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Bingbing Suo is own page. = Bingbing Suo is own page. =
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1 Add Wiki theme moon-mandrin. Look at the link [[https://bitbucket.org/thesheep/moin-mandarin]] 1 Add Wiki theme moin-mandarin. Look at the link [[https://bitbucket.org/thesheep/moin-mandarin]]

2 Try to edit a bdftheme from modernized theme.
 1. Make a copy of the 'modern' theme in the static files directory and call it 'bdftheme'
 1. Copy the script of this theme MoinMoin/theme/modern.py' to data/plugins/theme/bdftheme.py
 1. Edit the file 'bdftheme.py' and change at least the variable name = "modernized" to {name ="bdftheme"

Filename for all kind of local orbitals in BDF:
{{{
 1. localorb - local orbital generated by BDF module localmo. Boys and trust region methods are used in orbital localization.
 2. blmo - Boys.
 3. tlmo - Trust region.
 4. flmoorb - fragment local orbital generated by bottom-up method.
 5. pflmo - norm-orthogonal pFLMO.
}}}

== BDF git version control user's guide ==
Start from a clean BDF copy bdfpkg
{{{
Create directory
  cd bdfpkg
Initial a git bare repository. Notice we also use flag --shared.
  git init --bare --shared
  git add
  git config --global user.name "your name"
  git config --global user.email "youremail@domain"
  git commit -m "Creat BDF package store"
}}}

== get a bdf work copy ==

{{{
Obtain a bdf work copy
  git clone youname@10.105.153.100:/export/gitroot/bdf-pkg
You need set some general information such as user name and user email.
  git config --global user.name "Your name"
  git config --global user.email "youremail@domain"
Create your own branch
  git branch myown
Switch to your new branch
  git checkout myown
}}}

== Some open source Quantum Chemistry program package ==
=== Octopus ===

{{{
    Keywords: Real time TDDFT, Real-space, finite element basis sets, Pseudopotentials
    Homepage: http://www.tddft.org/programs/octopus/wiki/index.php/Manual:About_Octopus
    License: GPL
}}}

=== BigDFT ===
{{{
   Keywords: Pseudopotentials, Wavelet basis set,
   Homepage: http://bigdft.org/Wiki/index.php?title=BigDFT_website
   License: GPL
}}}

== Use BDF with job management system ==

=== qsub ===
{{{
You should prepare a qsub script.


}}}

=== bsub ===
{{{
You should prepare a bsub script.


}}}

Bingbing Suo is own page.

Wiki logs

1 Add Wiki theme moin-mandarin. Look at the link https://bitbucket.org/thesheep/moin-mandarin

2 Try to edit a bdftheme from modernized theme.

  1. Make a copy of the 'modern' theme in the static files directory and call it 'bdftheme'
  2. Copy the script of this theme MoinMoin/theme/modern.py' to data/plugins/theme/bdftheme.py
  3. Edit the file 'bdftheme.py' and change at least the variable name = "modernized" to {name ="bdftheme"

Filename for all kind of local orbitals in BDF:

 1. localorb   - local orbital generated by BDF module localmo. Boys and trust region methods are used in orbital localization. 
 2. blmo  - Boys.
 3. tlmo  - Trust region.
 4. flmoorb - fragment local orbital generated by bottom-up method.
 5. pflmo  - norm-orthogonal pFLMO.

BDF git version control user's guide

Start from a clean BDF copy bdfpkg

Create directory
  cd bdfpkg
Initial a git bare repository. Notice we also use flag --shared. 
  git init --bare --shared
  git add
  git config --global user.name "your name"
  git config --global user.email "youremail@domain"
  git commit -m "Creat BDF package store"

get a bdf work copy

Obtain a bdf work copy
  git clone youname@10.105.153.100:/export/gitroot/bdf-pkg
You need set some general information such as user name and user email.
  git config --global user.name "Your name"
  git config --global user.email "youremail@domain"
Create your own branch
  git branch myown
Switch to your new branch
  git checkout myown

Some open source Quantum Chemistry program package

Octopus

    Keywords: Real time TDDFT, Real-space, finite element basis sets, Pseudopotentials
    Homepage: http://www.tddft.org/programs/octopus/wiki/index.php/Manual:About_Octopus
    License: GPL

BigDFT

   Keywords:    Pseudopotentials, Wavelet basis set,
   Homepage:  http://bigdft.org/Wiki/index.php?title=BigDFT_website
   License: GPL

Use BDF with job management system

qsub

You should prepare a qsub script.

bsub

You should prepare a bsub script.

Bingbing Suo (last edited 2023-05-30 14:27:17 by bsuo)