def get_analytic_derivatives_h2(g_num, states_num, atoms, nelec, nalpha, nbeta,
atom, coord, complexsymmetric):
for gi in range(g_num):
mol = gto.Mole()
mol.basis = 'sto-3g'
mol.unit = 'bohr'
mol.atom = []
for atom in range(atoms):
pos_vec = np.loadtxt(f"coords.g{gi}.atom{atom}.txt")
mol.atom.extend([['H',(pos_vec[0], pos_vec[1], pos_vec[2])]])
mol.build()
g0_list = []
for si in range(states_num):
g0_s_a = np.loadtxt(f"mo.coeffs.g{gi}.s{si}.a.txt")
g0_s_b = np.loadtxt(f"mo.coeffs.g{gi}.s{si}.b.txt")
g0_s = uhf_to_ghf(g0_s_a, g0_s_b, nalpha, nbeta)
g0_list.append(g0_s)
a = np.loadtxt(f"noci.coeffs.g{gi}.txt")
e1_noci = get_e1_noci(a, mol, atom, coord, g0_list, nelec,
complexsymmetric)
bond_length = mol.atom[1][1][2] - mol.atom[0][1][2]
with open("analytic_derivatives.txt", "a") as f:
f.write(f"{bond_length} {e1_noci}\n")
def get_analytic_derivatives_lih(g_num, states_num, complexsymmetric):
for gi in range(g_num):
mol = gto.Mole()
mol.basis = 'sto-3g'
mol.unit = 'bohr'
mol.atom = []
pos_vec0 = np.loadtxt(f"coords.g{gi}.atom{0}.txt")
pos_vec1 = np.loadtxt(f"coords.g{gi}.atom{1}.txt")
mol.atom.extend([['Li', (pos_vec0[0], pos_vec0[1], pos_vec0[2])]])
mol.atom.extend([['H', (pos_vec1[0], pos_vec1[1], pos_vec1[2])]])
mol.build()
g0_list = []
for si in range(states_num):
g0_s_a = np.loadtxt(f"mo.coeffs.g{gi}.s{si}.a.txt")
g0_s_b = np.loadtxt(f"mo.coeffs.g{gi}.s{si}.b.txt")
g0_s = uhf_to_ghf(g0_s_a, g0_s_b, 2, 2)
g0_list.append(g0_s)
a = np.loadtxt(f"noci.coeffs.g{gi}.txt")
e1_noci = get_e1_noci(a, mol, 1, 2, g0_list, 4, complexsymmetric)
bond_length = mol.atom[1][1][2] - mol.atom[0][1][2]
with open("analytic_derivatives.txt", "a") as f:
f.write(f"{bond_length} {e1_noci}\n")
g0uhfbeta0 = np.array([[-1.56782302496071901388, 0.52754646684681505420],
[1.56782302496071901388, 0.52754646684681505420]])
g0ghf2 = uhf_to_ghf(g0uhfalpha0, g0uhfbeta0, 1, 1)
# sigma u^2
# g0rhf2 = np.array([[-1.56782302496071901388, 0.52754646684681505420],
# [1.56782302496071901388, 0.52754646684681505420]])
# g0ghf2 = rhf_to_ghf(g0rhf2, nelec) #energy = 1.1555300839
a_g2u2 = [0.9971103, -0.0759676]
a_g2ug = [1, 0] #???
g0_list = [g0ghf1, g0ghf2]
# g0_list = [g0ghf2]
g1_list = get_g1_list(mol, atom, coord, g0_list, nelec, False)
e1 = get_e1_noci(a_g2ug, mol, atom, coord, g0_list, nelec, False)
print("e1_noci:\n", e1)
"Slow troubleshooting"
print("0_g0 sigma g 2:\n", g0ghf1)
print("0_g1 sigma g 2 (differentiated):\n", g1_list[0])
# print("1_g0 sigma g sigma u:\n", g0ghf2)
s1mat = get_s1mat(mol, atom, coord, g0_list, g1_list, nelec, False)
print("s1mat:\n", s1mat)
h1mat = get_h1mat(mol, atom, coord, g0_list, g1_list, nelec, False)
print("h1mat:\n", h1mat)
from hamiltonian_derivative import get_h1mat
from energy_derivative import get_e1_noci
from h3states.h3_states import h3_states2, h3_states4
h3 = h3_states2()
# h3 = h3_states4()
mol = h3.mol
nelec = h3.nelec
atom = h3.atom
coord = h3.coord
g00 = h3.g00
g10 = h3.g10
# g20 = h3.g20
# g30 = h3.g30
a = h3.a
g0_list = [g00, g10]
# g0_list = [g00, g10, g20, g30]
g1_list = get_g1_list(mol, atom, coord, g0_list, nelec, False)
np.set_printoptions(precision=6)
s1mat = get_s1mat(mol, atom, coord, g0_list, g1_list, nelec, False)
print("s1mat:\n", s1mat)
h1mat = get_h1mat(mol, atom, coord, g0_list, g1_list, nelec, False)
print("Hamiltonian matrix:\n", h1mat)
e1_noci = get_e1_noci(a, mol, atom, coord, g0_list, nelec, False)
print("e1_noci:\n", e1_noci)
# e1_scf = write_e1_single(mol, nelec, atom, coord, False, g00)
# print("e1_scf for g00 state:\n", e1_scf)