def __init__(self, geo, bfs, xcname="lda", verbose=False):
rhf.__init__(self, geo, bfs)
self.grid = grid(geo)
self.xcname = xcname
self.grid.setbfamps(bfs)
self.verbose = verbose
return
def __init__(self,geo,bfs,xcname='lda',verbose=False):
rhf.__init__(self,geo,bfs)
self.grid = grid(geo)
self.xcname = xcname
self.grid.setbfamps(bfs)
self.verbose = verbose
return
import numpy as np from pyquante2 import basisset from pyquante2.grid.grid import grid from pyquante2.utils import dmat from pyquante2.geo.samples import he from pyquante2.graphics.maya import view_dft_density #from mayavi import mlab #from scipy.interpolate import griddata bfs = basisset(he) he_grid = grid(he) he_grid.setbfamps(bfs) nbf = len(bfs) C = np.eye(nbf) D = dmat(C,he.nocc()) view_dft_density(he_grid,D,(-1,1,-1,1,-1,1))
import numpy as np from pyquante2 import basisset from pyquante2.grid.grid import grid from pyquante2.utils import dmat from pyquante2.geo.samples import he from pyquante2.graphics.maya import view_dft_density #from mayavi import mlab #from scipy.interpolate import griddata bfs = basisset(he) he_grid = grid(he) he_grid.setbfamps(bfs) nbf = len(bfs) C = np.eye(nbf) D = dmat(C, he.nocc()) view_dft_density(he_grid, D, (-1, 1, -1, 1, -1, 1))
def __init__(self,geo,bfs):
rhf.__init__(self,geo,bfs)
self.grid = grid(geo)
def __init__(self, geo, bfs):
rhf.__init__(self, geo, bfs)
self.grid = grid(geo)