Beispiel #1
0
 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
Beispiel #2
0
 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
Beispiel #3
0
    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]
Beispiel #4
0
    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]
Beispiel #5
0
 def variational(self):
     self.eigvals, self.eigvecs = eigh(self.H, self.S)
Beispiel #6
0
 def variational(self):
     self.eigvals, self.eigvecs = eigh(self.H, self.S)