diff --git a/notebook/lattice-vibration/NGLTrajectoryClass.py b/notebook/lattice-vibration/NGLTrajectoryClass.py
index c44f385..ec1fec4 100644
--- a/notebook/lattice-vibration/NGLTrajectoryClass.py
+++ b/notebook/lattice-vibration/NGLTrajectoryClass.py
@@ -22,7 +22,7 @@ def __init__(self, trajectory):
r"Oscillations amplitude", layout=self.layout_description
)
self.slider_amplitude = widgets.FloatSlider(
- value=0.12,
+ value=0.04,
min=0.01,
max=0.24,
step=0.01,
@@ -70,13 +70,14 @@ def __init__(self, trajectory):
# Output to show slider_M
self.output_ratio = widgets.Output()
- # Point is initialized at (0,0), and in acoustic mode
+ # Point is initialized at x=pi/2 and in acoustic mode
self.x = 0
self.y = 0
self.ka = 0
- #target_k=np.pi/2
+ target_k=np.pi/2
self.ka_array = np.linspace(-2 * np.pi, 2 * np.pi, 101)
- self.idx = 50 # idx corresponding to ka=0
+ self.idx = int(101*(target_k+2*np.pi)/(4*np.pi)) # idx corresponding to ka=0
+ #self.idx = 50 # idx corresponding to ka=0
self.optic = False
self.init_delay = 20
@@ -469,7 +470,7 @@ def band_dispersion(self, *args):
self.x=np.pi/2
self.idx = (np.abs(self.ka_array - self.x)).argmin()
self.ka = self.ka_array[self.idx]
-
+ self.y=self.ka
w = self.w[self.idx]
self.point.set_data((self.ka, w))
@@ -519,8 +520,8 @@ def band_dispersion(self, *args):
def onclick(self, event):
if event==None:
- self.x=0.0
- self.y=0.0
+ self.x=self.x
+ self.y=self.y
else:
self.x = event.xdata
self.y = event.ydata
diff --git a/notebook/lattice-vibration/NGLUtilsClass.py b/notebook/lattice-vibration/NGLUtilsClass.py
index 243c7c7..38c9b9b 100644
--- a/notebook/lattice-vibration/NGLUtilsClass.py
+++ b/notebook/lattice-vibration/NGLUtilsClass.py
@@ -477,7 +477,7 @@ def on_orientation_change(self, *args):
with self.output_camera_position:
self.output_camera_position.clear_output()
position = [round(x, 1) for x in self.view._camera_orientation]
- print(position)
+ #print(position)
def change_camera_position(self, *args):
"""
diff --git a/notebook/lattice-vibration/Phonon_1D.ipynb b/notebook/lattice-vibration/Phonon_1D.ipynb
index aa3d72f..a30d9a3 100644
--- a/notebook/lattice-vibration/Phonon_1D.ipynb
+++ b/notebook/lattice-vibration/Phonon_1D.ipynb
@@ -70,9 +70,22 @@
},
{
"cell_type": "code",
- "execution_count": 5,
+ "execution_count": 1,
"metadata": {},
- "outputs": [],
+ "outputs": [
+ {
+ "data": {
+ "application/vnd.jupyter.widget-view+json": {
+ "model_id": "ff2fca2da3f648a48d4eced11b3509ef",
+ "version_major": 2,
+ "version_minor": 0
+ },
+ "text/plain": []
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ }
+ ],
"source": [
"import matplotlib.pyplot as plt\n",
"%matplotlib widget\n",
@@ -91,9 +104,22 @@
},
{
"cell_type": "code",
- "execution_count": 6,
+ "execution_count": 2,
"metadata": {},
- "outputs": [],
+ "outputs": [
+ {
+ "ename": "NameError",
+ "evalue": "name 'target_k' is not defined",
+ "output_type": "error",
+ "traceback": [
+ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+ "\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)",
+ "Cell \u001b[0;32mIn[2], line 3\u001b[0m\n\u001b[1;32m 1\u001b[0m traj\u001b[38;5;241m=\u001b[39mTrajectory(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mdummy.traj\u001b[39m\u001b[38;5;124m'\u001b[39m,\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mw\u001b[39m\u001b[38;5;124m'\u001b[39m)\n\u001b[1;32m 2\u001b[0m traj\u001b[38;5;241m.\u001b[39mwrite(Atoms(\u001b[38;5;241m2\u001b[39m\u001b[38;5;241m*\u001b[39m\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mC\u001b[39m\u001b[38;5;124m'\u001b[39m,[[\u001b[38;5;241m0\u001b[39m,\u001b[38;5;241m0\u001b[39m,\u001b[38;5;241m0\u001b[39m],[\u001b[38;5;241m1\u001b[39m,\u001b[38;5;241m1\u001b[39m,\u001b[38;5;241m1\u001b[39m]]))\n\u001b[0;32m----> 3\u001b[0m handler\u001b[38;5;241m=\u001b[39m\u001b[43mNGLTrajectory\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtrajectory\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mTrajectory\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43mdummy.traj\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m,\u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43mr\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 4\u001b[0m handler\u001b[38;5;241m.\u001b[39mview\u001b[38;5;241m.\u001b[39mstage\u001b[38;5;241m.\u001b[39mset_parameters(mouse_preset\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mpymol\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[1;32m 6\u001b[0m handler\u001b[38;5;241m.\u001b[39mview\u001b[38;5;241m.\u001b[39m_js(\u001b[38;5;124m\"\"\"\u001b[39m\n\u001b[1;32m 7\u001b[0m \u001b[38;5;124mthis.mouseOverDisplay(\u001b[39m\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mblock\u001b[39m\u001b[38;5;124m'\u001b[39m\u001b[38;5;124m)\u001b[39m\n\u001b[1;32m 8\u001b[0m \u001b[38;5;124mvar container = this.stage.viewer.container\u001b[39m\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 12\u001b[0m \u001b[38;5;124m }, false);\u001b[39m\n\u001b[1;32m 13\u001b[0m \u001b[38;5;124m\"\"\"\u001b[39m)\n",
+ "File \u001b[0;32m~/osscar_ssh_v2/quantum-mechanics/notebook/lattice-vibration/NGLTrajectoryClass.py:79\u001b[0m, in \u001b[0;36mNGLTrajectory.__init__\u001b[0;34m(self, trajectory)\u001b[0m\n\u001b[1;32m 77\u001b[0m \u001b[38;5;66;03m#target_k=np.pi/2\u001b[39;00m\n\u001b[1;32m 78\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mka_array \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39mlinspace(\u001b[38;5;241m-\u001b[39m\u001b[38;5;241m2\u001b[39m \u001b[38;5;241m*\u001b[39m np\u001b[38;5;241m.\u001b[39mpi, \u001b[38;5;241m2\u001b[39m \u001b[38;5;241m*\u001b[39m np\u001b[38;5;241m.\u001b[39mpi, \u001b[38;5;241m101\u001b[39m)\n\u001b[0;32m---> 79\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39midx \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mint\u001b[39m(\u001b[38;5;241m101\u001b[39m\u001b[38;5;241m*\u001b[39m(\u001b[43mtarget_k\u001b[49m\u001b[38;5;241m+\u001b[39m\u001b[38;5;241m2\u001b[39m\u001b[38;5;241m*\u001b[39mnp\u001b[38;5;241m.\u001b[39mpi)\u001b[38;5;241m/\u001b[39m(\u001b[38;5;241m4\u001b[39m\u001b[38;5;241m*\u001b[39mnp\u001b[38;5;241m.\u001b[39mpi)) \u001b[38;5;66;03m# idx corresponding to ka=0\u001b[39;00m\n\u001b[1;32m 80\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39midx \u001b[38;5;241m=\u001b[39m \u001b[38;5;241m50\u001b[39m \u001b[38;5;66;03m# idx corresponding to ka=0\u001b[39;00m\n\u001b[1;32m 81\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39moptic \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mFalse\u001b[39;00m\n",
+ "\u001b[0;31mNameError\u001b[0m: name 'target_k' is not defined"
+ ]
+ }
+ ],
"source": [
"traj=Trajectory('dummy.traj','w')\n",
"traj.write(Atoms(2*'C',[[0,0,0],[1,1,1]]))\n",
@@ -215,26 +241,9 @@
},
{
"cell_type": "code",
- "execution_count": 7,
+ "execution_count": null,
"metadata": {},
- "outputs": [
- {
- "data": {
- "text/html": [
- "\n"
- ],
- "text/plain": [
- ""
- ]
- },
- "metadata": {},
- "output_type": "display_data"
- }
- ],
+ "outputs": [],
"source": [
"%%html\n",
"