def iteration(C):
# Form the Fock matrix
F = self.H + einsum('ijkl,j,l', self.Q, C, C)
# savemat('F.mat', {'F': F})
self.eigvals, self.eigvecs = eigh(F, self.S)
C = self.eigvecs[:, 0]
E0 = self.energy(1)
print E0, C
return E0, C
def iteration(C):
# Form the Fock matrix
F = self.H + einsum("ijkl,j,l", self.Q, C, C)
# savemat('F.mat', {'F': F})
self.eigvals, self.eigvecs = eigh(F, self.S)
C = self.eigvecs[:, 0]
E0 = self.energy(1)
print E0, C
return E0, C
def variational(self, wfs=5):
self.wfs = wfs
H = empty([wfs, wfs])
S = empty([wfs, wfs])
for m in range(0, wfs):
for n in range(0, wfs):
H[m, n] = (self.kinetic(m, n)).evalf(15)
S[m, n] = (self.overlap(m, n)).evalf(15)
# print('S')
# print(S)
# print('H')
# print(H)
self.eigvals, self.eigvecs = eigh(H, S)
# sortlist = argsort(eigvals)
# self.eigvals = eigvals[sortlist]
print self.eigvals
print self.eigvecs
# self.eigvecs = eigvecs[sortlist]
def variational(self, wfs=5):
self.wfs = wfs
H = empty([wfs, wfs])
S = empty([wfs, wfs])
for m in range(0, wfs):
for n in range(0, wfs):
H[m, n] = (self.kinetic(m, n)).evalf(15)
S[m, n] = (self.overlap(m, n)).evalf(15)
# print('S')
# print(S)
# print('H')
# print(H)
self.eigvals, self.eigvecs = eigh(H, S)
# sortlist = argsort(eigvals)
# self.eigvals = eigvals[sortlist]
print self.eigvals
print self.eigvecs
# self.eigvecs = eigvecs[sortlist]
def variational(self):
self.eigvals, self.eigvecs = eigh(self.H, self.S)
def variational(self):
self.eigvals, self.eigvecs = eigh(self.H, self.S)