dbaAutomator automates double-bader analysis (DBA). It interfaces with exciton wavefunction (ext wfn) calculations output cube files performed by BerkeleyGW, orbital files computed with most DFT codes such as FHI-aims and Quantum ESPRESSO, Bader Charge Analysis output ACF.dat.
Note: we are still working on extending the functionalities of dbaAutomator, such as provide bader analysis binaries, compute HOMO for selected single molecule, etc.
- numpy
- ase
- pymatgen
- automator - provide dba workflow guidance, including output the hole-placed single molecule, output hole positions, generate inputs for
plotxct.x, and compute separate and total charge transfer character. - checker - compute intermolecular distance, check convergence of excitation calculation, compute charge transfer character with give bader analysis output.
git clone https://github.com/BLABABA/dbaAutomator.git
cd dbaAutomator
pip install -r requirements.txt
Notice that pymatgen might not be installed with pip, the other choice is using conda
conda install --channel matsci pymatgen
In case you are not familiar with pymatgen, here is the link
numpy and ase can be installed with pip
Go to the bader folder under dbaAutomator, choose a proper makefile
There are four template makefiles available, with the same format as makefile.*
The template makefiles support ifort and gfortran compilers with linux and macos operating system
Here we use gfortran with linux as example
cd dbaAutomator/bader/
cp makefile.lnx_gfortran Makefile
cd ../../
python setup.py install
cd ..
You are ready to take off ;)
Import dbaAutomator.core.automator and os
>>> import os
>>> from dbaAutomator.core import automator
class automator(datapath, finegrid, filepath=None)
Description: guide the dba process.
Parameters
datapath: string
The absolute path where you want to put your data in. We suggest every users create a new directory, such as:
>>> os.mkdir('data')
>>> os.chdir('data')
>>> datapath = os.path.abspath('.')
>>> datapath
'/TheBestUser/PATH/TO/data'
finegrid: list
The fine grid defined in mean-field calculation to obtain the fine grid wavefunction WFN. It can be found in file kgrid.in. Here we define [a, b, c] as a list of arbitrary positive integers.
>>> finegrid = [a, b, c]
filepath: string
Defulat: None
The absolute path to the input file which defines the unit cell. Here we use the in of Quantum ESPRESSO as an example. If not set, input will be only searched under datapath.
>>> filepath = '/TheBestUser/PATH/TO/in'
Now one can define the automator object. The initial setup will lead to creation of necessary directories, duplication of input file to directory unitcell, and construction of supercell.
>>>> dba = automator(datapath=datapath, finegrid=finegrid, filepath=filepath)
Directory dba created.
Directory singlemolecule created.
Directory supercell created.
Directory unitcell created.
Copy unitcell file to /Users/alfredliu/tmp/unitcell .
Now loading the unit cell information...
Please make sure this is the file you want to load: /Users/alfredliu/tmp/unitcell/in
Reminder: Please make sure you type the correct fine grid
function getmol(returnmol=False, outputmol=True)
Description: select the single molecule in the middle of the constructed supercell.
Parameters
returnmol: bool
Default: False
Return a pymatgen.Molecule object of this selected molecule.
outputmol: bool
Default: True
The single molecule file will be written in the singlemol folder.
>>> dba.getmol(returnmol=False, outputmol=True)
Now finding the central single molecule...
The site closest to the middle is [ -5.38261049 -8.45632748 -152.19234847] H
The corresponding site index is 6831
Number of atoms found in this molecule: 1
Number of atoms found in this molecule: 2
Number of atoms found in this molecule: 4
......
Number of atoms found in this molecule: 122
Number of atoms found in this molecule: 133
Number of atoms found in this molecule: 136
6831 [ -5.38261049 -8.45632748 -152.19234847] H
34479 [ -4.33330991 -8.20105926 -152.05995518] C
28335 [ -3.95927738 -6.89532748 -151.71176732] C
......
7623 [ -6.72688503 1.33136346 -160.59428942] H
14703 [ -5.16135803 -5.60808548 -139.17673664] H
16239 [ -5.71045515 -3.38168353 -139.97871313] H
The single molecule structure is saved under '/TheBestUser/PATH/TO/data/singlemolecule/singleMol.xyz'
function getholes(returnholes=False, writeinput=True, chargeThreshold=0.01, holeAtomDist=-0.8)
Description: locate the hole positions and write the input files for ext wfn calculations and write the hole positions into a json file.
Parameters
returnholes: bool
Default: True
Decide if return a dictionary, with keys as the hole-placed atom index, and values are the fractional coords of holes with respect to the unit cell.
Notice: this file will be loaded in dba calculation, so please keep it as where it is.
writeinput: bool
Default: True
The input files for ext wfn calculations will be generated under:
/TheBestUser/PATH/TO/data/dba
Each folder within this path represents a hole position.
Notice: Please keep it as default True, because these folders will be loaded in dba calculation.
chargeThreshold: float
Default: 0.01
Define the charge threshold of possible hole-placed atom sites. In other words, if one atom occupies charge more than this threshold, it will be considered as possible position to put hole near to.
holeAtomDist: float
Default: -0.8
Define the distance between the hole-positioned atom and the hole. We highly suggest users keep this default value.
>>> dba.getholes(returnholes=False, writeinput=True)
Now locate the hole positions...
Loading the output central single molecule...
Loading cube and ACF.dat file...
Looking for hole positions...
The hole positions are output under: /TheBestUser/PATH/TO/data/supercell/holePositions.json
The input files for plotxct calculations are written under: /TheBestUser/PATH/TO/data/dba
function caldba(writeresult=True)
Description: compute the charge transfer character for each hole position, and the total charge transfer character.
Parameters
writeresult: bool
Default: True
The charge transfer character information will be output under: /TheBestUser/PATH/TO/data/supercell
>>> dba.caldba(writeresult=False)
Now calculate charge transfer character...
Loading the output central single molecule...
Loading ACF.dat of single molecule HOMO...
Loading bader results for each hole positions
Checking if holes match with previous settings...
Loading ACF.dat at hole index: 66
Loading supercell, this process might take minutes, please wait...
Charge occupation for hole index 66 is: 0.60 %.
......
Loading ACF.dat at hole index: 87
Loading supercell, this process might take minutes, please wait...
Charge occupation for hole index 87 is: 0.49 %.
The charge transfer character for each hole positions:
66 : 99.40 %
......
87 : 99.51 %
Computing charge transfer character now...
The total charge transfer character is: 99.30 %.
Import dbaAutomator.core.checker
class checker(path)
Description: used to check convergence of ext wfn calculation and calculate charge transfer character for an individual result.
Parameters
path: string
Feed in the path where you want to run checker. Check will run recurrently and find out all folder with cube file and corresponding ACF.dat, appended as part of a checklist.
finegrid: list
Same definition as that in automator
>>> from dbaAutomator.core import checker
>>> checkpath = '/TheBestUser/PATH/TO/data/dba'
>>> dbachecker = checker(checkpath)
function prep(filepath)
Description: load in the cube supercell and find all complete single molecules, and find out the smallest intermolecular distance.
Parameters
filepath: string
The path to the unitcell geometry file.
>>> dbachecker.prep()
Loading supercell, this process might take minutes, please wait...
Looking for the primitive cell...
Looking for all fragments within constructed supercell...
Reminder: Please make sure you type in the correct fine grid.
length of supercell: 2176
The site closest to the middle is [ 3.99770256 19.97457752 -15.96009805] C
The corresponding site index is 450
Number of atoms found in this molecule: 1
Number of atoms found in this molecule: 4
...
Number of atoms found in this molecule: 132
Number of atoms found in this molecule: 136
length of supercell: 2040
The site closest to the middle is [ 3.12439252 21.83230651 -18.94876799] H
The corresponding site index is 122
Number of atoms found in this molecule: 1
Number of atoms found in this molecule: 2
Number of atoms found in this molecule: 4
...
length of supercell: 136
The site closest to the middle is [ 1.21158426 6.77991156 -26.88168128] H
The corresponding site index is 114
Number of atoms found in this molecule: 1
Number of atoms found in this molecule: 2
...
Number of atoms found in this molecule: 134
Number of atoms found in this molecule: 136
The closest distance between center of masses is: 8.21
function checkconv(convThreshold=0.05, edgeDist=0.25)
Description: load in the cube supercell and find all complete single molecules, and find out the smallest intermolecular distance.
Parameters
convThreshold : float
Default: 0.05
Define the convergence threshold of charge occupied by edge atoms.
edgeDist : float
Default: 0.25
Define the volume where the charge should be counted.
function calct()
Description: compute the charge transfer character for ext wfn calculation output defined in check class.
>>> dbachecker.calct()
Now calculating charge transfer character in folder: /CHECK/LIST/66
Loading supercell, this process might take minutes, please wait...
The hole position in the input file is: [3.141523121238201, 2.0205509312877465, 2.934486265836001]
The Cartesian coordinates for this hole position is: [15.26745904 42.93751551 46.18576196]
The site closest to the middle is [15.75578418 43.25327987 45.63637017] C
The corresponding site index is 23626
Number of atoms found in this molecule: 1
...
Number of atoms found in this molecule: 134
Number of atoms found in this molecule: 136
The charge transfer character for this hole position is: 99.40 %.
Now calculating charge transfer character in folder: /CHECK/LIST/15
Loading supercell, this process might take minutes, please wait...
...
- Cube File explanation: http://paulbourke.net/dataformats/cube/
- Bader Charge Analysis: http://theory.cm.utexas.edu/henkelman/code/bader
DO NOT rerun single molecule selection after you get the HOMO, because the order of this single molecule might change.
Do rerun single molecule selection if you decide to change the supercell size.