def construct_state(up_orbs, dn_orbs):
res = Vec.zero()
for i, j in np.ndindex(len(up_orbs), len(dn_orbs)):
up_coef, up_occ = up_orbs[i]
dn_coef, dn_occ = dn_orbs[j]
res += Vec({Det(up_occ, dn_occ): up_coef*dn_coef})
return res
def main():
mol = gto.Mole()
mol.unit = 'bohr'
mol.atom = 'C 0 0 0'
mol.spin = 0
mol.symmetry = 'dooh'
mol.basis = 'ccpvdz'
mol.output = 'pyscf.txt'
mol.verbose = 4
mol.build()
mol.is_atomic_system = mol.natm == 1
mf = sym_rhf.RHF(mol)
mf.max_cycle = 1000
mf.run()
p = L2Projector(mol, mf)
print('Is atomic: ', mol.is_atomic_system)
print('Type: ', type(mf))
print('mo_coeffs: ')
for row in mf.mo_coeff:
print(''.join(["%8.4f"%c for c in row]))
print('mo energy: ')
print(mf.mo_energy)
d1 = Det([2, 3, 4, 7, 10], [1, 2, 3, 4, 8])
d2 = Det([1, 4], [1])
d3 = Det([1, 3], [1])
d4 = Det([1, 5], [1])
csf1 = Vec({d1 : 1})
csf2 = Vec({d2: 1})
csf3 = Vec({d3: 1, d4: 1})
#v = Vec({d1: 0.707, d2: 0.707})
targ = 1
p1 = p.project(targ, csf1)
p2 = p.project(targ, csf2)
p3 = p.project(targ, csf3)
# p4 = p.project(targ, csf4)
# p5 = (0.516/0.266) * p.project(targ, csf5)
print("p1: ")
for det, coef in sorted(p1.dets.items(), key = lambda det_coef: -abs(det_coef[1])):
print(det, ": ", coef/p1.norm())
# print("p2: ")
# for det, coef in sorted(p2.dets.items(), key = lambda det_coef: -abs(det_coef[1])):
# print(det, ": ", coef)
# print("p3: ")
# for det, coef in sorted(p3.dets.items(), key = lambda det_coef: -abs(det_coef[1])):
# print(det, ": ", coef)
# print("p4: ")
# for det, coef in sorted(p4.dets.items(), key = lambda det_coef: -abs(det_coef[1])):
# print(det, ": ", coef)
# print("p5: ")
# for det, coef in sorted(p5.dets.items(), key = lambda det_coef: -abs(det_coef[1])):
# print(det, ": ", coef)
print('Error: ', p.eigen_error(targ, p1))
def dets_from_new_orbs(new_up_orbs, new_dn_orbs, up_orbs, dn_orbs):
res = Vec.zero()
for up_coef, up_occ in new_up_orbs:
res += Vec({Det(up_occ, dn_orbs): up_coef})
# p = rel_parity(up_occ)
# res += up_coef*p*Det(up_occ, dn_orbs)
for dn_coef, dn_occ in new_dn_orbs:
res += Vec({Det(up_orbs, dn_occ): dn_coef})
# p = rel_parity(dn_occ)
# res += dn_coef*p*Det(up_orbs, dn_occ)
return res
def proj_det(self, targ, state):
#TODO: Change proj to iterate over every det in state and add results
assert(isinstance(state, Det))
projected_out_ls = [l for l in self.possible_ang_mom(state) if l != targ]
res = Vec.zero()
res += state
#OP IN COMPLEX BAS
#res = change_basis(self.complex_bas, res)
for l in projected_out_ls:
# print("Projecting l = ", l, " with ", len(res.dets), " dets.")
l2_state = self.apply_l2(res)
res *= -l*(l+1)
res += l2_state
res /= (targ*(targ+1) - l*(l+1))
#Prune res s.t. some percentage of total magnitude is present
# print("Ndets before prune: ", len(res.dets))
# res = self.prune(targ, res, 1e-8)
# print("Ndets after prune: ", len(res.dets))
remove = []
for det, coef in res.dets.items():
if abs(coef) < 1e-8:
remove.append(det)
for det in remove:
del res.dets[det]
#OP IN COMPLEX BAS
#res = change_basis(self.mol_bas, res)
return res
def apply_1body(op, state):
if isinstance(state, Det):
#returns a Vec/CSF after applying operator
up_orbs, dn_orbs = state.up_occ, state.dn_occ
# new_up_orbs, new_dn_orbs = [], []
# for n, orb in enumerate(up_orbs):
# expanded = expand_orbs(up_orbs[:n] + [op[orb]] + up_orbs[n+1:])
# new_up_orbs += expanded
# for n, orb in enumerate(dn_orbs):
# expanded = expand_orbs(dn_orbs[:n] + [op[orb]] + dn_orbs[n+1:])
# new_dn_orbs += expanded
new_up_orbs, new_dn_orbs = get_new_orbs(op, up_orbs, dn_orbs)
return dets_from_new_orbs(new_up_orbs, new_dn_orbs, up_orbs, dn_orbs)
# res = Vec.zero()
# for up_coef, up_occ in new_up_orbs:
# p = rel_parity(up_occ)
# res += up_coef*p*Det(up_occ, dn_orbs)
# for dn_coef, dn_occ in new_dn_orbs:
# p = rel_parity(dn_occ)
# res += dn_coef*p*Det(up_orbs, dn_occ)
# return res
elif isinstance(state, Vec):
res = Vec.zero()
for det, coef in state.dets.items():
res += coef*apply_1body(op, det)
return res
def csf_string_to_det(self, csf_string):
str_pairs = [s.split('|') for s in csf_string.split('i') if s != ""]
coef_det_pairs = [(float(c), *self.parse_det_str(det_str))
for [c, det_str] in str_pairs]
csf = Vec.zero()
for coef, sign, det in coef_det_pairs:
csf += sign * coef * det
return csf
def real_coeffs(self, state):
real = Vec.zero()
err = 0
for det, coef in state.dets.items():
err += abs(coef.imag)
real += det*(coef.real)
if (err > 1e-2):
print('\n', 'Warning: imag. part of complex coef discarded in L2 projection')
return real
def project(self, targ, state):
if isinstance(state, Det):
return self.proj_det(targ, state)
res = Vec.zero()
for det, coef in state.dets.items():
res += coef*self.proj_det(targ, det)
#res = self.prune(targ, res, 1e-8)
res = self.real_coeffs(res)
return res
def apply_l2(self, state):
lz_state = self.apply_lz(state)
lz2_state = self.apply_lz(lz_state)
lup_state = self.apply_lup(state)
ldn_lup_state = self.apply_ldn(lup_state)
res = Vec.zero()
res += ldn_lup_state
res += lz2_state
res += lz_state
return res
def apply_l2(lup, ldn, lz, csf):
res = Vec.zero()
lz_csf = apply_1body(lz, csf)
lz2_csf = apply_1body(lz, lz_csf)
lup_csf = apply_1body(lup, csf)
ldn_lup_csf = apply_1body(ldn, lup_csf)
res += ldn_lup_csf
res += lz2_csf
res += lz_csf
return res
def L2(self, state):
lz_state = apply_1body(self.lz_tot, state)
lz2_state = apply_1body(self.lz_tot, lz_state)
lup_state = apply_1body(self.lup_tot, state)
ldn_lup_state = apply_1body(self.ldn_tot, lup_state)
res = Vec.zero()
res += ldn_lup_state
res += lz2_state
res += lz_state
return res
def change_basis(U, state):
if isinstance(state, Det):
up_orbs, dn_orbs = state.up_occ, state.dn_occ
new_up_orbs = expand_orbs([U[orb] for orb in up_orbs])
new_dn_orbs = expand_orbs([U[orb] for orb in dn_orbs])
return construct_state(new_up_orbs, new_dn_orbs)
elif isinstance(state, Vec):
res = Vec.zero()
for det, coef in state.dets.items():
res += coef*change_basis(U, det)
return res
def prune(self, targ, state, err):
assert(0 < err and err < 1)
tol = (1 - err)*state.norm()
res = Vec.zero()
for det, coef in sorted(state.dets.items(), key = lambda item: -abs(item[1])):
if res.norm() > tol:
break
res += det*(coef.real)
#if self.eigen_error(targ, res) < err:
# break
return res
def write_csfs(qmc_file, config_csfs, config_labels, csf_tol, reduce_csfs):
det_indices, accepted_csfs = {}, []
output_lines = []
for config, csfs in config_csfs.items():
config_sum = add_csfs([coef for coef, csf in csfs], [csf for coef, csf in csfs])
n_dets = len(config_sum.dets)
#n_dets = 1
if (config_sum.norm()/np.sqrt(n_dets) < csf_tol): continue
for coef, csf in csfs:
# for det in csf.dets:
# if det not in det_indices:
# det_indices[det] = len(det_indices)
accepted_csfs.append((coef, csf))
decreasing_coefs = lambda coef_and_csf: -abs(coef_and_csf[0])
sorted_csfs = sorted([(coef, csf) for coef, csf in accepted_csfs], key = decreasing_coefs)
sorted_dets, reindex, det_indices = [], {}, {}
for coef, csf in sorted_csfs:
for det in csf.dets:
if det not in det_indices:
sorted_dets.append(det)
det_indices[det] = len(det_indices)
if config_labels[det] not in reindex:
reindex[config_labels[det]] = len(reindex)
# for det, index in det_indices.items():
# rep = config_rep(Config(det))
# if rep not in config_labels:
# config_labels[rep] = len(config_labels)
# sorted_dets[index] = det
dets_str = '\n'.join(
[det_row_str(det, n, reindex[config_labels[det]]) for n, det in enumerate(sorted_dets)])
output_lines.append(dets_str + ' (iworbd(iel,idet), iel=1, nelec)\n')
csf_coeffs_str = '\t'.join(['%.10f' % coeff for coeff, csf in sorted_csfs])
ndets_str = '\t'.join([str(len(csf.dets)) for coef, csf in sorted_csfs])
output_lines.append(str(len(sorted_csfs)) + ' ncsf\n')
output_lines.append(csf_coeffs_str + ' (csf_coef(icsf), icsf=1, ncsf)\n')
output_lines.append(ndets_str + ' (ndet_in_csf(icsf), icsf=1, ncsf)\n')
wf = Vec.zero()
for coef, csf in sorted_csfs:
index_str = (' '.join([str(det_indices[det] + 1) for det, coef in csf.dets.items()]) +
' (iwdet_in_csf(idet_in_csf,icsf),idet_in_csf=1,ndet_in_csf(icsf))\n')
coeff_str = (' '.join(['%.8f'%coef for det, coef in csf.dets.items()]) +
' (cdet_in_csf(idet_in_csf,icsf),idet_in_csf=1,ndet_in_csf(icsf))\n')
output_lines.append(index_str)
output_lines.append(coeff_str)
wf += coef*csf
wf_energy = Ham("FCIDUMP_real_orbs").expectation(wf)
return wf_energy, len(sorted_csfs), len(sorted_dets), output_lines
def convert_vec(self, state):
if isinstance(state, DeterminantLinearCombination):
res = Vec.zero()
for det, coef in state.det_coeffs.items():
p, converted_det = self.convert_vec(det)
res += coef * p * converted_det
return res
elif isinstance(state, Determinant):
up_orbs, dn_orbs = [], []
for orbital in state.orbitals:
name = orbital.labels['name']
orbs = up_orbs if name[8:10] == 'up' else dn_orbs
orbs.append(int(name[11:]))
p = rel_parity(up_orbs)*rel_parity(dn_orbs)
return p, Det(up_orbs, dn_orbs)
def debug_proj(self, state):
float_format = "%12.8f"
print('START DEBUG: ')
state = change_basis(self.complex_bas, state)
lz_state = self.apply_lz(state)
lz2_state = self.apply_lz(lz_state)
lup_state = self.apply_lup(state)
ldn_lup_state = self.apply_ldn(lup_state)
print('input state: ')
# for det, coef in change_basis(self.complex_bas, state).dets.items():
for det, coef in state.dets.items():
print(det, (float_format + float_format + "i")%(coef.real, coef.imag))
print('input state (orig basis): ')
# for det, coef in change_basis(self.mol_bas, change_basis(self.complex_bas, state)).dets.items():
for det, coef in state.dets.items():
print(det, (float_format + float_format + "i")%(coef.real, coef.imag))
print('lz * state: ')
# for det, coef in change_basis(self.complex_bas, lz_state).dets.items():
for det, coef in lz_state.dets.items():
print(det, (float_format + float_format + "i")%(coef.real, coef.imag))
print('lz * lz * state: ')
# for det, coef in change_basis(self.complex_bas, lz2_state).dets.items():
for det, coef in lz2_state.dets.items():
print(det, (float_format + float_format + "i")%(coef.real, coef.imag))
print('lup * state: ')
# for det, coef in change_basis(self.complex_bas, lup_state).dets.items():
for det, coef in lup_state.dets.items():
print(det, (float_format + float_format + "i")%(coef.real, coef.imag))
print('ldn * lup * state: ')
# for det, coef in change_basis(self.complex_bas, ldn_lup_state).dets.items():
for det, coef in ldn_lup_state.dets.items():
print(det, (float_format + float_format + "i")%(coef.real, coef.imag))
res = Vec.zero()
res += ldn_lup_state
res += lz2_state
res += lz_state
print('L2 * state: ')
# for det, coef in change_basis(self.complex_bas, res).dets.items():
for det, coef in ldn_lup_state.dets.items():
print(det, (float_format + float_format + "i")%(coef.real, coef.imag))
print('END DEBUG: ')
parser = CsfParser(mol, mf)
csf_str1 = "1.00000000 |2s+; 2py+; 2pz+; 2px+; 2s−i"
csf1 = parser.csf_string_to_det(csf_str1)
print(csf1)
print(p.project(0, csf1))
csf_str2 = "0.57735027 |2s+; 2pz+; 2px+; 3py+; 2s−i-0.57735027 |2s+; 2py+; 2px+; 3pz+; 2s−i0.57735027 |2s+; 2py+; 2pz+; 3px+; 2s−i"
csf2 = parser.csf_string_to_det(csf_str2)
print(csf2)
print(p.project(0, csf2))
csf_str3 = "-0.05773503 |2py+; 3dxy+; 3dyz+; 3dr2−z2+; 2s−i-0.05773503 |2px+; 3dxy+; 3dr2−z2+; 3dxz+; 2s−i-0.11547005 |2pz+; 3dyz+; 3dr2−z2+; 3dxz+; 2s−i-0.10000000 |2py+; 3dxy+; 3dyz+; 3dx2−y2+; 2s−i-0.05773503 |2pz+; 3dxy+; 3dr2−z2+; 3dx2−y2+; 2s−i-0.05773503 |2px+; 3dyz+; 3dr2−z2+; 3dx2−y2+; 2s−i-0.10000000 |2px+; 3dxy+; 3dxz+; 3dx2−y2+; 2s−i0.05773503 |2py+; 3dr2−z2+; 3dxz+; 3dx2−y2+; 2s−i-0.23094011 |2s+; 3dxy+; 3dyz+; 3dr2−z2+; 2py−i-0.40000000 |2s+; 3dxy+; 3dyz+; 3dx2−y2+; 2py−i0.23094011 |2s+; 3dr2−z2+; 3dxz+; 3dx2−y2+; 2py−i-0.46188022 |2s+; 3dyz+; 3dr2−z2+; 3dxz+; 2pz−i-0.23094011 |2s+; 3dxy+; 3dr2−z2+; 3dx2−y2+; 2pz−i-0.23094011 |2s+; 3dxy+; 3dr2−z2+; 3dxz+; 2px−i-0.23094011 |2s+; 3dyz+; 3dr2−z2+; 3dx2−y2+; 2px−i-0.40000000 |2s+; 3dxy+; 3dxz+; 3dx2−y2+; 2px−i-0.05773503 |2s+; 2py+; 3dyz+; 3dr2−z2+; 3dxy−i-0.05773503 |2s+; 2px+; 3dr2−z2+; 3dxz+; 3dxy−i-0.10000000 |2s+; 2py+; 3dyz+; 3dx2−y2+; 3dxy−i-0.05773503 |2s+; 2pz+; 3dr2−z2+; 3dx2−y2+; 3dxy−i-0.10000000 |2s+; 2px+; 3dxz+; 3dx2−y2+; 3dxy−i0.05773503 |2s+; 2py+; 3dxy+; 3dr2−z2+; 3dyz−i-0.11547005 |2s+; 2pz+; 3dr2−z2+; 3dxz+; 3dyz−i0.10000000 |2s+; 2py+; 3dxy+; 3dx2−y2+; 3dyz−i-0.05773503 |2s+; 2px+; 3dr2−z2+; 3dx2−y2+; 3dyz−i-0.05773503 |2s+; 2py+; 3dxy+; 3dyz+; 3dr2−z2−i0.05773503 |2s+; 2px+; 3dxy+; 3dxz+; 3dr2−z2−i0.11547005 |2s+; 2pz+; 3dyz+; 3dxz+; 3dr2−z2−i0.05773503 |2s+; 2pz+; 3dxy+; 3dx2−y2+; 3dr2−z2−i0.05773503 |2s+; 2px+; 3dyz+; 3dx2−y2+; 3dr2−z2−i0.05773503 |2s+; 2py+; 3dxz+; 3dx2−y2+; 3dr2−z2−i-0.05773503 |2s+; 2px+; 3dxy+; 3dr2−z2+; 3dxz−i-0.11547005 |2s+; 2pz+; 3dyz+; 3dr2−z2+; 3dxz−i0.10000000 |2s+; 2px+; 3dxy+; 3dx2−y2+; 3dxz−i-0.05773503 |2s+; 2py+; 3dr2−z2+; 3dx2−y2+; 3dxz−i-0.10000000 |2s+; 2py+; 3dxy+; 3dyz+; 3dx2−y2−i-0.05773503 |2s+; 2pz+; 3dxy+; 3dr2−z2+; 3dx2−y2−i-0.05773503 |2s+; 2px+; 3dyz+; 3dr2−z2+; 3dx2−y2−i-0.10000000 |2s+; 2px+; 3dxy+; 3dxz+; 3dx2−y2−i0.05773503 |2s+; 2py+; 3dr2−z2+; 3dxz+; 3dx2−y2−i"
csf3 = parser.csf_string_to_det(csf_str3)
prj3 = p.project(0, csf3)
diff = Vec.zero()
diff += csf3
diff += -1 * prj3
print(diff.norm())
csf_str4 = "0.19720266 |2py+; 3dxy+; 3dyz+; 3dr2−z2+; 2s−i0.19720266 |2px+; 3dxy+; 3dr2−z2+; 3dxz+; 2s−i0.39440532 |2pz+; 3dyz+; 3dr2−z2+; 3dxz+; 2s−i0.34156503 |2py+; 3dxy+; 3dyz+; 3dx2−y2+; 2s−i0.19720266 |2pz+; 3dxy+; 3dr2−z2+; 3dx2−y2+; 2s−i0.19720266 |2px+; 3dyz+; 3dr2−z2+; 3dx2−y2+; 2s−i0.34156503 |2px+; 3dxy+; 3dxz+; 3dx2−y2+; 2s−i-0.19720266 |2py+; 3dr2−z2+; 3dxz+; 3dx2−y2+; 2s−i-0.09759001 |2s+; 2px+; 3dxy+; 3dyz+; 3dxy−i0.02817181 |2s+; 2py+; 3dyz+; 3dr2−z2+; 3dxy−i0.09759001 |2s+; 2py+; 3dxy+; 3dxz+; 3dxy−i0.02817181 |2s+; 2px+; 3dr2−z2+; 3dxz+; 3dxy−i-0.14638501 |2s+; 2py+; 3dyz+; 3dx2−y2+; 3dxy−i-0.14085904 |2s+; 2pz+; 3dr2−z2+; 3dx2−y2+; 3dxy−i-0.14638501 |2s+; 2px+; 3dxz+; 3dx2−y2+; 3dxy−i-0.09759001 |2s+; 2pz+; 3dxy+; 3dyz+; 3dyz−i0.14085904 |2s+; 2py+; 3dxy+; 3dr2−z2+; 3dyz−i-0.09759001 |2s+; 2py+; 3dyz+; 3dxz+; 3dyz−i-0.11268723 |2s+; 2pz+; 3dr2−z2+; 3dxz+; 3dyz−i0.04879500 |2s+; 2py+; 3dxy+; 3dx2−y2+; 3dyz−i-0.14085904 |2s+; 2px+; 3dr2−z2+; 3dx2−y2+; 3dyz−i0.09759001 |2s+; 2pz+; 3dxz+; 3dx2−y2+; 3dyz−i-0.08451543 |2s+; 2py+; 3dxy+; 3dyz+; 3dr2−z2−i-0.09759001 |2s+; 2px+; 3dyz+; 3dr2−z2+; 3dr2−z2−i0.08451543 |2s+; 2px+; 3dxy+; 3dxz+; 3dr2−z2−i0.16903085 |2s+; 2pz+; 3dyz+; 3dxz+; 3dr2−z2−i-0.09759001 |2s+; 2py+; 3dr2−z2+; 3dxz+; 3dr2−z2−i-0.08451543 |2s+; 2pz+; 3dxy+; 3dx2−y2+; 3dr2−z2−i0.08451543 |2s+; 2px+; 3dyz+; 3dx2−y2+; 3dr2−z2−i0.08451543 |2s+; 2py+; 3dxz+; 3dx2−y2+; 3dr2−z2−i-0.14085904 |2s+; 2px+; 3dxy+; 3dr2−z2+; 3dxz−i-0.11268723 |2s+; 2pz+; 3dyz+; 3dr2−z2+; 3dxz−i0.09759001 |2s+; 2pz+; 3dxy+; 3dxz+; 3dxz−i-0.09759001 |2s+; 2px+; 3dyz+; 3dxz+; 3dxz−i0.04879500 |2s+; 2px+; 3dxy+; 3dx2−y2+; 3dxz−i0.09759001 |2s+; 2pz+; 3dyz+; 3dx2−y2+; 3dxz−i-0.14085904 |2s+; 2py+; 3dr2−z2+; 3dx2−y2+; 3dxz−i-0.14638501 |2s+; 2py+; 3dxy+; 3dyz+; 3dx2−y2−i-0.14085904 |2s+; 2pz+; 3dxy+; 3dr2−z2+; 3dx2−y2−i0.02817181 |2s+; 2px+; 3dyz+; 3dr2−z2+; 3dx2−y2−i-0.14638501 |2s+; 2px+; 3dxy+; 3dxz+; 3dx2−y2−i-0.02817181 |2s+; 2py+; 3dr2−z2+; 3dxz+; 3dx2−y2−i0.09759001 |2s+; 2px+; 3dyz+; 3dx2−y2+; 3dx2−y2−i-0.09759001 |2s+; 2py+; 3dxz+; 3dx2−y2+; 3dx2−y2−i"
csf4 = parser.csf_string_to_det(csf_str4)
prj4 = p.project(0, csf4)
diff = Vec.zero()
diff += csf4
diff += -1 * prj4
print(diff.norm())
csf_str5 = "0.10540926 |2py+; 3dxy+; 3dyz+; 3dr2−z2+; 2s−i0.10540926 |2px+; 3dxy+; 3dr2−z2+; 3dxz+; 2s−i0.21081851 |2pz+; 3dyz+; 3dr2−z2+; 3dxz+; 2s−i0.18257419 |2py+; 3dxy+; 3dyz+; 3dx2−y2+; 2s−i0.10540926 |2pz+; 3dxy+; 3dr2−z2+; 3dx2−y2+; 2s−i0.10540926 |2px+; 3dyz+; 3dr2−z2+; 3dx2−y2+; 2s−i0.18257419 |2px+; 3dxy+; 3dxz+; 3dx2−y2+; 2s−i-0.10540926 |2py+; 3dr2−z2+; 3dxz+; 3dx2−y2+; 2s−i0.18257419 |2s+; 2px+; 3dxy+; 3dyz+; 3dxy−i-0.21081851 |2s+; 2py+; 3dyz+; 3dr2−z2+; 3dxy−i-0.18257419 |2s+; 2py+; 3dxy+; 3dxz+; 3dxy−i-0.21081851 |2s+; 2px+; 3dr2−z2+; 3dxz+; 3dxy−i0.10540926 |2s+; 2pz+; 3dr2−z2+; 3dx2−y2+; 3dxy−i0.18257419 |2s+; 2pz+; 3dxy+; 3dyz+; 3dyz−i-0.10540926 |2s+; 2py+; 3dxy+; 3dr2−z2+; 3dyz−i0.18257419 |2s+; 2py+; 3dyz+; 3dxz+; 3dyz−i-0.10540926 |2s+; 2pz+; 3dr2−z2+; 3dxz+; 3dyz−i0.18257419 |2s+; 2py+; 3dxy+; 3dx2−y2+; 3dyz−i0.10540926 |2s+; 2px+; 3dr2−z2+; 3dx2−y2+; 3dyz−i-0.18257419 |2s+; 2pz+; 3dxz+; 3dx2−y2+; 3dyz−i0.18257419 |2s+; 2px+; 3dyz+; 3dr2−z2+; 3dr2−z2−i0.18257419 |2s+; 2py+; 3dr2−z2+; 3dxz+; 3dr2−z2−i0.31622777 |2s+; 2pz+; 3dxy+; 3dx2−y2+; 3dr2−z2−i0.10540926 |2s+; 2px+; 3dxy+; 3dr2−z2+; 3dxz−i-0.10540926 |2s+; 2pz+; 3dyz+; 3dr2−z2+; 3dxz−i-0.18257419 |2s+; 2pz+; 3dxy+; 3dxz+; 3dxz−i0.18257419 |2s+; 2px+; 3dyz+; 3dxz+; 3dxz−i0.18257419 |2s+; 2px+; 3dxy+; 3dx2−y2+; 3dxz−i-0.18257419 |2s+; 2pz+; 3dyz+; 3dx2−y2+; 3dxz−i0.10540926 |2s+; 2py+; 3dr2−z2+; 3dx2−y2+; 3dxz−i0.10540926 |2s+; 2pz+; 3dxy+; 3dr2−z2+; 3dx2−y2−i-0.21081851 |2s+; 2px+; 3dyz+; 3dr2−z2+; 3dx2−y2−i0.21081851 |2s+; 2py+; 3dr2−z2+; 3dxz+; 3dx2−y2−i-0.18257419 |2s+; 2px+; 3dyz+; 3dx2−y2+; 3dx2−y2−i0.18257419 |2s+; 2py+; 3dxz+; 3dx2−y2+; 3dx2−y2−i"
csf5 = parser.csf_string_to_det(csf_str5)
prj5 = p.project(0, csf5)
def make_state(coef, up_occ, dn_occ):
return Vec({Det(up_occ, dn_occ): coef})
def real_part(csf):
res = Vec.zero()
for det, coef in csf.dets.items():
res += coef.real*det
return res
def add_csfs(coefs, csfs):
res = Vec.zero()
for coef, csf in zip(coefs, csfs):
res += coef*csf
return res
