def __init__(self, s1, s2,l):
f = ia_mat.init_atom_coef(s1, l)
f.extract_coef()
Coef_spin_1 = f.getter_spin_1()
Coef_spin_2 = f.getter_spin_2()
#Coef_spin_2 = f.getter_spin_1()
ff = ol_mat.overlap_mat(s2, l)
ff.extract_coef()
S = ff.getter_overlap()
S_value, S_vector = linalg.eigh(S)
self.dimension = S_value.shape[0]
S_eigen_invsqrt = zeros([self.dimension, self.dimension],float64)
for i in range(self.dimension):
S_eigen_invsqrt[i,i] = pow(S_value[i],-0.5)
X_can = dot(S_vector, S_eigen_invsqrt)
self.Canonical_1 = dot(dot(X_can.transpose(), S), Coef_spin_1)
self.Canonical_2 = dot(dot(X_can.transpose(), S), Coef_spin_2)
self.X = zeros([2*self.dimension, 2*self.dimension], float64)
self.X[ :self.dimension, :self.dimension] = X_can
self.X[self.dimension: , self.dimension:] = X_can
def __init__(self, str1, str2, nbf):
self.nbf = nbf
p = ia_mat.init_atom_coef(str1, nbf)
p.extract_coef()
self.Coef_spin_1 = p.getter_spin_1()
self.Coef_spin_2 = p.getter_spin_2()
self.energy_1 = p.getter_energy_1()
self.energy_2 = p.getter_energy_2()
self.occupy_1 = p.getter_occupancy_1()
self.occupy_2 = p.getter_occupancy_2()
pp = ol_mat.overlap_mat(str2, nbf)
pp.extract_coef()
self.S = pp.getter_overlap()
#print self.S.shape
S_value, S_vector = linalg.eigh(self.S)
self.dimension = S_value.shape[0]
self.Coef = zeros([2*self.dimension, 2*self.dimension],float64)
self.energy = zeros([2*self.dimension, 1],float64)
self.occupy = zeros([2*self.dimension, 1],float64)
self.Coef[ :self.dimension, :self.dimension] = self.Coef_spin_1
self.Coef[self.dimension: , self.dimension:] = self.Coef_spin_2
self.energy[ :self.dimension, 0] = self.energy_1
self.energy[self.dimension: , 0] = self.energy_2
self.occupy[ :self.dimension, 0] = self.occupy_1
self.occupy[self.dimension: , 0] = self.occupy_2
#print S_value
S_eigen_invsqrt = zeros([self.dimension, self.dimension],float64)
for i in range(self.dimension):
S_eigen_invsqrt[i,i] = pow(S_value[i],-0.5)
#print S_eigen_invsqrt
self.X_sym = dot(dot(S_vector, S_eigen_invsqrt), S_vector.transpose())
self.X_can = dot(S_vector, S_eigen_invsqrt)
self.Lowdin_1 = dot(dot(self.X_sym.transpose(), self.S), self.Coef_spin_1)
self.Lowdin_2 = dot(dot(self.X_sym.transpose(), self.S), self.Coef_spin_2)
self.Lowdin = zeros([2*self.dimension, 2*self.dimension],float64)
self.Lowdin[ :self.dimension, :self.dimension] = self.Lowdin_1
self.Lowdin[self.dimension: , self.dimension:] = self.Lowdin_2
self.Canonical_1 = dot(dot(self.X_can.transpose(), self.S), self.Coef_spin_1)
self.Canonical_2 = dot(dot(self.X_can.transpose(), self.S), self.Coef_spin_2)
self.Canonical = zeros([2*self.dimension, 2*self.dimension],float64)
self.Canonical[ :self.dimension, :self.dimension] = self.Canonical_1
self.Canonical[self.dimension: , self.dimension:] = self.Canonical_2
#print self.Lowdin.shape, self.Canonical.shape
self.X = zeros([2*self.dimension, 2*self.dimension], float64)
self.X[ :self.dimension, :self.dimension] = self.X_can
self.X[self.dimension: , self.dimension:] = self.X_can
self.lap = zeros([2*self.dimension, 2*self.dimension], float64)
self.lap[ :self.dimension, :self.dimension] = self.S
self.lap[self.dimension: , self.dimension:] = self.S
def __init__(self, str1, str2, nbf):
self.nbf = nbf
p = ia_mat.init_atom_coef(str1, nbf)
p.extract_coef()
self.Coef_spin_1 = p.getter_spin_1()
self.Coef_spin_2 = p.getter_spin_2()
self.energy_1 = p.getter_energy_1()
self.energy_2 = p.getter_energy_2()
self.occupy_1 = p.getter_occupancy_1()
self.occupy_2 = p.getter_occupancy_2()
pp = ol_mat.overlap_mat(str2, nbf)
pp.extract_coef()
self.S = pp.getter_overlap()
#print self.S.shape
S_value, S_vector = linalg.eigh(self.S)
self.dimension = S_value.shape[0]
self.Coef = zeros([2 * self.dimension, 2 * self.dimension], float64)
self.energy = zeros([2 * self.dimension, 1], float64)
self.occupy = zeros([2 * self.dimension, 1], float64)
self.Coef[:self.dimension, :self.dimension] = self.Coef_spin_1
self.Coef[self.dimension:, self.dimension:] = self.Coef_spin_2
self.energy[:self.dimension, 0] = self.energy_1
self.energy[self.dimension:, 0] = self.energy_2
self.occupy[:self.dimension, 0] = self.occupy_1
self.occupy[self.dimension:, 0] = self.occupy_2
#print S_value
S_eigen_invsqrt = zeros([self.dimension, self.dimension], float64)
for i in range(self.dimension):
S_eigen_invsqrt[i, i] = pow(S_value[i], -0.5)
#print S_eigen_invsqrt
self.X_sym = dot(dot(S_vector, S_eigen_invsqrt), S_vector.transpose())
self.X_can = dot(S_vector, S_eigen_invsqrt)
self.Lowdin_1 = dot(dot(self.X_sym.transpose(), self.S),
self.Coef_spin_1)
self.Lowdin_2 = dot(dot(self.X_sym.transpose(), self.S),
self.Coef_spin_2)
self.Lowdin = zeros([2 * self.dimension, 2 * self.dimension], float64)
self.Lowdin[:self.dimension, :self.dimension] = self.Lowdin_1
self.Lowdin[self.dimension:, self.dimension:] = self.Lowdin_2
self.Canonical_1 = dot(dot(self.X_can.transpose(), self.S),
self.Coef_spin_1)
self.Canonical_2 = dot(dot(self.X_can.transpose(), self.S),
self.Coef_spin_2)
self.Canonical = zeros([2 * self.dimension, 2 * self.dimension],
float64)
self.Canonical[:self.dimension, :self.dimension] = self.Canonical_1
self.Canonical[self.dimension:, self.dimension:] = self.Canonical_2
#print self.Lowdin.shape, self.Canonical.shape
self.X = zeros([2 * self.dimension, 2 * self.dimension], float64)
self.X[:self.dimension, :self.dimension] = self.X_can
self.X[self.dimension:, self.dimension:] = self.X_can
self.lap = zeros([2 * self.dimension, 2 * self.dimension], float64)
self.lap[:self.dimension, :self.dimension] = self.S
self.lap[self.dimension:, self.dimension:] = self.S