PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
|
Functions | |
def | planewave (coord) |
def | func (coord) |
def | rad_int (r) |
Variables | |
int | k = np.array([0.6,0.2,0.3])*2 |
x = np.arange(-8, 8, 0.1) | |
y = np.arange(-8, 8, 0.1) | |
z = np.arange(-8, 8, 0.1) | |
indexing | |
grid = np.array([x, y, z]) | |
w = planewave(grid) | |
f = func(grid) | |
integrand = w*np.conj(f) | |
temp1 = np.trapz(integrand, x, axis = 0) | |
temp2 = np.trapz(temp1, y[0,:,:], axis = 0) | |
final = np.trapz(temp2, z[0,0,:], axis = 0) | |
r = np.arange(0,8,0.1) | |
integral = rad_int(r) | |
def pawpyseed.core.rayleigh.func | ( | coord | ) |
def pawpyseed.core.rayleigh.planewave | ( | coord | ) |
def pawpyseed.core.rayleigh.rad_int | ( | r | ) |
pawpyseed.core.rayleigh.indexing |
int pawpyseed.core.rayleigh.k = np.array([0.6,0.2,0.3])*2 |
pawpyseed.core.rayleigh.r = np.arange(0,8,0.1) |
pawpyseed.core.rayleigh.x = np.arange(-8, 8, 0.1) |
pawpyseed.core.rayleigh.y = np.arange(-8, 8, 0.1) |
pawpyseed.core.rayleigh.z = np.arange(-8, 8, 0.1) |