Coverage for gpaw/new/lcao/ibzwfs.py: 48%

1from math import pi 

2from gpaw.new.ibzwfs import IBZWaveFunctions 

3from gpaw.new.density import Density 

4from gpaw.core.matrix import MatrixWithNoData 

5 

6 

7class LCAOIBZWaveFunctions(IBZWaveFunctions): 

8 def has_wave_functions(self): 

9 return not isinstance(self.wfs_qs[0][0].C_nM, MatrixWithNoData) 

10 

11 def move(self, relpos_ac, atomdist): 

12 from gpaw.new.lcao.builder import tci_helper 

13 

14 super().move(relpos_ac, atomdist) 

15 

16 for wfs in self: 

17 basis = wfs.basis 

18 setups = wfs.setups 

19 break 

20 basis.set_positions(relpos_ac) 

21 myM = (basis.Mmax + self.band_comm.size - 1) // self.band_comm.size 

22 basis.set_matrix_distribution( 

23 min(self.band_comm.rank * myM, basis.Mmax), 

24 min((self.band_comm.rank + 1) * myM, basis.Mmax)) 

25 

26 S_qMM, T_qMM, P_qaMi, tciexpansions, tci_derivatives = tci_helper( 

27 basis, self.ibz, self.domain_comm, self.band_comm, self.kpt_comm, 

28 relpos_ac, atomdist, 

29 self.grid, self.dtype, setups) 

30 

31 for wfs in self: 

32 wfs.tci_derivatives = tci_derivatives 

33 wfs.S_MM = S_qMM[wfs.q] 

34 wfs.T_MM = T_qMM[wfs.q] 

35 wfs.P_aMi = P_qaMi[wfs.q] 

36 

37 def normalize_density(self, density: Density) -> None: 

38 """Normalize density. 

39 

40 Basis functions may extend outside box! 

41 """ 

42 pseudo_charge = density.nt_sR.integrate().sum() 

43 ccc_aL = density.calculate_compensation_charge_coefficients() 

44 comp_charge = (4 * pi)**0.5 * sum(float(ccc_L[0]) 

45 for ccc_L in ccc_aL.values()) 

46 comp_charge = ccc_aL.layout.atomdist.comm.sum_scalar(comp_charge) 

47 density.nt_sR.data *= -comp_charge / pseudo_charge