Click here to see how to get ./MCTDHB-master with git, wget or curl:
a) Clone the latest version of the MCTDHB package to the directory MCTDHB-master:
git clone https://github.com/u128str/MCTDHB.git MCTDHB-master
wget --no-check-certificate --content-disposition https://github.com/u128str/MCTDHB/archive/master.zip
curl -LJO https://github.com/u128str/MCTDHB/archive/master.zip
unzip MCTDHB-master.zip
There are three ways to do simulations with the MCTDHB package. The standard and the hardest one is to download on your local computer sources -> recompile -> run. Second way is to use the popular Docker technology - install docker -> download the mctdhb docker-image -> run it... The third and the easiest way is to use the MCTDHB-Laboratory with GUI (installers are available for Win/Unix/Mac).
Free cross-platform (Mac/Unix/Windows) GUI Here you have to install MCTDHB-Lab, Java, Gnuplot on your computer by yourself.
Alternative: is to run the MCTDHB-Lab with Docker
Here you have to install docker and build the image once (one command) and Ubuntu, Java, Gnuplot, vim, Firefox and MCTDHB-Lab etc will be installed automatically in a Dockerimage which you can use afterwards:- Make a directory where you want to store your Lab projects:
mkdir Labs
cd Labs
- Download Dockerfile.MCTDHB-Laboratory.ubuntu file:
wget https://raw.githubusercontent.com/u128str/MCTDHB/master/Dockerfile.MCTDHB-Laboratory.ubuntu
or
curl -LJO https://raw.githubusercontent.com/u128str/MCTDHB/master/Dockerfile.MCTDHB-Laboratory.ubuntu
- Build the mctdhb-lab Docker image (it has Ubuntu, Java, Gnuplot, vim, Firefox and MCTDHB-Lab):
$ docker build --no-cache -f Dockerfile.MCTDHB-Laboratory.ubuntu -t mctdhb-lab .
It takes few minutes and 1.6GB of your disk storage:
$ docker images
REPOSITORY TAG IMAGE ID CREATED SIZE
mctdhb-lab latest 12fbb27c096d About an hour ago 1.63GB
- Run it in graphic mode (on linux):
docker run -ti --rm -v $(pwd):/work -e DISPLAY=$DISPLAY -v /tmp/.X11-unix:/tmp/.X11-unix mctdhb-lab
- In the docker-Ubuntu all your projects are located in /work directory. On your base machine they are in the ./Labs directory. Enjoy the Lab.
[How2 install docker] (https://www.docker.com/community-edition)
click here to see the steps needed to download and run the mctdhb docker image (you do it once to use afterwards):
1) To download the latest MCTDHB docker image (532MB) [mctdhb/auto-build](https://hub.docker.com/r/mctdhb/auto-build/) type:
$ docker pull mctdhb/auto-build
....
$ docker images
REPOSITORY TAG IMAGE ID CREATED SIZE
mctdhb/auto-build latest 8dad46489fd3 16 minutes ago 532MB
mctdhb/minunix latest ff5670deb65e 13 days ago 434MB
$ docker run --hostname mctdhb-user --rm -it -v $(pwd):/tmp mctdhb/auto-build
user@mctdhb-user:~/MCTDHB-master/bin$ ls -ltr
total 2668
-rwxrwxr-x 1 user user 1306232 Nov 2 13:10 boson_MCTDHB_gnu_FFTW
-rwxrwxr-x 1 user user 1423048 Nov 2 13:10 properties_LR_gnu_FFTW
click here to see the steps needed to build the mctdhb docker image (actually you don't need it, but in the case...):
a) Get ./MCTDHB-master with the above step A and cd to it:
$ cd $HOME/MCTDHB-master
$ docker build --no-cache -f Dockerfile -t mctdhb-user .
....
Successfully tagged mctdhb-user:latest
$ docker images
REPOSITORY TAG IMAGE ID CREATED SIZE
mctdhb-user latest 266f4b3c721e 33 seconds ago 532MB
mctdhb/auto-build latest 8dad46489fd3 8 minutes ago 532MB
mctdhb/minunix latest ff5670deb65e 13 days ago 434MB
$ docker run --hostname mctdhb-user --rm -it -v $(pwd):/tmp mctdhb-user
click here to see how recompile the LR-MCTDHB code on your Ubuntu
$ sudo apt-get update && apt-get install -y vim make openmpi-bin libopenmpi-dev fftw3 fftw3-dev libblas-dev liblapack-dev$ cdyou are at your $HOME$ git clone https://github.com/u128str/MCTDHB.git MCTDHB-master$ cd MCTDHB-master$ make
At this point the MCTDHB package is installed in your local Ubuntu system at $HOME/MCTDHB-master:
MCTDHB-master/bin$ ls -ltr
total 2668
-rwxrwxr-x 1 user user 1306232 Nov 2 13:10 boson_MCTDHB_gnu_FFTW
-rwxrwxr-x 1 user user 1423048 Nov 2 13:10 properties_LR_gnu_FFTW
The primary goal now is to verify/check correctness of the installation. The secondary goal is to reproduce some data from PRA 86 063606 ArXiV:1207.5128.
To run/test your local or Docker installation copy the PRA_86_063606_Table_1 templates files from $HOME/MCTDHB-master/Templates to $HOME/TEST. Here we assume that you have installed the MCTDHB package to $HOME/MCTDHB-master:
- make TEST directory in your $HOME. Plese notice that in the case of usage of the MCTDHB with Docker ./TEST is already exists!
cd && mkdir TEST
cp -r $HOME/MCTDHB-test/Templates/PRA_86_063606_Table_1 $HOME/TEST/.
- All necessary input files, i.e, input.in and V_W_Psi_string.in should be in this directory:
cd $HOME/TEST/PRA_86_063606_Table_1
user@mctdhb-user:~/TEST/PRA_86_063606_Table_1$ ls -ltrh *.in
-rwxr-xr-x 1 user user 4.9K Nov 2 13:10 input.in
-rwxr-xr-x 1 user user 1.4K Nov 2 13:10 V_W_Psi_string.in
- run MCTDHB simulation
mpirun -n 2 $HOME/MCTDHB-master/bin/boson_MCTDHB_gnu_FFTW
....
====================================================================================================
Job->Relax. Forward Iteration: 200 Time: [ 0.000000 -> 9.950000 + 0.050000 -> 10.000000 ]
Input orbital energy E(t+0): 7.0383484153111748( CI Dim: 3003)(ORB Dim: 6* 128= 768)
OUT CI energy E(t+tau): 7.0383484153111668 N = 10 l0*(N-1)= 0.5000000000 kind of W(x-x'):4
Delta E : +/- -0.0000000000000053 Error due to dE: NaN
Error E : +/- 0.0000010000000000
New NO's: 9.968427 | 0.3147304E-01 | 0.9936897E-04 | 0.3137349E-06 | 0.9905159E-09 | 0.3105116E-11 |
!!!====== Last Point arroaching Tmax= 10.000000000000000
!!!====== Time-Step is reduced to = -8.8817841970012523E-015
Itr Time: 0.2723159790 execution time: 62.0533051491
# This computation has been done in
# /home/user/TEST/PRA_86_063606_Table_1
# Date 02/11/2017; time 14:43:56
# Current version 3.3.01 l Heidelberg/Kassel Apr (2017) #
# Morb= 6 Npar= 10 Job= Job->Relax. Forward
# V(x_y_z&t)= 0.5d0*x^2
# W(R=|r1-r2|&t)= r^2
# Kind of W== 4 [if ==0 W=delta(R) else W=f(R) see Get_InterParticle.F] lambda_0= 0.055556 Time-dependent? (T/F):F
======================================================================================================================
==================== basic_info.out file (with PATH, time, E, etc) has been written ===================
======================================================================================================================
Master 0 is DONE after 64.159628868103027
- to compare with the Reference numbers use vimdiff:
$ vimdiff basic_info.out basic_info.out_Reference
- ENJOY MCTDHB with more templates e.g. PRA_86_063606, PRA_88_023606, PRL_106_240401, PRL_99_030402 and others
#===============================================================#
# __ __ ___ _____ ___ _ _ ___ #
# Scientific | \/ |/ __|_ _| \| || | _ ) (2006-present) #
# | |\/| | (__ | | | |) | __ | _ \ Germany #
# Package |_| |_|\___| |_| |___/|_||_|___/ Heidelberg #
# http://mctdhb.org http://mctdhb-lab.com/ #
#===============================================================#
# The Multiconfigurational Time-Dependent Hartree For Bosons #
# Current version 3.3.03 l Heidelberg/Kassel Nov (2017) #
#=============== BBB: Be superB with the mctdhbB ==============#
# Founders: #
# #
# Alexej I. Streltsov, Ofir E. Alon, Lorenz S. Cederbaum #
#===============================================================#
# Created, developed and designed by #
# #
# Alexej I. Streltsov (Project Leader) #
# Alexej.Streltsov [At] pci.uni-heidelberg.de #
# u128str [At] gmail.com #
# #
# Contributors: #
# Lorenz S. Cederbaum, Ofir E. Alon #
# Kaspar Sakmann, Axel U. J. Lode, Julian Grond #
# Oksana I. Streltsova, Shachar Klaiman, Raphael Beinke #
#===============================================================#
# Citation: #
# When citing the MCTDHB Package in the literature, #
# please cite at least one of the papers 1), 2), or 3) #
# as well as the Package 4): #
# #
# 1) A. I. Streltsov, O. E. Alon, and L. S. Cederbaum, #
# Phys. Rev. Lett. 99, 030402 (2007). #
# #
# 2) O. E. Alon, A. I. Streltsov, and L. S. Cederbaum, #
# Phys. Rev. A 77, 033613 (2008). #
# #
# 3) A. I. Streltsov, O. E. Alon, and L. S. Cederbaum, #
# Phys. Rev. A 81, 022124 (2010). #
# #
# 4) The Multiconfigurational Time-Dependent Hartree #
# for Bosons Package, http://mctdhb.org, #
# A. I. Streltsov, et al #
# #
# Current version 3.3.03 l Heidelberg/Kassel Nov (2017) #
#===============================================================#
____ ____ ______ _________ ______ ____ ____ ______
|_ \ / _|.'' ___ || _ _ ||_ _ `. |_ || _||_ _ \
| \/ | / .'' \_||_/ | | \_| | | `. \ | |__| | | |_) |
| |\ /| | | | | | | | | | | __ | | __''.
_| |_\/_| |_\ `.___.''\ _| |_ _| |_.''/_| | | |_ _| |__) |
|_____||_____|`.____ .'' |_____| |______.''|____||____||_______/
http://mctdhb.org http://mctdhb-lab.com/
==================================================================
#===============================================================#
# The Multiconfigurational Time-Dependent Hartree For Bosons #
# Current version 3.3.03 l Heidelberg/Kassel Nov (2017) #
#=============== BBB: Be superB with the mctdhB ==============#