf step when linear\nmixing is used. Low values such as 0.1 are more likely to converge for difficult systems but may take many\niterations to do so. Larger values converge more quickly for well behaved systems but may be unstable in some cases.")
self._mdscf._pmix.setText(ip['projector_mixing'])
self._mdscf._mixmethod.setCurrentIndex(self._mdscf._mixmethod.findText(ip['charge_mixing_type']))
self._mdscf._mixmethod.setToolTip(
"Type of charge density mixing to use. Linear and Pulay are the available options.\n"
"If Pulay is unstable try using linear with a small value for charge_density_mixing.\n")
#self._mdscf._pulayorder.setText(ip['charge_pulay_order'])
self._mdscf._pulayorder.setValue(int(ip['charge_pulay_order']))
self._mdscf._pulaybeta.setText(ip['charge_pulay_scale'])
self._mdscf._pulayrefresh.setText(ip['charge_pulay_refresh'])
self._mdscf._maxscf.setText(ip['max_scf_steps'])
self._mdscf._rms.setText(ip['rms_convergence_criterion'])
self._mdscf._rms.setToolTip("The RMS value of the change in the total potential where we assume self consistency has been achieved.");
self._misc._khlevel.setValue(int(ip['kohn_sham_mg_levels']))
self._misc._khlevel.setToolTip("Number of multigrid levels to use in kohn-sham multigrid preconditioner.")
self._misc._poissonlevel.setValue(int(ip['poisson_mg_levels']))
self._misc._poissonlevel.setToolTip("Number of multigrid levels to use in the poisson solver. Unless specifically set in the input file RMG will use the maximum possible number of levels.")
self._misc._khstep.setText(ip['kohn_sham_time_step'])
self._misc._khstep.setToolTip("Smoothing timestep to use on the fine grid in the the kohn-sham multigrid preconditioner.")
self._misc._poissonstep.setText(ip['poisson_time_step'])
self._io._eigp.setValue(int(ip['write_eigvals_period']))
self._io._wavemd.setValue(int(ip['md_steps_til_write_waves']))
self._io._inputwave.setText(ip['input_wave_function_file'])
self._io._outputwave.setText(ip['output_wave_function_file'])
# self._configuration.conf.lattice=[float(ip['a_length']),float(ip['b_length']),float(ip['c_length'])]
# print ip.keys()
coarse_grid=ip['wavefunction_grid'].split()
self._grids._Nx.setValue(int(coarse_grid[0]))
self._grids._Ny.setValue(int(coarse_grid[1]))
self._grids._Nz.setValue(int(coarse_grid[2]))
#print self._grids._Nx.value()
self._grids._potratio.setValue(int(ip['potential_grid_refinement'].split()[0]))
self._grids._nlppratio.setValue(int(ip['fine_grid_non_local_pp']))
processor_grid=ip['processor_grid']
self._grids._Pex.setValue(int(processor_grid.split()[0]))
self._grids._Pey.setValue(int(processor_grid.split()[1]))
self._grids._Pez.setValue(int(processor_grid.split()[2]))
kmesh=ip['kpoint_mesh'].split()
self._grids._kx.setValue(int(kmesh[0]))
self._grids._ky.setValue(int(kmesh[1]))
self._grids._kz.setValue(int(kmesh[2]))
kshift=ip['kpoint_is_shift'].split()
self._grids._is_shift_x.setValue(int(kshift[0]))
self._grids._is_shift_y.setValue(int(kshift[1]))
self._grids._is_shift_z.setValue(int(kshift[2]))
input_para={}
def configurationChanged(self):
"""
Called automatically when a configuration is dropped on the tool.
@param configuration : The new configuration.
"""
# Set the configuration
# Move focus to the configuration tab
self.setCurrentWidget(self._configuration)
# self.setCurrentWidget(self._setup)
self.setCurrentWidget(self._grids)
self._species.setElements(self._configuration)
self._grids.lattparameters(self._configuration, self._misc)
#self.update()
# calc_modes=[
# "Quench Electrons",
# "Relax Structure",
# "NEB Relax",
# "Constant Volume And Energy",
# "Constant Temperature And Energy",
# "Constant Pressure And Energy(not implemented)",
# "Constrained Fast Relax",
# "Band Structure Only"
# ]
# self._grids.lattparameters(self._configuration)
# self._grids.changeothergrid()
# self._grids.get_nx_negf()
def save(self):
"""
@Make the files
"""
directory = self.savedir.text()
os.chdir(directory)
self.setCurrentWidget(self._setup)
self.setCurrentWidget(self._grids)
self.setCurrentWidget(self._species)
self.setCurrentWidget(self._configuration)
#self.configurationChanged(self._configuration)
#self.configurationChanged()
# try:
_mystate = self.state()
configuration = self._configuration
_format_vector = " {0: 10.8f} {1: 10.8f} {2: 10.8f}\n"
_format_with_comment = " {0: 10.8f} {1: 10.8f} {2: 10.8f} {3}\n"
_ncsu_atom_format = " %s %.12e %.12e %.12e 1\n"
_elements = []
_element_types = []
_element_count = []
_positions_line="# undefined configuration\n"
zipped_counts = {}
# Test whether we have a configuration defined:
# generate types of atoms encountered:
_elements = configuration.conf.elements
_element_types = list(set(_elements))
_element_count = [ _elements.count(ii) for ii in _element_types]
# write positions:
_positions_line = "# **** Lattice constants **** \n\n"
_lattice_line ='a_length =" '+str(configuration.conf.lattice[0])+'"\n'
_lattice_line +='b_length =" '+str(configuration.conf.lattice[1])+'"\n'
_lattice_line +='c_length =" '+str(configuration.conf.lattice[2])+'"\n'
zipped_coordinates = zip(_elements, configuration.conf.coords)
_positions_line += 'atoms=\n"'
for name,v in zipped_coordinates:
_positions_line += ( _ncsu_atom_format % (name, v[0],v[1],v[2]) )
_positions_line += '"\n'
_positions_line +=_lattice_line
#define dicary for number of orbitals and radius
num_orbital_dict = {}
num_orbital = [self._species.num_orbital[i].value() for i in range(len(_element_types))]
num_orbital_dict = dict(zip(_element_types, num_orbital))
orbital_radius_dict = {}
orbital_radius = [self._species.orbital_radius[i].text() for i in range(len(_element_types))]
orbital_radius_dict = dict(zip(_element_types, orbital_radius))
common_lines = _mystate['input_setup_lines']
common_lines += _mystate['input_grids_lines']
common_lines += _mystate['input_units_lines']
common_lines += _mystate['input_occupation_lines']
common_lines += _mystate['input_misc_lines']
common_lines += _mystate['input_io_lines']
common_lines += _mystate['input_species_lines']
# common_lines += _mystate['input_species_lines']
common_lines += _mystate['input_mdscf_lines']
# common_lines += _mystate['input_conf_lines']
common_lines += _positions_line
with open(directory + '/input','w') as input_file:
# input_file.write(_mystate['input_oneatom_grid_lines'])
# input_file.write(_mystate['input_mdscf_lines_ON'])
input_file.write(common_lines)
# except:
# print "failed to save"
# try:
#
## Use the lattice parameter from left lead for the one atom calculation
# electrodes = configuration.conf[1]
# latt = lattice(electrodes.lattice)
#
#
# for i_pp in range(len(_element_types)):
# dir_name = _element_types[i_pp] + '-atom'
# oneatom_lines = 'atoms=\n"\n'
# oneatom_lines += _element_types[i_pp] + ' 0.0 0.0 0.0 1 1 '
# oneatom_lines += "%d" % num_orbital_dict[_element_types[i_pp]]
# oneatom_lines += '\n"\n\n'
# oneatom_lines += 'orbitals=\n"\n'
# oneatom_lines += str(self._species.num_orbital[i_pp].text())
# oneatom_lines += ' 0.0 0.0 0.0 '
# oneatom_lines += orbital_radius_dict[_element_types[i_pp]]
# oneatom_lines += ' 1 1\n"\n\n'
# oneatom_lines += 'number_of_orbitals="'
# oneatom_lines += str(self._species.num_orbital[i_pp].text())
# oneatom_lines += '"\n\n'
#
#
# if not os.path.exists(dir_name):
# os.mkdir(dir_name)
# with open(dir_name + '/input','w') as inc_file:
# inc_file.write(_mystate['input_oneatom_grid_lines'])
# inc_file.write(_mystate['input_mdscf_lines_ON'])
# inc_file.write(common_lines)
# inc_file.write(latt)
# inc_file.write(oneatom_lines)
# inc_file.write(_mystate['default_input_for_oneatom'])
# inc_file.write(_mystate['default_input_forON'])
##
## write out order-n calculation input for lead1
#
# except:
# print "failed to save2"
# try:
# electrodes = configuration.conf[1]
# latt = lattice(electrodes.lattice)
# position = position_orbital(electrodes,
# num_orbital_dict, orbital_radius_dict)
# dir_name = 'lead1'
# if not os.path.exists(dir_name): os.mkdir(dir_name)
#
# with open(dir_name + '/input','w') as inc_file:
# inc_file.write('start_mode="FIREBALL Start"')
# inc_file.write(_mystate['input_grids_left_lines'])
# inc_file.write(_mystate['input_mdscf_lines_ON'])
# inc_file.write(common_lines)
# inc_file.write(latt)
# inc_file.write(position)
# inc_file.write(_mystate['default_input_forON'])
#
##
## write out order-n calculation input for lead2
#
# except:
# print "failed to save2a"
# try:
# electrodes = configuration.conf[2]
# latt = lattice(electrodes.lattice)
# position = position_orbital(electrodes,
# num_orbital_dict, orbital_radius_dict)
# dir_name = 'lead2'
# if not os.path.exists(dir_name): os.mkdir(dir_name)
#
# with open(dir_name + '/input','w') as inc_file:
# inc_file.write('start_mode="FIREBALL Start"')
# inc_file.write(_mystate['input_grids_right_lines'])
# inc_file.write(_mystate['input_mdscf_lines_ON'])
# inc_file.write(common_lines)
# inc_file.write(latt)
# inc_file.write(position)
# inc_file.write(_mystate['default_input_forON'])
#
##
## write out order-n calculation input for center part
#
# except:
# print "failed to save2b"
# try:
# center_ctrl = {}
# if(self._grids.center_periodicity.isChecked()):
# center_ctrl = {'state_begin':0, 'ion_begin':0,'num_atoms':0}
# position = position_orbital_center_ON(configuration,
# num_orbital_dict, orbital_radius_dict)
# else:
# position,center_ctrl =position_orbital_center_ON_nop(configuration,
# num_orbital_dict, orbital_radius_dict)
# dir_name = 'center'
# if not os.path.exists(dir_name): os.mkdir(dir_name)
#
# with open(dir_name + '/input','w') as inc_file:
# inc_file.write('start_mode="FIREBALL Start"')
# inc_file.write(_mystate['input_grids_center_lines'])
# inc_file.write(_mystate['input_mdscf_lines_ON'])
# inc_file.write(common_lines)
# inc_file.write(position)
# inc_file.write(_mystate['default_input_forON'])
# except:
# print "failed to save3"
# try:
#
# electrods = configuration.conf
#
# conf1 = electrods[1]
# conf2 = electrods[1]
# conf3 = electrods[1]
# position = position_orbital_3part(conf1,conf2,conf3,
# num_orbital_dict, orbital_radius_dict)
#
# dir_name = '3lead_lead1'
# if not os.path.exists(dir_name): os.mkdir(dir_name)
# a1 = self._grids._Nx_left.value()
# a2 = self._grids._Nx_left.value()*2
# b = self._grids._Ny_left.value()
# c = self._grids._Nz_left.value()
# tem = 'potential_compass = "0 %d %d 0 %d 0 %d"\n'%(a1,a2,b,c)
# tem += 'chargedensity_compass = "0 %d %d 0 %d 0 %d"\n'%(a1,a2,b,c)
#
# with open(dir_name + '/input','w') as inc_file:
# inc_file.write('start_mode_NEGF="111"')
# inc_file.write(_mystate['input_grids_left3_lines'])
# inc_file.write(_mystate['input_mdscf_lines_NEGF'])
# inc_file.write(common_lines)
# inc_file.write(position)
# inc_file.write(tem)
# inc_file.write(_mystate['default_input_forON'])
#
# except:
# print "failed to save3a"
# try:
#
# conf1 = electrods[2]
# conf2 = electrods[2]
# conf3 = electrods[2]
# position = position_orbital_3part(conf1,conf2,conf3,
# num_orbital_dict, orbital_radius_dict)
#
# dir_name = '3lead_lead2'
# if not os.path.exists(dir_name): os.mkdir(dir_name)
# a1 = self._grids._Nx_right.value()
# a2 = self._grids._Nx_right.value()*2
# b = self._grids._Ny_right.value()
# c = self._grids._Nz_right.value()
# tem = 'potential_compass = "0 %d %d 0 %d 0 %d"\n'%(a1,a2,b,c)
# tem += 'chargedensity_compass = "0 %d %d 0 %d 0 %d"\n'%(a1,a2,b,c)
#
# with open(dir_name + '/input','w') as inc_file:
# inc_file.write('start_mode_NEGF="111"')
# inc_file.write(_mystate['input_grids_right3_lines'])
# inc_file.write(_mystate['input_mdscf_lines_NEGF'])
# inc_file.write(common_lines)
# inc_file.write(position)
# inc_file.write(tem)
# inc_file.write(_mystate['default_input_forON'])
#
# except:
# print "failed to save3b"
# try:
# conf1 = electrods[1]
# conf2 = electrods[0]
# conf3 = electrods[2]
# position = position_orbital_negf(conf1,conf2,conf3,
# num_orbital_dict, orbital_radius_dict)
#
# dir_name = 'bias_0.0'
# if not os.path.exists(dir_name): os.mkdir(dir_name)
# a1 = self._grids._Nx_left.value()
# a2 = self._grids._Nx_negf-self._grids._Nx_right.value()
# b = self._grids._Ny_right.value()
# c = self._grids._Nz_right.value()
# tem = 'potential_compass = "1 %d %d 0 %d 0 %d"\n'%(a1,a2,b,c)
# tem += 'chargedensity_compass = "1 %d %d 0 %d 0 %d"\n'%(a1,a2,b,c)
#
# with open(dir_name + '/input','w') as inc_file:
# inc_file.write('start_mode_NEGF="112"')
# inc_file.write(_mystate['input_grids_negf_lines'])
# inc_file.write(_mystate['input_mdscf_lines_NEGF'])
# inc_file.write(common_lines)
# inc_file.write(position)
#
# inc_file.write(tem)
#
# inc_file.write(_mystate['default_input_forON'])
# except:
# print "failed to save3c"
## try:
##
## write_out_LCR(self._io, self._grids, center_ctrl, configuration, num_orbital_dict)
## except:
## print "failed to save3d"
# try:
# write_out_others(configuration, self._rmg_para, self._grids, self._mdscf, num_orbital_dict)
# except:
# print "failed to save3e"
# try:
# write_out_jobfiles(configuration, self._setup, self._grids)
# except:
# print "failed to save"
def state(self):
"""
@return The state of all widgets in a state dictionary.
"""
state = {}
for widget in self._widgets:
# print 's'
state.update(widget.state())
# print 'r'
return state
def title(self):
"""
@return The title of the plugin.
"""
return 'QW-RMG NCSU'
except:
showError()
def selectdir(self):
directory = QtGui.QFileDialog.getExistingDirectory(self)
self.savedir.setText(directory)
def main():
import sys, time
app = QtGui.QApplication(sys.argv)
splash_pix = QtGui.QPixmap('RmgLogo.png')
splash = QtGui.QSplashScreen(splash_pix, QtCore.Qt.WindowStaysOnTopHint)
splash.setMask(splash_pix.mask())
splash.show()
splash.showMessage("Initializing ...")
app.processEvents()
time.sleep(2)
ex = RMG_GUI()
ex.show()
splash.finish(ex)
sys.exit(app.exec_())
if __name__ == '__main__':
main()