from gpaw.transport.analysor import Transport_Plotter import numpy as np from pylab import * import sys plotter = Transport_Plotter() plotter.plot_setup() if len(sys.argv) <= 2: if len(sys.argv[1]) <= 2: nt = plotter.get_info('nty', int(sys.argv[1]), 0) else: tmp = sys.argv[1].split('-') sam = int(tmp[0]) ref = int(tmp[1]) nt = plotter.get_info('nty', sam, 0) - plotter.get_info('nty', ref, 0) else: nt = plotter.get_info('nty', int(sys.argv[1]), int(sys.argv[2])) matshow((nt[0])) colorbar() xlabel('Transport Direction') ylabel('Pseudo Density') show()
from gpaw.transport.analysor import Transport_Plotter import numpy as np import sys from gpaw import GPAW from pylab import * plotter=Transport_Plotter(0) plotter.read_overhead() import vtk from ase.visualize.vtk.atoms import vtkAtoms usewx = False try: import wx usewx = True except ImportError: pass if usewx: from vtk.wx.wxVTKRenderWindow import wxVTKRenderWindow app = wx.PySimpleApp() frame = wx.Frame(None, -1, 'wxVTKRenderWindow', size=(800,600)) widget = wxVTKRenderWindow(frame, -1) win = widget.GetRenderWindow() ren = vtk.vtkRenderer() win.AddRenderer(ren) else: ren = vtk.vtkRenderer() win = vtk.vtkRenderWindow() win.AddRenderer(ren) win.SetSize(800,600) iren = vtk.vtkRenderWindowInteractor() iren.SetRenderWindow(win)
from gpaw.transport.analysor import Transport_Plotter import numpy as np from pylab import * import sys if "*" in sys.argv[1]: fd = 0 nbias = int(sys.argv[1].split("*")[0]) else: fd = 1 nbias = int(sys.argv[1]) plotter = Transport_Plotter(fd) dense_level = 1 plotter.plot_setup() if len(sys.argv) > 1: bias, current = plotter.iv(nbias) else: bias, current = plotter.iv() bias = np.abs(bias) plot(bias, current, "r-o") if dense_level > 1: from scipy import interpolate tck = interpolate.splrep(bias, current, s=0) numb = len(bias) newbias = np.linspace(bias[0], bias[-1], numb * (dense_level)) newcurrent = interpolate.splev(newbias, tck, der=0) bias = newbias
from gpaw.transport.analysor import Transport_Plotter import numpy as np import sys from gpaw import GPAW from pylab import * plotter = Transport_Plotter(0) plotter.read_overhead() import vtk from ase.visualize.vtk.atoms import vtkAtoms usewx = False try: import wx usewx = True except ImportError: pass if usewx: from vtk.wx.wxVTKRenderWindow import wxVTKRenderWindow app = wx.PySimpleApp() frame = wx.Frame(None, -1, 'wxVTKRenderWindow', size=(800, 600)) widget = wxVTKRenderWindow(frame, -1) win = widget.GetRenderWindow() ren = vtk.vtkRenderer() win.AddRenderer(ren) else: ren = vtk.vtkRenderer() win = vtk.vtkRenderWindow() win.AddRenderer(ren) win.SetSize(800, 600) iren = vtk.vtkRenderWindowInteractor() iren.SetRenderWindow(win)
from gpaw.transport.analysor import Transport_Plotter import numpy as np from pylab import * import sys if '*' in sys.argv[1]: fd = 0 nbias = int(sys.argv[1].split('*')[0]) else: fd = 1 nbias = int(sys.argv[1]) plotter = Transport_Plotter(fd) dense_level = 1 plotter.plot_setup() if len(sys.argv) > 1: bias, current = plotter.iv(nbias) else: bias, current = plotter.iv() bias = np.abs(bias) plot(bias, current, 'r-o') if dense_level > 1: from scipy import interpolate tck = interpolate.splrep(bias, current, s=0) numb = len(bias) newbias = np.linspace(bias[0], bias[-1], numb * (dense_level)) newcurrent = interpolate.splev(newbias, tck, der=0) bias = newbias current = newcurrent plot(np.abs(bias), current, 'b-o')
from gpaw.transport.analysor import Transport_Plotter import numpy as np from pylab import * from ase import Hartree import sys plotter = Transport_Plotter() plotter.plot_setup() if len(sys.argv)<= 2: if len(sys.argv[1]) <= 2: vt = plotter.get_info('vt', int(sys.argv[1]), 0) else: tmp = sys.argv[1].split('-') sam = int(tmp[0]) ref = int(tmp[1]) vt = plotter.get_info('vt', sam, 0) - plotter.get_info('vt', ref, 0) else: vt = plotter.get_info('vt', int(sys.argv[1]), int(sys.argv[2])) plot(vt[0]*Hartree, 'b-o') xlabel('Transport Direction') ylabel('Effective Potential(eV)') show()
from gpaw.transport.analysor import Transport_Plotter import numpy as np from pylab import * import sys from ase.data import chemical_symbols if "*" in sys.argv[1]: fd = 0 bias_step = sys.argv[1].split("*")[0] else: fd = 1 bias_step = sys.argv[1] orbital_type = None plotter = Transport_Plotter(fd) plotter.plot_setup() plotter.read_overhead() legends = [] flags = ["b-", "r-", "g-", "c-", "y-", "m-", "k-"] energies = np.linspace(-5, 5, 201) for i, item in enumerate(sys.argv[2:]): group, orbital = item.split("_") elements = group.split("-") if len(elements) == 1 and elements[0] == "A": atom_indices = None else: atom_indices = [] for element in elements:
from gpaw.transport.analysor import Transport_Plotter import numpy as np import sys from pylab import * if '*' in sys.argv[1]: fd=0 bias_step = int(sys.argv[1].split('*')[0]) else: fd=1 bias_step = int(sys.argv[1]) plotter=Transport_Plotter(fd) plotter.plot_setup() dos = plotter.dos(bias_step) ee=np.linspace(-5,5,201) plot(ee, dos, 'b-o') dense_level=1 if dense_level>1: from scipy import interpolate tck = interpolate.splrep(ee, dos, s=0) numb = len(ee) newee = np.linspace(ee[0], ee[-1], numb * (dense_level)) newtc = interpolate.splev(newee, tck, der=0) ee = newee dos = newdos plot(ee, dos, 'r-o') eye = np.zeros([10, 1]) + 1 bias = plotter.get_info('bias', bias_step) f1 = bias[0] * eye
from gpaw.transport.analysor import Transport_Plotter from pylab import * plotter = Transport_Plotter('bias', 'Pt_H2_nsc.dat') plotter.set_ele_steps(None, 0) plotter.plot_ele_step_info('ham', [0], 0, 0)
from gpaw.transport.analysor import Transport_Plotter import numpy as np from pylab import * import sys plotter = Transport_Plotter() plotter.plot_setup() if len(sys.argv)<=2: if len(sys.argv[1]) <= 2: nt = plotter.get_info('nty', int(sys.argv[1]), 0) else: tmp = sys.argv[1].split('-') sam = int(tmp[0]) ref = int(tmp[1]) nt = plotter.get_info('nty', sam, 0) - plotter.get_info('nty', ref, 0) else: nt = plotter.get_info('nty', int(sys.argv[1]), int(sys.argv[2])) matshow((nt[0])) colorbar() xlabel('Transport Direction') ylabel('Pseudo Density') show()
from gpaw.transport.analysor import Transport_Plotter import numpy as np from pylab import * import sys from ase.data import chemical_symbols fd=0 bias_steps = sys.argv[1] orbital_type = None plotter = Transport_Plotter(fd) plotter.plot_setup() plotter.read_overhead() legends = [] flags = ['b-o', 'r-o', 'g-o' ,'c-o', 'y-o', 'm-o', 'k-o'] for i, item in enumerate(sys.argv[2:]): group, orbital = item.split('_') elements = group.split('-') if len(elements) == 1 and elements[0] == 'A': atom_indices = None else: atom_indices = [] for element in elements: big = len(plotter.atoms) small = -1 equal = None x, y, z = 999, 999, 999 if ']' in element: tmp = element.split(']')
from gpaw.transport.analysor import Transport_Plotter import numpy as np from pylab import * import sys from ase.data import chemical_symbols if '*' in sys.argv[1]: fd = 0 bias_step = sys.argv[1].split('*')[0] else: fd = 1 bias_step = sys.argv[1] orbital_type = None plotter = Transport_Plotter(fd) plotter.plot_setup() plotter.read_overhead() legends = [] flags = ['b-', 'r-', 'g-', 'c-', 'y-', 'm-', 'k-'] energies = np.linspace(-5, 5, 201) for i, item in enumerate(sys.argv[2:]): group, orbital = item.split('_') elements = group.split('-') if len(elements) == 1 and elements[0] == 'A': atom_indices = None else: atom_indices = [] for element in elements: big = len(plotter.atoms)
from gpaw.transport.analysor import Transport_Plotter import numpy as np import sys from pylab import * if "*" in sys.argv[1]: fd = 0 bias_step = int(sys.argv[1].split("*")[0]) else: fd = 1 bias_step = int(sys.argv[1]) plotter = Transport_Plotter(fd) plotter.plot_setup() tc = plotter.tc(bias_step) ee = np.linspace(-5, 5, 201) plot(ee, tc, "b-o") dense_level = 1 if dense_level > 1: from scipy import interpolate tck = interpolate.splrep(ee, tc, s=0) numb = len(ee) newee = np.linspace(ee[0], ee[-1], numb * (dense_level)) newtc = interpolate.splev(newee, tck, der=0) ee = newee tc = newtc plot(ee, tc, "r-o") eye = np.zeros([10, 1]) + 1 bias = plotter.get_info("bias", bias_step)