def __init__(self, **kw):
self.Nel = kw.get("Nel", 2) # number of interacting electrons
self.spin = kw.get("M", 0) # spin of the system
self.indi = kw.get("indi", 8) # spin of the system
# initialize properties of parent class which is the class of
# two-electron integrals
self.pth = os.path.dirname(os.getcwd())
pth = self.pth + "/dis_scr/"
self.int2e = of(pth + "!int2e" + str(self.indi) + ".dat")
self.Norb = norb(np.size(np.diag(self.int2e)))
# verify whether spin is consistent with number of electron
if ((0.5 * self.Nel + self.spin) % 1 != 0) | ((0.5 * self.Nel - self.spin) % 1 != 0):
sys.exit("Cann't get desired magnitude of the spin projection")
self.E = of(pth + "!E" + str(self.indi) + ".dat")[0 : self.Norb]
self.exch = -of(pth + "!exch" + str(self.indi) + ".dat")[0 : self.Norb, 0 : self.Norb]
self.exch = self.exch + np.diag(self.E)
# print np.diag(self.E)
# self.Norb = 4
# initialize all possible alpha and betha strings
self.cs = ConfSet(Nel=self.Nel, Norb=self.Norb, spin=self.spin)
# initialize configuration interaction matrix by zeros
self._M = np.zeros((self.cs.num_conf, self.cs.num_conf))
self._sym = np.zeros((self.cs.num_conf, self.cs.num_conf), dtype="S250")
class FCI(object):
def __init__(self, **kw):
self.Nel = kw.get("Nel", 2) # number of interacting electrons
self.spin = kw.get("M", 0) # spin of the system
self.indi = kw.get("indi", 8) # spin of the system
# initialize properties of parent class which is the class of
# two-electron integrals
self.pth = os.path.dirname(os.getcwd())
pth = self.pth + "/dis_scr/"
self.int2e = of(pth + "!int2e" + str(self.indi) + ".dat")
self.Norb = norb(np.size(np.diag(self.int2e)))
# verify whether spin is consistent with number of electron
if ((0.5 * self.Nel + self.spin) % 1 != 0) | ((0.5 * self.Nel - self.spin) % 1 != 0):
sys.exit("Cann't get desired magnitude of the spin projection")
self.E = of(pth + "!E" + str(self.indi) + ".dat")[0 : self.Norb]
self.exch = -of(pth + "!exch" + str(self.indi) + ".dat")[0 : self.Norb, 0 : self.Norb]
self.exch = self.exch + np.diag(self.E)
# print np.diag(self.E)
# self.Norb = 4
# initialize all possible alpha and betha strings
self.cs = ConfSet(Nel=self.Nel, Norb=self.Norb, spin=self.spin)
# initialize configuration interaction matrix by zeros
self._M = np.zeros((self.cs.num_conf, self.cs.num_conf))
self._sym = np.zeros((self.cs.num_conf, self.cs.num_conf), dtype="S250")
# ------------------------Kinetic energy------------------------------
def diagM(self, a1, b1):
self._M[self.cs.ic(a1.index, b1.index), self.cs.ic(a1.index, b1.index)] += a1.get_energy(
self.E
) + b1.get_energy(self.E)
# -------------------------Correlations--------------------------------
def sigma1(self, a1, b1):
for i in self.cs.str_b.et[b1.index]:
orb1 = i[1]
orb2 = i[2]
if b1.index == i[0]:
phase1 = i[3]
else:
phase1 = StrSet.phase(self.cs.str_b.conf[i[0]], b1)
self._M[self.cs.ic(a1.index, b1.index), self.cs.ic(a1.index, i[0])] += self.exch[orb1, orb2] * phase1
# print orb1, orb2, self.cs.ic(a1.index, b1.index), self.cs.ic(a1.index, i[0])
for j in self.cs.str_b.et[i[0]]:
orb3 = j[1]
orb4 = j[2]
if j[0] == i[0]:
phase2 = j[3]
else:
phase2 = StrSet.phase(self.cs.str_b.conf[j[0]], self.cs.str_b.conf[i[0]])
self._M[self.cs.ic(a1.index, b1.index), self.cs.ic(a1.index, j[0])] += (
0.5 * self.getInt([orb1, orb2, orb3, orb4]) * phase1 * phase2
)
# print 0.5*self.getInt([orb1, orb2, orb3, orb4]) * phase1 * phase2
# np.copysign(1.0, (orb2-orb1))*np.copysign(1.0, (orb4-orb3))
# print (orb1, orb2, orb3, orb4)
def sigma2(self, a1, b1):
for i in self.cs.str_a.et[a1.index]:
orb1 = i[1]
orb2 = i[2]
if a1.index == i[0]:
phase1 = i[3]
else:
phase1 = StrSet.phase(self.cs.str_a.conf[i[0]], a1)
self._M[self.cs.ic(a1.index, b1.index), self.cs.ic(i[0], b1.index)] += self.exch[orb1, orb2] * phase1
for j in self.cs.str_a.et[i[0]]:
orb3 = j[1]
orb4 = j[2]
if j[0] == i[0]:
phase2 = j[3]
else:
phase2 = StrSet.phase(self.cs.str_a.conf[j[0]], self.cs.str_a.conf[i[0]])
self._M[self.cs.ic(a1.index, b1.index), self.cs.ic(j[0], b1.index)] += (
0.5 * self.getInt([orb1, orb2, orb3, orb4]) * phase1 * phase2
)
# np.copysign(1.0, (orb2-orb1))*np.copysign(1.0, (orb4-orb3))
# print (orb1, orb2, orb3, orb4)
def sigma3(self, a1, b1):
for i in self.cs.str_a.et[a1.index]:
for j in self.cs.str_b.et[b1.index]:
orb1 = i[1]
orb2 = i[2]
orb3 = j[1]
orb4 = j[2]
if a1.index == i[0]:
phase1 = i[3]
else:
phase1 = StrSet.phase(self.cs.str_a.conf[i[0]], a1)
if b1.index == j[0]:
phase2 = j[3]
else:
phase2 = StrSet.phase(self.cs.str_b.conf[j[0]], b1)
self._M[self.cs.ic(a1.index, b1.index), self.cs.ic(i[0], j[0])] += (
self.getInt([orb1, orb2, orb3, orb4]) * phase1 * phase2
)
# print (orb1, orb2, orb3, orb4)
# print self.getInt([orb1, orb2, orb3, orb4])
# print self.cs.ic(a1.index, b1.index), self.cs.ic(i[0], j[0])
def diagonalizer(self):
for j1 in self.cs.str_a.conf:
for j2 in self.cs.str_b.conf:
# continue
# self.diagM(j1, j2)
self.sigma1(j1, j2) # nonherm
self.sigma2(j1, j2) # nonherm
self.sigma3(j1, j2)
E, wf = np.linalg.eig(self._M)
# E=E.real
idx = E.argsort()
E = E[idx]
wf = wf[:, idx]
print "-----------------------------"
print E
print "-----------------------------"
print np.sum(np.multiply(wf[:, 0], wf[:, 0]))
print "-----------------------------"
np.savetxt(self.pth + "/dis_scr/" + "Cfci" + str(self.indi) + ".dat", wf)
np.savetxt(self.pth + "/dis_scr/" + "E_fci" + str(self.indi) + ".dat", E)
# self.cs.print_conf()
def clean_M(self):
self._M = np.zeros((self.cs.num_conf, self.cs.num_conf))
def getInt(self, vec):
ind1 = ind3mat(vec[0], vec[1], self.Norb, "sym")
ind2 = ind3mat(vec[2], vec[3], self.Norb, "sym")
return self.int2e[ind1, ind2]
#!/usr/bin/python
"""The module of the ConfSet class."""
import numpy as np
from confset import ConfSet
class ConfSet_total(object):
"""The class determine a set of configurations for FCI method."""
def __init__(self, a, b):
self.str_a = a
self.str_b = b
self.num_conf = a.num_conf*b.num_conf
self.conf = np.array(self.num_conf,2)
for j1 in xrange(a.num_conf):
for j2 in xrange(b.num_conf):
self.conf[a.num_conf*j2+j1,0]=a.num_conf*j2+j1
self.conf[a.num_conf*j2+j1,1]=j1
self.conf[a.num_conf*j2+j1,2]=j2
#---------------------------------------------------------------------
if __name__ == "__main__":
cs = ConfSet(Nel=1, Norb=6, M=0)
cs.print_conf()