def build(self, cell=None):
if cell == None: cell = self.cell
self.coords = gen_uniform_grids(self.cell, self.gs)
self.weights = np.empty(self.coords.shape[0])
self.weights[:] = cell.vol/self.weights.shape[0]
return self.coords, self.weights
def build(self, cell=None, with_non0tab=False):
if cell == None: cell = self.cell
self.coords = gen_uniform_grids(self.cell, self.gs)
self.weights = np.empty(self.coords.shape[0])
self.weights[:] = cell.vol / self.weights.shape[0]
if with_non0tab:
self.non0tab = self.make_mask(cell, self.coords)
return self.coords, self.weights
mf.__dict__.update(lib.chkfile.load(chkfile_fname, 'scf'))
else:
mf.kernel()
# end if
# grid density for molecular orbital
mydgs = 16
dgs = np.array([mydgs] * 3)
moR_fname = 'gs%d_' % mydgs + moR_fname
# run or load moR
if os.path.isfile(moR_fname):
moR = np.loadtxt(moR_fname)
else:
from pyscf.pbc.gto.cell import gen_uniform_grids
from pyscf.pbc.dft.numint import eval_ao
coords = gen_uniform_grids(cell, gs=dgs)
aoR = eval_ao(cell, coords)
moR = np.dot(aoR, mf.mo_coeff)
np.savetxt(moR_fname, moR)
# end if
mo_to_plot = [0, 1, 3, 4]
from qharv.inspect import volumetric
from skimage import measure
for iorb in mo_to_plot:
val = moR[:, iorb].reshape(2 * dgs + 1)
fval = volumetric.spline_volumetric(val)
grid = volumetric.axes_func_on_grid3d(axes, fval, grid_shape)
myup = default_up