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PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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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) |
1.8.11