Difference between revisions of "ALPS 2 Tutorials:DWA-02 Density Profile"

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{{Languages|ALPS_2_Tutorials:DWA-02_Density_Profile}}
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= Density profile =
 
= Density profile =
  
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=== Preparing and running the simulation from the command line ===
 
=== Preparing and running the simulation from the command line ===
  
The parameter file [http://alps.comp-phys.org/static/tutorials2.1.0/dwa-02-density-profile/parm2a parm2a] sets up Monte Carlo simulation of a 120<sup>3</sup> optical lattice trap that mimicks the experiment:
+
The parameter file [http://alps.comp-phys.org/static/tutorials2.2.0/dwa-02-density-profile/parm2a parm2a] sets up Monte Carlo simulation of a 120<sup>3</sup> optical lattice trap that mimicks the experiment:
  
 
  LATTICE="inhomogeneous simple cubic lattice"
 
  LATTICE="inhomogeneous simple cubic lattice"
Line 38: Line 40:
 
=== Preparing and running the simulation from Python ===
 
=== Preparing and running the simulation from Python ===
  
To set up and run the simulation in Python we use the script  [http://alps.comp-phys.org/static/tutorials2.1.0/dwa-02-density-profile/tutorial2a.py tutorial2a.py]. The first parts of this script imports the required modules and then prepares the input files as a list of Python dictionaries:
+
To set up and run the simulation in Python we use the script  [http://alps.comp-phys.org/static/tutorials2.2.0/dwa-02-density-profile/tutorial2a.py tutorial2a.py]. The first parts of this script imports the required modules and then prepares the input files as a list of Python dictionaries:
  
 
  import pyalps
 
  import pyalps
Line 75: Line 77:
 
=== Evaluating the simulation and preparing plots using Python ===
 
=== Evaluating the simulation and preparing plots using Python ===
  
To load the results and prepare the plot for density profile we load the results from the output files from all output files starting with <tt>parm2a</tt>. The script is again in [http://alps.comp-phys.org/static/tutorials2.1.0/dwa-02-density-profile/tutorial2a.py tutorial2a.py]
+
To load the results and prepare the plot for density profile we load the results from the output files from all output files starting with <tt>parm2a</tt>. The script is again in [http://alps.comp-phys.org/static/tutorials2.2.0/dwa-02-density-profile/tutorial2a.py tutorial2a.py]
  
 
  import pyalps
 
  import pyalps
Line 97: Line 99:
 
=== Preparing and running the simulation from the command line ===
 
=== Preparing and running the simulation from the command line ===
  
The parameter file [http://alps.comp-phys.org/static/tutorials2.1.0/dwa-02-density-profile/parm2a parm2a] sets up Monte Carlo simulation of a 80<sup>3</sup> optical lattice trap that mimicks the Bloch experiment:
+
The parameter file [http://alps.comp-phys.org/static/tutorials2.2.0/dwa-02-density-profile/parm2a parm2a] sets up Monte Carlo simulation of a 80<sup>3</sup> optical lattice trap that mimicks the Bloch experiment:
  
 
  LATTICE="inhomogeneous simple cubic lattice"
 
  LATTICE="inhomogeneous simple cubic lattice"
  L=120
+
  L=60
 
   
 
   
  MODEL='boson Hubbard"
+
  MODEL="boson Hubbard"
 
  Nmax=20
 
  Nmax=20
 +
 
 +
t=1.
 +
U=60.
 +
mu="40. - (0.09416*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.12955*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.11496*(z-(L-1)/2.)*(z-(L-1)/2.))"
 +
 +
THERMALIZATION=1000000
 +
SWEEPS=3000000
 +
SKIP=1000
 
   
 
   
t=1.
 
U=8.11
 
mu="4.05 - (0.0073752*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.0036849*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.0039068155*(z-(L-1)/2.)*(z-(L-1)/2.))"
 
 
 
THERMALIZATION=1500
 
SWEEPS=100000
 
SKIP=50
 
 
 
 
  MEASURE[Local Density]=1
 
  MEASURE[Local Density]=1
 
   
 
   
Line 124: Line 126:
 
=== Preparing and running the simulation from Python ===
 
=== Preparing and running the simulation from Python ===
  
To set up and run the simulation in Python we use the script  [http://alps.comp-phys.org/static/tutorials2.1.0/dwa-02-density-profile/tutorial2b.py tutorial2b.py]. The first parts of this script imports the required modules and then prepares the input files as a list of Python dictionaries:
+
To set up and run the simulation in Python we use the script  [http://alps.comp-phys.org/static/tutorials2.2.0/dwa-02-density-profile/tutorial2b.py tutorial2b.py]. The first parts of this script imports the required modules and then prepares the input files as a list of Python dictionaries:
  
 
  import pyalps
 
  import pyalps
Line 131: Line 133:
 
   {
 
   {
 
     'LATTICE' : 'inhomogeneous simple cubic lattice' ,
 
     'LATTICE' : 'inhomogeneous simple cubic lattice' ,
     'L'      : 80 ,
+
     'L'      : 60 ,
 
   
 
   
 
     'MODEL'  : 'boson Hubbard' ,
 
     'MODEL'  : 'boson Hubbard' ,
Line 159: Line 161:
 
=== Evaluating the simulation and preparing plots using Python ===
 
=== Evaluating the simulation and preparing plots using Python ===
  
To load the results and prepare the plot for density profile we load the results from the output files from all output files starting with <tt>parm2b</tt>. The script is again in [http://alps.comp-phys.org/static/tutorials2.1.0/dwa-02-density-profile/tutorial2b.py tutorial2b.py]
+
To load the results and prepare the plot for density profile we load the results from the output files from all output files starting with <tt>parm2b</tt>. The script is again in [http://alps.comp-phys.org/static/tutorials2.2.0/dwa-02-density-profile/tutorial2b.py tutorial2b.py]
  
 
  import pyalps
 
  import pyalps
  data     = pyalps.loadMeasurements(pyalps.getResultFiles(prefix='parm2b'), 'Local Density');
+
  data = pyalps.loadMeasurements(pyalps.getResultFiles(prefix='parm2b'), 'Local Density');
  
 
To visualize the cross-section density at the center:
 
To visualize the cross-section density at the center:
Line 173: Line 175:
 
To run the simulation in Vistrails open the file [http://alps.comp-phys.org/static/tutorials2.2.0/dwa-02-density-profile/dwa-02-density-profile.vt dwa-02-density-profile.vt] and look at the workflow labeled "Cross-sectional density profile". Click on "Execute" to prepare the input file, run the simulation and create the output figure.
 
To run the simulation in Vistrails open the file [http://alps.comp-phys.org/static/tutorials2.2.0/dwa-02-density-profile/dwa-02-density-profile.vt dwa-02-density-profile.vt] and look at the workflow labeled "Cross-sectional density profile". Click on "Execute" to prepare the input file, run the simulation and create the output figure.
  
(This simulation takes roughly 2 hours.)
+
To run the next workflow "Advanced visualization of 3D density profiles", you have to first specify the directory '''archive_dir''' for archiving in the toolbox '''Archiving simulation'''.
  
 
== Advanced visualization: cross-sectional density profile ==
 
== Advanced visualization: cross-sectional density profile ==
Line 179: Line 181:
 
=== Enhancing with Vistrails VTK package ===
 
=== Enhancing with Vistrails VTK package ===
  
Just a little bit more here...
+
To run the simulation in Vistrails open the file [http://alps.comp-phys.org/static/tutorials2.2.0/dwa-02-density-profile/dwa-02-density-profile.vt dwa-02-density-profile.vt] and look at the workflow labeled "Advanced visualization". Click on "Execute" to prepare the input file, run the simulation and create the output figure.
  
  
 
&copy; 2013 by Matthias Troyer, Ping Nang Ma.
 
&copy; 2013 by Matthias Troyer, Ping Nang Ma.

Latest revision as of 15:55, 1 October 2013

Density profile

As a second example of the dwa QMC code, we will study the density profile of an optical lattice in an harmonic trap.

Column integrated density

In this subsection, we want to mimick the experimental setup.

Preparing and running the simulation from the command line

The parameter file parm2a sets up Monte Carlo simulation of a 1203 optical lattice trap that mimicks the experiment:

LATTICE="inhomogeneous simple cubic lattice"
L=120

MODEL='boson Hubbard"
Nmax=20

t=1.
U=8.11
mu="4.05 - (0.0073752*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.0036849*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.0039068155*(z-(L-1)/2.)*(z-(L-1)/2.))"
 
THERMALIZATION=1500
SWEEPS=7000
SKIP=50
 
MEASURE[Local Density]=1

{ T=1. }

Using the standard sequence of commands you can run the simulation using the quantum dwa code

parameter2xml parm2a
dwa parm2a.in.xml

(This simulation roughly takes 3 hours.)

Preparing and running the simulation from Python

To set up and run the simulation in Python we use the script tutorial2a.py. The first parts of this script imports the required modules and then prepares the input files as a list of Python dictionaries:

import pyalps

parms = [
  {
    'LATTICE' : 'inhomogeneous simple cubic lattice' ,
    'L'       : 120 ,

    'MODEL'   : 'boson Hubbard' ,
    'Nmax'    : 20 ,

    't'  : 1. ,
    'U'  : 8.11 ,
    'mu' : '4.05 - (0.0073752*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.0036849*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.0039068155*(z-(L-1)/2.)*(z-(L-1)/2.))' ,

    'T'  : 1. ,

    'THERMALIZATION' : 1500 ,
    'SWEEPS'         : 7000 ,
    'SKIP'           : 50 , 

    'MEASURE[Local Density]': 1
  }
]

We next convert this into a job file in XML format and run the worm simulation:

input_file = pyalps.writeInputFiles('parm2a', parms)
res = pyalps.runApplication('dwa', input_file)

We now have the same output files as in the command line version.

(This simulation roughly takes roughly 3 hours.)

Evaluating the simulation and preparing plots using Python

To load the results and prepare the plot for density profile we load the results from the output files from all output files starting with parm2a. The script is again in tutorial2a.py

import pyalps
data = pyalps.loadMeasurements(pyalps.getResultFiles(prefix='parm2a'), 'Local Density');

To visualize the column integrated density:

import pyalps.plot as aplt;
aplt.plot3D(data, centeredAtOrigin=True)

Setting up and running the simulation in Vistrails

To run the simulation in Vistrails open the file dwa-02-density-profile.vt and look at the workflow labeled "Column integrated density profile". Click on "Execute" to prepare the input file, run the simulation and create the output figure.

(The simulation takes roughly 3 hours from scratch.)

Cross section density

We want to observe a Mott plateau.

Preparing and running the simulation from the command line

The parameter file parm2a sets up Monte Carlo simulation of a 803 optical lattice trap that mimicks the Bloch experiment:

LATTICE="inhomogeneous simple cubic lattice"
L=60

MODEL="boson Hubbard"
Nmax=20
 
t=1.
U=60.
mu="40. - (0.09416*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.12955*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.11496*(z-(L-1)/2.)*(z-(L-1)/2.))"

THERMALIZATION=1000000
SWEEPS=3000000
SKIP=1000

MEASURE[Local Density]=1

{ T=1. }

Using the standard sequence of commands you can run the simulation using the quantum dwa code

parameter2xml parm2a
dwa parm2a.in.xml

Preparing and running the simulation from Python

To set up and run the simulation in Python we use the script tutorial2b.py. The first parts of this script imports the required modules and then prepares the input files as a list of Python dictionaries:

import pyalps

parms = [
  {
    'LATTICE' : 'inhomogeneous simple cubic lattice' ,
    'L'       : 60 ,

    'MODEL'   : 'boson Hubbard' ,
    'Nmax'    : 20 ,

    't'  : 1. ,
    'U'  : 60. ,
    'mu' : '40. - (0.09416*(x-(L-1)/2.)*(x-(L-1)/2.) + 0.12955*(y-(L-1)/2.)*(y-(L-1)/2.) + 0.11496*(z-(L-1)/2.)*(z-(L-1)/2.))' ,

    'T'  : 1. ,

    'THERMALIZATION' : 1000000 ,
    'SWEEPS'         : 3000000 ,
    'SKIP'           : 1000 , 

    'MEASURE[Local Density]': 1
  }
]

We next convert this into a job file in XML format and run the worm simulation:

input_file = pyalps.writeInputFiles('parm2b', parms)
res = pyalps.runApplication('dwa', input_file)

We now have the same output files as in the command line version.

Evaluating the simulation and preparing plots using Python

To load the results and prepare the plot for density profile we load the results from the output files from all output files starting with parm2b. The script is again in tutorial2b.py

import pyalps
data = pyalps.loadMeasurements(pyalps.getResultFiles(prefix='parm2b'), 'Local Density');

To visualize the cross-section density at the center:

import pyalps.plot as aplt;
aplt.plot3D(data, centeredAtOrigin=True, layer="center")

Setting up and running the simulation in Vistrails

To run the simulation in Vistrails open the file dwa-02-density-profile.vt and look at the workflow labeled "Cross-sectional density profile". Click on "Execute" to prepare the input file, run the simulation and create the output figure.

To run the next workflow "Advanced visualization of 3D density profiles", you have to first specify the directory archive_dir for archiving in the toolbox Archiving simulation.

Advanced visualization: cross-sectional density profile

Enhancing with Vistrails VTK package

To run the simulation in Vistrails open the file dwa-02-density-profile.vt and look at the workflow labeled "Advanced visualization". Click on "Execute" to prepare the input file, run the simulation and create the output figure.


© 2013 by Matthias Troyer, Ping Nang Ma.