def test_kin():
coord, atom = read_xyz.easy_read("test_coord.xyz", None, False, False)
coord = coord[0,:,:]
coord = read_xyz.xyz_to_bohr(coord)
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(noa, zoa, coord)
kin_mat = eval_kin.get_kin_mat(noo, orb_coord, orb_type, coef_mat, exp_mat)
kin_ref = np.array([[29.00324, -0.16801, 0.00000, 0.00000, 0.00000, -0.00252, -0.00252],
[-0.16801, 0.80813, 0.00000, 0.00000, 0.00000, 0.12857, 0.12857],
[ 0.00000, 0.00000, 2.52873, 0.00000, 0.00000, 0.22476, -0.22476],
[ 0.00000, 0.00000, 0.00000, 2.52873, 0.00000, 0.17396, 0.17396],
[ 0.00000, 0.00000, 0.00000, 0.00000, 2.52873, 0.00000, 0.00000],
[-0.00252, 0.12857, 0.22476, 0.17396, 0.00000, 0.76003, 0.00848],
[ -0.00252, 0.12857, -0.22476, 0.17396, 0.00000, 0.00848, 0.76003]])
#assert kin_mat == pytest.approx(kin_ref.astype('float64'), rel = 0.01)
#np.set_printoptions(precision=4, suppress=True)
#print(kin_mat-kin_ref)
#print()
#print(kin_mat)
#print()
#print(kin_ref)
#print()
#print((kin_mat-kin_ref)/kin_mat)
#print()
assert kin_mat == pytest.approx(kin_ref.astype('float64') , rel=1e-3, abs=1e-4)
def test_orca_water():
coord, atom = read_xyz.easy_read("test_coord.xyz", None, False, False)
coord = coord[0, :, :]
coord = read_xyz.xyz_to_bohr(coord)
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(
noa, zoa, coord)
read_xyz.plot_initial_orbs(noo, orb_coord, orb_type, coef_mat, exp_mat)
over_mat = eval_over.get_overlap_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat)
np.set_printoptions(precision=4, suppress=True)
kin_mat = eval_kin.get_kin_mat(noo, orb_coord, orb_type, coef_mat, exp_mat)
nuc_mat = eval_nuc.get_nuc_mat(noo, orb_coord, orb_type, coef_mat, exp_mat,
coord, zoa)
dip_matx = eval_dipole.get_dip_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat, 0)
dip_maty = eval_dipole.get_dip_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat, 1)
dip_matz = eval_dipole.get_dip_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat, 2)
dip_mat = np.array([dip_matx, dip_maty, dip_matz])
four_mat = eval_four.get_four_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat)
h = kin_mat + nuc_mat
##diagonalisation of S
#eig, u = np.linalg.eig(over_mat)
##creation of matrix x via canonical orthogonalisation
#x = u / (eig) ** 0.5
## xt is transposed of x
#xt = x.T
x = scf.ortho_basis(over_mat)
noe = zoa.sum()
#print("number of electron:", noe)
#en, p, c = scf.scf(four_mat, noe, noo, x, xt, h)
en, p, c, coeff = scf.scf(four_mat, noe, noo, x, h)
etot = scf.calc_tot_en(noa, en, coord, zoa)
#print(etot)
#dipole = dip_mat * p
#dipole = dipole.sum(axis=1)
#dipole = dipole.sum(axis=1)
dipole = eval_dipole.get_el_dipole(p, dip_mat)
nuc_pole = eval_dipole.get_nuc_pole(coord, zoa)
tot_dip = nuc_pole - dipole
orca_en = -74.962919685003
orca_dip = np.array([0.000000, 0.678999, -0.000000])
assert etot == pytest.approx(orca_en, rel=1e-5, abs=1e-4)
assert tot_dip == pytest.approx(orca_dip, rel=1e-5, abs=1e-3)
def test_over():
coord, atom = read_xyz.easy_read("test_coord.xyz", None, False, False)
coord = coord[0,:,:]
coord = read_xyz.xyz_to_bohr(coord)
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(noa, zoa, coord)
#read_xyz.plot_initial_orbs(noo, orb_coord, orb_type, coef_mat, exp_mat)
over_mat = eval_over.get_overlap_mat(noo, orb_coord, orb_type, coef_mat, exp_mat)
over_ref = np.array([[1.00000, 0.23670, 0.00000, 0.00000, 0.00000, 0.05397, 0.05397],
[0.23670, 1.00000, 0.00000, 0.00000, 0.00000, 0.47475, 0.47475],
[0.00000, 0.00000, 1.00000, 0.00000, 0.00000, 0.31112, -0.31112],
[ 0.00000, 0.00000, 0.00000, 1.00000, 0.00000, 0.24081, 0.24081],
[ 0.00000, 0.00000, 0.00000, 0.00000, 1.00000, 0.00000, 0.00000],
[ 0.05397, 0.47475, 0.31112, 0.24081, 0.00000, 1.00000, 0.25167],
[ 0.05397, 0.47475, -0.31112, 0.24081, 0.00000, 0.25167, 1.00000]])
assert over_mat == pytest.approx(over_ref.astype('float64'), rel = 0.001)
def test_create_basis():
coord, atom = read_xyz.easy_read("test_coord.xyz", None, False, False)
coord = coord[0, :, :]
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
#basisset(noa, zoa, coord)
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(
noa, zoa, coord)
ref_exp = np.array([[6.44364, 23.80886, 130.70929],
[0.38039, 1.16959,
5.03315], [0.38039, 1.16959, 5.03315],
[0.38039, 1.16959,
5.03315], [0.38039, 1.16959, 5.03315],
[0.16886, 0.62391, 3.42525],
[0.16886, 0.62391, 3.42525]])
#print(ref_exp[:,::-1])
#assert ref_exp[:,::-1].astype('float64') == pytest.approx(coef_mat)
assert ref_exp[:, ::-1] == pytest.approx(exp_mat.astype('float64'),
rel=0.0001)
def test_nuc():
coord, atom = read_xyz.easy_read("test_coord.xyz", None, False, False)
coord = coord[0,:,:]
coord = read_xyz.xyz_to_bohr(coord)
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(noa, zoa, coord)
#NUCLEAR-ATTRACTION MATRIX
nuc_mat = eval_nuc.get_nuc_mat(noo, orb_coord, orb_type, coef_mat, exp_mat, coord, zoa)
#print("nuclear attraction matrix: ")
nuc_ref = np.array([[-61.72413, -7.44477, 0.00000, -0.01900, 0.00000, -1.74672, -1.74672],
[-7.44477, -10.14287, 0.00000, -0.22350, 0.00000, -3.86944, -3.86944],
[ 0.00000, 0.00000, -10.14262, 0.00000, 0.00000, -2.25477, 2.25477],
[-0.01900, -0.22350, 0.00000, -10.07996, 0.00000, -1.81819, -1.81819],
[ 0.00000, 0.00000, 0.00000, 0.00000, -9.98632, 0.00000, 0.00000],
[-1.74672, -3.86944, -2.25477, -1.81819, 0.00000, -5.83642, -1.61650],
[-1.74672, -3.86944, 2.25477, -1.81819, 0.00000, -1.61650, -5.83642]])
np.set_printoptions(precision=4, suppress=True)
print(nuc_ref - nuc_mat)
print(nuc_mat)
assert nuc_mat == pytest.approx(nuc_ref.astype('float64'), rel = 0.001)
def test_four_ss():
coord, atom = read_xyz.easy_read("test_coord.xyz", None, False, False)
coord = coord[0,:,:]
coord = read_xyz.xyz_to_bohr(coord)
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(noa, zoa, coord)
four_mat = eval_four.get_four_mat(noo, orb_coord, orb_type, coef_mat, exp_mat)
assert four_mat[0,0,0,0] == pytest.approx(4.78508, rel = 0.001) #ssss
assert four_mat[0,1,0,0] == pytest.approx(0.74138, rel = 0.001) #ssss
assert four_mat[5,5,5,3] == pytest.approx(0.19847, rel = 0.001) #psss
assert four_mat[6,6,6,3] == pytest.approx(0.19847, rel = 0.001) #psss
assert four_mat[6,6,6,2] == pytest.approx(-0.25641, rel = 0.001)#psss
#0.19847
#7 7 5 5 0.48275
assert four_mat[6,6,4,4] == pytest.approx(0.48275, rel = 0.001)#ppss
assert four_mat[6,6,4,3] == pytest.approx(0.0, rel = 0.001)#ppss
#7 5 7 5 0.02343
assert four_mat[6,4,6,4] == pytest.approx(0.02343, rel = 0.001)#psps
#test_nuc()
#7 4 3 3 0.15098
##7 4 4 1 0.01162
##7 4 4 2 0.07176
#7 4 4 3 -0.01229
assert four_mat[6,3,2,2] == pytest.approx(0.15098, rel = 0.001)#ppps
assert four_mat[6,3,3,2] == pytest.approx(-0.01229, rel = 0.001)#ppps
#4 4 4 4 0.88016
assert four_mat[3,3,3,3] == pytest.approx(0.88016, rel = 0.001)#ppps
#def test_four_full():
four_pre = np.loadtxt("../data/FOUR_CENTRE_TEST_DATA.dat")
for i in range(four_pre.shape[0]):
# for i in range(3):
# print("hallllllllllllllllllllloooooooooooooooooooo")
print(i)
#assert four_mat[int(four_pre[i,0])-1,int(four_pre[i,1])-1,int(four_pre[i,2])-1,int(four_pre[i,3])-1] == pytest.approx(four_pre[i,4], rel = 0.05)
assert four_mat[int(four_pre[i,0])-1,int(four_pre[i,1])-1,int(four_pre[i,2])-1,int(four_pre[i,3])-1] == pytest.approx(four_pre[i,4], rel=1e-3, abs=1e-5)
def test_form_g_mat():
#dens_xxx_01 fock_xxx_01 coord_xxx_01.xyz
orca_dens = np.loadtxt("../data/dens_xxx_01")
orca_fock = np.loadtxt("../data/fock_xxx_01")
orca_h = np.loadtxt("../data/h_xxx_01")
orca_fock2 = np.zeros(orca_fock.shape)
orca_dens2 = np.zeros(orca_dens.shape)
orca_h2 = np.zeros(orca_h.shape)
dict1 = {}
dict1[0] = 0
dict1[1] = 1
dict1[2] = 4
dict1[3] = 2
dict1[4] = 3
dict1[5] = 5
dict1[6] = 6
for i in range(orca_fock2.shape[0]):
for j in range(orca_fock2.shape[1]):
#k = i
#l = j
#if i =
orca_fock2[dict1[i], dict1[j]] = orca_fock[i, j]
orca_dens2[dict1[i], dict1[j]] = orca_dens[i, j]
orca_h2[dict1[i], dict1[j]] = orca_h[i, j]
p = orca_dens2
#p =np.array([[2.10625, -0.44603, 0.00000, 0.10859, 0.00000, -0.02843, -0.02843],
# [-0.44603, 1.96730, 0.00000,-0.61771, 0.00000, -0.03406, -0.03406],
# [0.00000, 0.00000, 0.73554, 0.00000, 0.00000, 0.53974, -0.53974],
# [0.10859, -0.61771, 0.00000, 1.24023, 0.00000, 0.47272, 0.47272],
# [0.00000, 0.00000, 0.00000, 0.00000, 2.00000, 0.00000, 0.00000],
# [-0.02843,-0.03406, 0.53974, 0.47272, 0.00000, 0.60093, -0.19120],
# [-0.02843,-0.03406,-0.53974, 0.47272, 0.00000, -0.19120, 0.60093]])
coord, atom = read_xyz.easy_read("../data/coord_xxx_01.xyz", None, False,
False)
coord = coord[0, :, :]
coord = read_xyz.xyz_to_bohr(coord)
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
#basisset(noa, zoa, coord)
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(
noa, zoa, coord)
#print(noo)
#print(orb_coord)
#print(orb_type)
#print(coef_mat)
#print(exp_mat)
read_xyz.plot_initial_orbs(noo, orb_coord, orb_type, coef_mat, exp_mat)
# print(coef_mat.dtype)
over_mat = eval_over.get_overlap_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat)
np.set_printoptions(precision=5, suppress=True)
kin_mat = eval_kin.get_kin_mat(noo, orb_coord, orb_type, coef_mat, exp_mat)
nuc_mat = eval_nuc.get_nuc_mat(noo, orb_coord, orb_type, coef_mat, exp_mat,
coord, zoa)
print("pre_noo:", noo)
four_mat = eval_four.get_four_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat)
h = kin_mat + nuc_mat
g = scf.formg(noo, four_mat, p)
f = h + g
#fock_ref = np.loadtxt("../data/fock.data")
#print()
#print(f - fock_ref)
#print()
#print((f - fock_ref)/fock_ref)
#print()
#print(f )
#print()
#print(fock_ref)
#../data/orca_dens_eq ../data/orca_fock_eq
#assert f == pytest.approx(fock_ref, rel=1e-3, abs=1e-5)
print(f - orca_fock2)
print()
#print((f - orca_fock2)/f)
print()
print(f)
print()
print(orca_fock2)
assert h == pytest.approx(orca_h2, rel=1e-3, abs=1e-4)
assert f == pytest.approx(orca_fock2, rel=1e-3, abs=1e-4)
assert p == pytest.approx(orca_dens2, rel=1e-3, abs=1e-4)
def main():
print("sonntag")
print(
"Performing a self-consistent HF calculation of the molecule given by the file coord.xyz in this directory ... "
)
print("Reading coordinates ... ")
coord, atom = read_xyz.easy_read("coord.xyz", None, False, False)
coord = coord[0, :, :]
coord = read_xyz.xyz_to_bohr(coord)
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(
noa, zoa, coord)
read_xyz.plot_initial_orbs(noo, orb_coord, orb_type, coef_mat, exp_mat)
over_mat = eval_over.get_overlap_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat)
print("overlap matrix: ")
np.set_printoptions(precision=4, suppress=True)
print(over_mat.astype('float64'))
kin_mat = eval_kin.get_kin_mat(noo, orb_coord, orb_type, coef_mat, exp_mat)
print("kinetic energy matrix: ")
print(kin_mat.astype('float64'))
nuc_mat = eval_nuc.get_nuc_mat(noo, orb_coord, orb_type, coef_mat, exp_mat,
coord, zoa)
print("nuclear attraction matrix: ")
print(nuc_mat.astype('float64'))
dip_matx = eval_dipole.get_dip_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat, 0)
dip_maty = eval_dipole.get_dip_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat, 1)
dip_matz = eval_dipole.get_dip_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat, 2)
dip_mat = np.array([dip_matx, dip_maty, dip_matz])
print("dipole moment matrix: ")
print(dip_mat.astype('float64'))
print("calculate four center integrals.... ")
four_mat = eval_four.get_four_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat)
#print(four_mat[0,0,0,0])
#print(four_mat[5,5,5,3])
#create core hamiltonian
h = kin_mat + nuc_mat
x = scf.ortho_basis(over_mat)
noe = zoa.sum()
print("number of electron:", noe)
en, p, coeff, energy_orb = scf.scf(four_mat, noe, noo, x, h)
print()
print("#######################################################")
print("final orbital energies:", energy_orb)
print("#######################################################")
#print()
print()
print("#######################################################")
print("final electronic energy:", en)
print("#######################################################")
print()
etot = scf.calc_tot_en(noa, en, coord, zoa)
print("#######################################################")
print("final total energy:", etot)
print("#######################################################")
#print(etot)
dipole = eval_dipole.get_el_dipole(p, dip_mat)
print()
print()
print()
print("#######################################################")
print("electronic contribution dipole moment:", dipole)
nuc_pole = eval_dipole.get_nuc_pole(coord, zoa)
print("nucear contribution dipole moment:", nuc_pole)
print("total dipole moment:", nuc_pole - dipole,
np.linalg.norm(nuc_pole - dipole))
print("#######################################################")
np.savetxt("coefficients", coeff[:int(noe / 2), :])
np.savetxt("density_mat", p)
def dens_to_cube():
print("command line:")
print(sys.argv)
fn_dens = str(sys.argv[1])
np.set_printoptions(precision=4, suppress=True)
dens = np.loadtxt(fn_dens)
coord, atom = read_xyz.easy_read("coord.xyz", None, False, False)
coord = coord[0, :, :]
coord = read_xyz.xyz_to_bohr(coord)
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(
noa, zoa, coord)
n_grid = 140
cube_length_au = 7 / bohr_in_a
data = np.zeros((n_grid, n_grid, n_grid))
mesh = data.shape
origin_au = np.array([
cube_length_au / 2, cube_length_au / 2, cube_length_au / 2
]) #punkt in rechter!!!!! unterer ecke, nicht die box mitte!!!
cell_au = np.eye(3) * cube_length_au / n_grid
grid = CubeFileTools.CalcGridPositions(cell_au, mesh, origin_au)
comment1 = " "
comment2 = " "
#numbers = zoa
cell_data = dict()
cell_data['numbers'] = zoa
#cell_data['coords_au'] = coords_au
cell_data['coords_au'] = coord
cell_data['cell_au'] = cell_au
#cell_data['symbols' ] = [constants.symbols[int(e)-1] for e in cell_data['numbers']]
cell_data['symbols'] = atom
cell_data['species'] = list(set(cell_data['symbols']))
cell_data['mesh'] = data.shape
cell_data['d3r_au'] = cell_au[0, 0] * cell_au[1, 1] * cell_au[2, 2]
cell_data['volume_au'] = cell_data['d3r_au'] * data.shape[0] * data.shape[
1] * data.shape[2]
cell_data['r_au'] = grid
#cell_data['r_au' ] = CalcGridPositions(cell_au, data.shape, origin_au=origin_au)
cell_data['data'] = data
cell_data['comment1'] = comment1
cell_data['comment2'] = comment2
cell_data['origin_au'] = -origin_au
#species symbols numbers comment1 comment2
#def WriteCubeFile(filename, comment1, comment2, numbers, coords, cell, data, origin=np.zeros(3)):
#fn_out = "test.cube"
fn_out = fn_dens + ".cube"
print("start to calc density on grid")
basis_at_grid = []
for i in range(noo):
#print("input ",orb_type[i], exp_mat[i], coef_mat[i], orb_coord[i])
data = basis_func_to_grid(grid, orb_type[i], exp_mat[i], coef_mat[i],
orb_coord[i])
#str1 = "basis_function"+str(i)+".cube"
#cube.WriteCubeFile(str1, cell_data['comment1' ], cell_data['comment2' ], cell_data['numbers' ], cell_data['coords_au'], cell_data['cell_au' ], data, cell_data['origin_au'])
basis_at_grid.append(data)
basis_at_grid = np.array(basis_at_grid)
basis_overlapp_states = []
for i in range(noo):
basis_overlapp_states.append([])
for j in range(noo):
basis_overlapp_states[i].append(basis_at_grid[i] *
basis_at_grid[j])
basis_overlapp_states = np.array(basis_overlapp_states)
#print(basis_overlapp_states.shape)
#strange_dens_mat = basis_overlapp_states.sum(axis=(2,3,4))
#print(strange_dens_mat)
#basis_overlapp_states = basis_overlapp_states*dens
basis_overlapp_states1 = basis_overlapp_states * dens[:, :, np.newaxis,
np.newaxis,
np.newaxis]
data = basis_overlapp_states1.sum(axis=(0, 1))
#fn_out =
cube.WriteCubeFile(fn_out, cell_data['comment1'], cell_data['comment2'],
cell_data['numbers'], cell_data['coords_au'],
cell_data['cell_au'], data, cell_data['origin_au'])
def calc_moments_numerically():
#fn1 = "../data/dens_h2o.cube"
#fn1 = "/home/dressler/projects/HF/develop_bombanitio/minus9/data/dens_h2o.cube"
#fn1 = "/home/dressler/projects/HF/develop_bombanitio/minus9/data/DENSITY.cube"
#cube1 = CubeFileTools.LoadCellData(fn1)
#for i in cube1.keys():
# print(i)
#print(cube1["origin_au"])
##print(cube1["cell_au"])
#print(cube1["data"].shape)
#print(cube1["coords_au"])
np.set_printoptions(precision=4, suppress=True)
print("Reading coordinates ... ")
fn_dens = "density_mat0"
#dens = np.loadtxt("density_mat0")
dens = np.loadtxt(fn_dens)
coord, atom = read_xyz.easy_read("coord.xyz", None, False, False)
coord = coord[0, :, :]
coord = read_xyz.xyz_to_bohr(coord)
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(
noa, zoa, coord)
#read_xyz.plot_initial_orbs(noo, orb_coord, orb_type, coef_mat, exp_mat)
#n_grid = 108
#n_grid = 216
n_grid = 140
cube_length_au = 7 / bohr_in_a
#cube_length_au = 10 / bohr_in_a
#data = np.zeros((108,108,108))
data = np.zeros((n_grid, n_grid, n_grid))
mesh = data.shape
#origin_au = [-5,-5,-5]/bohr_in_a #punkt in linker unterer ecke, nicht die box mitte!!!
origin_au = np.array([
cube_length_au / 2, cube_length_au / 2, cube_length_au / 2
]) #punkt in rechter!!!!! unterer ecke, nicht die box mitte!!!
#origin_au = np.array([cube_length_au ,cube_length_au,cube_length_au]) #punkt in rechter!!!!! unterer ecke, nicht die box mitte!!!
cell_au = np.eye(3) * cube_length_au / n_grid
#def CalcGridPositions(cell_au, mesh, origin_au=None):
grid = CubeFileTools.CalcGridPositions(cell_au, mesh, origin_au)
comment1 = "bla"
comment2 = "blub"
#numbers = zoa
cell_data = dict()
cell_data['numbers'] = zoa
#cell_data['coords_au'] = coords_au
cell_data['coords_au'] = coord
cell_data['cell_au'] = cell_au
#cell_data['symbols' ] = [constants.symbols[int(e)-1] for e in cell_data['numbers']]
cell_data['symbols'] = atom
cell_data['species'] = list(set(cell_data['symbols']))
cell_data['mesh'] = data.shape
cell_data['d3r_au'] = cell_au[0, 0] * cell_au[1, 1] * cell_au[2, 2]
cell_data['volume_au'] = cell_data['d3r_au'] * data.shape[0] * data.shape[
1] * data.shape[2]
cell_data['r_au'] = grid
#cell_data['r_au' ] = CalcGridPositions(cell_au, data.shape, origin_au=origin_au)
cell_data['data'] = data
cell_data['comment1'] = comment1
cell_data['comment2'] = comment2
cell_data['origin_au'] = -origin_au
#species symbols numbers comment1 comment2
#def WriteCubeFile(filename, comment1, comment2, numbers, coords, cell, data, origin=np.zeros(3)):
fn_out = "test.cube"
#cube.WriteCubeFile(fn_out, cell_data['comment1' ], cell_data['comment2' ], cell_data['numbers' ], cell_data['coords_au'], cell_data['cell_au' ], cell_data['data' ], cell_data['origin_au'])
mompol = dict()
moments = dict()
exp_order = 1
n_states = 3
for i_order in range(1, exp_order + 1):
#f cartesian:
# mompol['%02d'%i_order] = CubeFileTools.CartesianMoments(r_au, order=i_order)
#lse:
#mompol['%02d'%i_order] = CubeFileTools.CartesianMoments(r_au, order=i_order)
mompol['%02d' % i_order] = CubeFileTools.CartesianMoments(
grid, order=i_order)
#mompol['%02d'%i_order] = SphericalHarmonics.RealRegularSolidHarmonics(r_au, order=i_order)
#moments['%02d'%i_order] = np.zeros((n_states, mompol['%02d'%i_order].shape[0]))
#print(mompol)
#print(moments)
#mom_pol_ar = np.zeros((n_states, 108, 108 , 108))
#mom_pol_ar = np.zeros((n_states + 1 , 108, 108 , 108))
#mom_pol_ar = np.zeros((n_states , 108, 108 , 108))
mom_pol_ar = np.zeros((n_states, n_grid, n_grid, n_grid))
#for i in range(n_states):
#mom_pol_ar[0] = np.ones((108, 108 , 108))
print(n_states)
for j in range(n_states):
#k = j +1
k = j
if (j < 3) and (j > -1):
mom_pol_ar[k] = mompol['01'][j]
elif (j < 9) and (j > 2):
# ipdb.set_trace()
mom_pol_ar[k] = mompol['02'][j - 3]
elif (j < 19) and (j > 8):
mom_pol_ar[k] = mompol['03'][j - 9]
elif (j < 34) and (j > 18):
mom_pol_ar[k] = mompol['04'][j - 19]
elif (j < 55) and (j > 33):
mom_pol_ar[k] = mompol['05'][j - 34]
else:
print('index error')
#mom_pol_ar.shape
#if 5 > 10:
#lime.print_states_dict(mom_pol_ar*0.001, cell_data5, n_states, '/shared/dressler/chi/cartesian-storage-fac-0.001/cartesian-functions-%05d', pure = True, pert = True)
#lime.print_states_dict(mom_pol_ar*0.001, cell_data5, n_states + 1, '/shared/dressler/chi/paper_no4_theorem/data/v1/center-chi4-basis-polynoms-shift/cartesian-functions-%05d', pure = True, pert = True)
#lime. print_states_dict(mom_pol_ar*0.001, cell_data, n_states + 1, 'cartesian-functions-%05d', pure = True, pert = True)
#lime.print_states_dict(mom_pol_ar*0.001, cell_data, n_states, 'cartesian-functions-%05d', pure = True, pert = True)
for i in range(n_states):
fnx = "cartesian-functions" + str(i) + ".cube"
cube.WriteCubeFile(fnx, cell_data['comment1'], cell_data['comment2'],
cell_data['numbers'], cell_data['coords_au'],
cell_data['cell_au'], mom_pol_ar[i],
cell_data['origin_au'])
print("start to calc density on grid")
#print(grid.shape)
#dist1 = np.linalg.norm(grid, axis=0)
#print(dist1.shape)
##data = np.exp(np.
#exp1 = np.exp(dist1)
#print(exp1.shape)
basis_at_grid = []
for i in range(noo):
#noo, orb_coord, orb_type, coef_mat, exp_mat
#data = basis_func_to_grid(grid, orb_type ,exp, coeff, pos)
#if orb_type[i] > 0:
print("input ", orb_type[i], exp_mat[i], coef_mat[i], orb_coord[i])
data = basis_func_to_grid(grid, orb_type[i], exp_mat[i], coef_mat[i],
orb_coord[i])
#print(data.shape, abs(data).sum())
print(data.shape, abs(data**2).sum())
print(data[52, 52, 52])
str1 = "basis_function" + str(i) + ".cube"
cube.WriteCubeFile(str1, cell_data['comment1'], cell_data['comment2'],
cell_data['numbers'], cell_data['coords_au'],
cell_data['cell_au'], data, cell_data['origin_au'])
basis_at_grid.append(data)
#fn_dens +
#basis_func_to_grid(grid,orb_type ,exp, coeff, pos)
basis_at_grid = np.array(basis_at_grid)
basis_overlapp_states = []
for i in range(noo):
basis_overlapp_states.append([])
for j in range(noo):
basis_overlapp_states[i].append(basis_at_grid[i] *
basis_at_grid[j])
basis_overlapp_states = np.array(basis_overlapp_states)
print(basis_overlapp_states.shape)
strange_dens_mat = basis_overlapp_states.sum(axis=(2, 3, 4))
print(strange_dens_mat)
#basis_overlapp_states = basis_overlapp_states*dens
diff_list = []
for fn_dens in [
"density_mat0", "density_mat1", "density_mat2", "density_mat3"
]:
#fn_dens = "density_mat0"
dens = np.loadtxt(fn_dens)
basis_overlapp_states1 = basis_overlapp_states * dens[:, :, np.newaxis,
np.newaxis,
np.newaxis]
data = basis_overlapp_states1.sum(axis=(0, 1))
str1 = fn_dens + ".cube"
cube.WriteCubeFile(str1, cell_data['comment1'], cell_data['comment2'],
cell_data['numbers'], cell_data['coords_au'],
cell_data['cell_au'], data, cell_data['origin_au'])
print("summ of electrons: ", data.sum())
if fn_dens == "density_mat0":
ref = np.copy(data)
else:
diff = data - ref
str1 = "diff_" + fn_dens + ".cube"
cube.WriteCubeFile(str1, cell_data['comment1'],
cell_data['comment2'], cell_data['numbers'],
cell_data['coords_au'], cell_data['cell_au'],
diff, cell_data['origin_au'])
print("summ of diff electrons: ", diff.sum())
diff_list.append(diff)
diff_list = np.array(diff_list)
#mom_mat = lib_dme.create_overlap_mat(diff_list[1:], mom_pol_ar)
mom_mat = lib_dme.create_overlap_mat(diff_list, mom_pol_ar)
print("mom mat")
print(mom_mat)
print(abs(diff_list[0]).sum())
print((diff_list[0] * mom_pol_ar[1]).sum())
special = diff_list[0] * mom_pol_ar[1]
cube.WriteCubeFile("special.cube", cell_data['comment1'],
cell_data['comment2'], cell_data['numbers'],
cell_data['coords_au'], cell_data['cell_au'], special,
cell_data['origin_au'])
def main():
original_stdout = sys.stdout
print("Calculation of the first three moment expanded states")
print()
print("initalize system and calculating one and two electron matrices...")
with open('detailed_output_moment_expansion.txt', 'w') as f:
sys.stdout = f
print("Reading coordinates ... ")
coord, atom = read_xyz.easy_read("coord.xyz", None, False, False)
coord = coord[0, :, :]
coord = read_xyz.xyz_to_bohr(coord)
zoa = read_xyz.atom_to_zoa(atom)
noa = atom.shape[0]
noo, orb_coord, orb_type, coef_mat, exp_mat = create_basis.basisset(
noa, zoa, coord)
read_xyz.plot_initial_orbs(noo, orb_coord, orb_type, coef_mat, exp_mat)
over_mat = eval_over.get_overlap_mat(noo, orb_coord, orb_type,
coef_mat, exp_mat)
print("overlap matrix: ")
np.set_printoptions(precision=4, suppress=True)
print(over_mat.astype('float64'))
kin_mat = eval_kin.get_kin_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat)
print("kinetic energy matrix: ")
print(kin_mat.astype('float64'))
nuc_mat = eval_nuc.get_nuc_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat, coord, zoa)
print("nuclear attraction matrix: ")
print(nuc_mat.astype('float64'))
dip_matx = eval_dipole.get_dip_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat, 0)
dip_maty = eval_dipole.get_dip_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat, 1)
dip_matz = eval_dipole.get_dip_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat, 2)
dip_mat = np.array([dip_matx, dip_maty, dip_matz])
print("dipole moment matrix: ")
print(dip_mat.astype('float64'))
print("calculate four center integrals.... ")
four_mat = eval_four.get_four_mat(noo, orb_coord, orb_type, coef_mat,
exp_mat)
#print(four_mat[0,0,0,0])
#print(four_mat[5,5,5,3])
#create core hamiltonian
h = kin_mat + nuc_mat
x = scf.ortho_basis(over_mat)
noe = zoa.sum()
print("number of electron:", noe)
diff_dens_list = []
#for i in range([0,1,2,3]):
sys.stdout = original_stdout
print(
"performing single point calculation with and without external potentials"
)
sys.stdout = f
for i in [0, 1, 2, 3]:
if i == 0:
ext = None
else:
ext = 0.0001 * dip_mat[i - 1, :, :]
print()
print()
print()
print()
print()
print("#######################################################",
file=f)
print("start of new single point calculation for the " + str(i) +
"-th moment expanded state",
file=f)
print("#######################################################")
print()
h = kin_mat + nuc_mat
en, p, coeff, energy_orb = scf.scf(four_mat, noe, noo, x, h, ext)
print()
print("#######################################################")
print("final orbital energies:", energy_orb)
print("#######################################################")
#print()
print()
print("#######################################################")
print("final electronic energy:", en)
print("#######################################################")
print()
etot = scf.calc_tot_en(noa, en, coord, zoa)
print("#######################################################")
print("final total energy:", etot)
print("#######################################################")
#print(etot)
dipole = eval_dipole.get_el_dipole(p, dip_mat)
print()
print()
print()
print("#######################################################")
print("electronic contribution dipole moment:", dipole)
nuc_pole = eval_dipole.get_nuc_pole(coord, zoa)
print("nucear contribution dipole moment:", nuc_pole)
print("total dipole moment:", nuc_pole - dipole)
print("#######################################################")
str1 = "coefficients" + str(i)
#np.savetxt("coefficients", coeff[:int(noe/2),:])
np.savetxt(str1, coeff[:int(noe / 2), :])
str4 = "density_mat" + str(i)
#np.savetxt("coefficients", coeff[:int(noe/2),:])
np.savetxt(str4, p)
print()
print("#######################################################")
#print("coefficients matrix of " + str(i)+"th single point")
#print(coeff[:int(noe/2),:])
print("density matrix obtained by " + str(i) +
"-th single point calculation")
print(p)
print("#######################################################")
print()
if i == 0:
equi_coeff = np.copy(coeff[:int(noe / 2), :])
equi_p = np.copy(p)
else:
str2 = "coefficients_mes" + str(i)
str3 = "denstiy_mes" + str(i)
diff = coeff[:int(noe / 2), :] - equi_coeff
diff_p = p - equi_p
np.savetxt(str2, diff)
np.savetxt(str3, diff_p)
diff_dens_list.append(diff_p)
print()
#print("#######################################################")
#print("coefficients matrix of equilibrium single point")
#print(equi_coeff)
#print("#######################################################")
#print("coefficients matrix of" + str(i)+"th moment expanded state")
#print(diff)
#print("#######################################################")
print(
"#######################################################")
print(
"density matrix from obtained from single point calculation without applied external potentials"
)
print(equi_p)
print(
"#######################################################")
#print("density matrix of" + str(i)+"-th moment expanded state")
print(
"density matrix of electron density difference obtained by single point calculations with the "
+ str(i) + "-th and without an external potential")
print(diff_p)
print(
"#######################################################")
print()
print("#######################################################")
print("end of single point calculation for the " + str(i) +
"-th moment expanded state")
print("#######################################################")
print()
print(
"#########################################################################################################################"
)
print()
sys.stdout = original_stdout
print(
"post processing of response densities obtained by the external potential"
)
diff_dens_list = np.array(diff_dens_list)
diff_dens_list2 = np.copy(diff_dens_list)
#print(diff_dens_list.shape, dip_mat.shape)
#print(
dip_mat2 = np.copy(dip_mat)
tilde_mom = diff_dens_list[np.newaxis, :, :, :] * dip_mat[:,
np.newaxis, :, :]
tilde_mom = tilde_mom.sum(axis=(2, 3))
print()
print("#######################################################")
print(
"moment matrix of response densities obtained by the electron density difference of single point calculation with and without an external potential "
)
print(tilde_mom * 10000)
print("#######################################################")
tilde_mom = diff_dens_list2[
np.newaxis, :, :, :] * dip_mat2[:, np.newaxis, :, :]
tilde_mom = tilde_mom.sum(axis=(2, 3))
tilde_mom = (tilde_mom + tilde_mom.T) / 2
chol_left = np.linalg.cholesky(tilde_mom * -1)
#chol_right = chol_left
chol_right = chol_left.T
inv_chol_right = np.linalg.inv(chol_right)
print("#######################################################")
print("MES moment matrix from choleky decompostion:")
print("#######################################################")
print(chol_right * 10000)
#print()
#print(inv_chol_right)
mom_states = np.zeros(diff_dens_list2.shape)
#for k in range(3)
for i in range(3):
for j in range(3):
#mom_states[i] = inv_chol_right[i,j] * diff_dens_list[j]
mom_states[i] += inv_chol_right[j, i] * diff_dens_list2[j]
print("MES moment matrix obtaned by integrating over MES")
#mom_mat = mom_states[np.newaxis,:,:,:] * dip_mat2[:, np.newaxis ,:,:]
mom_mat = dip_mat2[np.newaxis, :, :, :] * mom_states[:, np.newaxis, :, :]
mom_mat = mom_mat.sum(axis=(2, 3))
print(mom_mat * 10000)
#tilde_mom = diff_dens_list2[np.newaxis, :,:,:] * dip_mat2[:, np.newaxis ,:,:]
#tilde_mom = tilde_mom.sum(axis = (2,3))
#print("HIST")
#print(tilde_mom*10000)
print()
print("saving density matrix of moment expanded states ... ")
for j in range(mom_states.shape[0]):
fn_mes = "mes_" + str(j + 1)
np.savetxt(fn_mes, mom_states[j])
print(fn_mes)
