Coverage for gpaw/fulldiag.py: 53%

1from gpaw import GPAW 

2 

3 

4def fulldiag(filename, bands=None, scalapack=1): 

5 """Set up full H and S matrices and find all or some eigenvectors/values. 

6 

7 calc: str 

8 Filename of gpw-file. 

9 bands: int 

10 Number of bands to calculate. Defaults to all. 

11 scalapack: int 

12 Number of cores to use for ScaLapack. Default is one. 

13 dry_run: bool 

14 Don't do actual calculation. 

15 

16 """ 

17 name, ext = filename.rsplit('.', 1) 

18 assert ext == 'gpw' 

19 calc = GPAW(filename, 

20 parallel={'band': scalapack}, 

21 txt=name + '-all.txt') 

22 calc.diagonalize_full_hamiltonian(bands) 

23 calc.write(name + '-all.gpw', 'all') 

24 

25 ng = calc.wfs.pd.ngmax 

26 mem = ng**2 * 16 / 1024**2 

27 print('Maximum matrix size: {0}x{0} = {1:.3f} MB'.format(ng, mem)) 

28 

29 

30class CLICommand: 

31 """Calculate all or some eigenvectors/values for fixed H.""" 

32 

33 @staticmethod 

34 def add_arguments(parser): 

35 parser.add_argument('gpw', metavar='gpw-file') 

36 parser.add_argument('-b', '--bands', type=int) 

37 parser.add_argument('-s', '--scalapack', type=int, default=1) 

38 

39 @staticmethod 

40 def run(args): 

41 fulldiag(args.gpw, args.bands, args.scalapack)