def test_writestate_ncl(self):
print("TEST WRITE NCL")
sys.stdout.flush()
from pymatgen.io.vasp.outputs import Chgcar
wf = NCLWavefunction.from_directory("noncollinear")
fileprefix = ""
b, k, s = 10, 1, 0
state1, state2 = wf.write_state_realspace(b, k, s, fileprefix="")
state1, state2 = wf.write_state_realspace(b,
k,
s,
fileprefix="",
dim=np.array([30, 30, 30]))
assert state1.shape[0] == 30
assert state1.shape[1] == 30
assert state1.shape[2] == 30
assert state1.dtype == np.complex128
filename_base = "%sB%dK%dS%d" % (fileprefix, b, k, s)
filename1 = "%s_UP_REAL.vasp" % filename_base
filename2 = "%s_UP_IMAG.vasp" % filename_base
filename3 = "%s_DOWN_REAL.vasp" % filename_base
filename4 = "%s_DOWN_IMAG.vasp" % filename_base
chg1 = Chgcar.from_file(filename1)
chg2 = Chgcar.from_file(filename2)
chg3 = Chgcar.from_file(filename3)
chg4 = Chgcar.from_file(filename4)
upart = chg1.data["total"]**2 + chg2.data["total"]**2
dpart = chg3.data["total"]**2 + chg4.data["total"]**2
vol = chg1.poscar.structure.volume
assert_almost_equal(np.sum((upart + dpart) * vol / 30**3), 1, 2)
os.remove(filename1)
os.remove(filename2)
os.remove(filename3)
os.remove(filename4)
def initialize_wf_and_mm(self):
SIZE = 60
self.wf = Wavefunction.from_directory(".")
vol = self.wf.structure.volume
self.realspace_wf = self.wf.get_state_realspace(0,
0,
0,
dim=(SIZE, SIZE, SIZE),
remove_phase=True)
# self.realspace_chg = np.abs(self.realspace_wf)**2
self.realspace_chg = self.wf.get_state_realspace_density(0,
0,
0,
dim=(SIZE,
SIZE,
SIZE))
self.recipspace_wf = np.fft.fftn(
self.realspace_wf) / SIZE**3 * np.sqrt(vol)
self.recipspace_chg = np.fft.fftn(self.realspace_chg) / SIZE**3 * vol
self.mm_real = MomentumMatrix(self.wf, encut=3000)
self.mm_direct = MomentumMatrix(self.wf)
self.mm_direct2 = MomentumMatrix(self.wf, encut=self.wf.encut)
self.ncl_wf = NCLWavefunction.from_directory("noncollinear")
self.ncl_realspace_wf = self.ncl_wf.get_state_realspace(
0, 0, 0, dim=(SIZE, SIZE, SIZE), remove_phase=True)
self.ncl_recipspace_wf = (
np.fft.fftn(self.ncl_realspace_wf[0]) / SIZE**3 * np.sqrt(vol),
np.fft.fftn(self.ncl_realspace_wf[1]) / SIZE**3 * np.sqrt(vol),
)
def test_density_ncl(self):
print("TEST DENSITY NCL")
sys.stdout.flush()
print("LOAD WAVEFUNCTION")
sys.stdout.flush()
wf = NCLWavefunction.from_directory('noncollinear')
print("FINISHED LOAD WAVEFUNCTION")
sys.stdout.flush()
#wf = wf.desymmetrized_copy()
wf.write_density_realspace(scale = wf.structure.lattice.volume)
wf.write_density_realspace(dim=np.array([40,40,40]), scale = wf.structure.lattice.volume)
tstchg = Chgcar.from_file("AECCAR2").data['total']# / wf.structure.volume
chg = Chgcar.from_file("PYAECCAR").data['total']
reldiff = np.sqrt(np.mean(((chg-tstchg)/tstchg)**2))
newchg = chg-tstchg
Chgcar(Poscar(wf.structure), {'total': newchg}).write_file('DIFFCHGCAR.vasp')
print(np.sum(chg)/40**3, np.sum(tstchg)/40**3)
assert_almost_equal(reldiff, 0, decimal=3)
def test_writestate_ncl(self):
print("TEST WRITE NCL")
sys.stdout.flush()
wf = NCLWavefunction.from_directory('noncollinear')
fileprefix = ''
b, k, s = 10, 1, 0
state1, state2 = wf.write_state_realspace(b,
k,
s,
fileprefix="",
dim=np.array([30, 30, 30]))
assert state1.shape[0] == 30
assert state1.shape[1] == 30
assert state1.shape[2] == 30
assert state1.dtype == np.complex128
filename_base = "%sB%dK%dS%d" % (fileprefix, b, k, s)
filename1 = "%s_UP_REAL" % filename_base
filename2 = "%s_UP_IMAG" % filename_base
filename3 = "%s_DOWN_REAL" % filename_base
filename4 = "%s_DOWN_IMAG" % filename_base
os.remove(filename1)
os.remove(filename2)
os.remove(filename3)
os.remove(filename4)