[framework]

name = "QuantumSimulationFramework"

version = "1.0.0"

author = "Gris Iscomeback"

license = "AGPL v3"

[simulation]

default_backend = "schrodinger"

default_num_samples = 100000

random_seed = 42

max_qubits = 8

[grid]

size = 16

hidden_dim = 32

expansion_dim = 64

num_spectral_layers = 2

[physics]

c_light = 137.035999084

alpha_fs = 0.0072973525693

hbar = 1.0

electron_mass = 1.0

dt = 0.01

normalization_eps = 1.0e-8

potential_depth = 5.0

potential_width = 0.3

[monte_carlo]

batch_size = 100000

max_particles = 2000000

min_particles = 5000

r_max_factor = 4.0

r_max_offset = 10.0

probability_safety_factor = 1.05

grid_search_r = 300

grid_search_theta = 150

grid_search_phi = 150

[visualization]

figure_dpi = 150

figure_size_x = 24

figure_size_y = 20

histogram_bins = 300

scatter_size_min = 1.0

scatter_size_max = 8.0

max_plotly_points = 100000

colormap_3d = "inferno"

colormap_2d = "viridis"

background_color = "#000008"

[checkpoints]

hamiltonian = "weights/latest.pth"

schrodinger = "weights/schrodinger_crystal_final.pth"

dirac = "weights/dirac_phase5_latest.pth"

[output]

directory = "download"

checkpoint_interval_minutes = 5.0

[[atoms]]

symbol = "H"

name = "Hydrogen"

atomic_number = 1

mass = 1.007825

electron_configuration = ["1s1"]

nuclear_charge = 1.0

[[atoms]]

symbol = "He"

name = "Helium"

atomic_number = 2

mass = 4.002603

electron_configuration = ["1s2"]

nuclear_charge = 2.0

[[atoms]]

symbol = "Li"

name = "Lithium"

atomic_number = 3

mass = 7.016004

electron_configuration = ["1s2", "2s1"]

nuclear_charge = 3.0

[[atoms]]

symbol = "Be"

name = "Beryllium"

atomic_number = 4

mass = 9.012182

electron_configuration = ["1s2", "2s2"]

nuclear_charge = 4.0

[[atoms]]

symbol = "B"

name = "Boron"

atomic_number = 5

mass = 11.009305

electron_configuration = ["1s2", "2s2", "2p1"]

nuclear_charge = 5.0

[[atoms]]

symbol = "C"

name = "Carbon"

atomic_number = 6

mass = 12.0

electron_configuration = ["1s2", "2s2", "2p2"]

nuclear_charge = 6.0

[[atoms]]

symbol = "N"

name = "Nitrogen"

atomic_number = 7

mass = 14.003074

electron_configuration = ["1s2", "2s2", "2p3"]

nuclear_charge = 7.0

[[atoms]]

symbol = "O"

name = "Oxygen"

atomic_number = 8

mass = 15.994915

electron_configuration = ["1s2", "2s2", "2p4"]

nuclear_charge = 8.0

[[atoms]]

symbol = "F"

name = "Fluorine"

atomic_number = 9

mass = 18.998403

electron_configuration = ["1s2", "2s2", "2p5"]

nuclear_charge = 9.0

[[atoms]]

symbol = "Ne"

name = "Neon"

atomic_number = 10

mass = 19.99244

electron_configuration = ["1s2", "2s2", "2p6"]

nuclear_charge = 10.0

[[molecules]]

name = "H2"

formula = "H2"

description = "Hydrogen molecule"

atoms = ["H", "H"]

n_electrons = 2

n_orbitals = 2

n_qubits = 4

bond_length_angstrom = 0.735

hf_energy_hartree = -1.11675928

fci_energy_hartree = -1.13728383

nuclear_repulsion_hartree = 0.71997

[molecules.geometry]

type = "diatomic"

coords = [

["H", 0.0, 0.0, 0.0],

["H", 0.0, 0.0, 0.735]

]

[[molecules]]

name = "LiH"

formula = "LiH"

description = "Lithium hydride"

atoms = ["Li", "H"]

n_electrons = 4

n_orbitals = 4

n_qubits = 8

bond_length_angstrom = 1.595

hf_energy_hartree = -7.9875

fci_energy_hartree = -8.0149

nuclear_repulsion_hartree = 0.9653

[molecules.geometry]

type = "diatomic"

coords = [

["Li", 0.0, 0.0, 0.0],

["H", 0.0, 0.0, 1.595]

]

[[molecules]]

name = "HeHplus"

formula = "HeH+"

description = "Helium hydride ion"

atoms = ["He", "H"]

n_electrons = 2

n_orbitals = 2

n_qubits = 4

bond_length_angstrom = 0.772

hf_energy_hartree = -2.9696

fci_energy_hartree = -2.9778

nuclear_repulsion_hartree = 2.0

[molecules.geometry]

type = "diatomic"

coords = [

["He", 0.0, 0.0, 0.0],

["H", 0.0, 0.0, 0.772]

]

[[molecules]]

name = "H2O"

formula = "H2O"

description = "Water molecule"

atoms = ["O", "H", "H"]

n_electrons = 10

n_orbitals = 7

n_qubits = 14

bond_length_angstrom = 0.9578

bond_angle_degrees = 104.5

hf_energy_hartree = -75.9867

fci_energy_hartree = -76.1128

nuclear_repulsion_hartree = 9.1754

[molecules.geometry]

type = "triangular"

coords = [

["O", 0.0, 0.0, 0.0],

["H", 0.9578, 0.0, 0.0],

["H", -0.239, 0.927, 0.0]

]

[[molecules]]

name = "N2"

formula = "N2"

description = "Nitrogen molecule"

atoms = ["N", "N"]

n_electrons = 14

n_orbitals = 10

n_qubits = 20

bond_length_angstrom = 1.0977

hf_energy_hartree = -108.5352

fci_energy_hartree = -108.6895

nuclear_repulsion_hartree = 12.4537

[molecules.geometry]

type = "diatomic"

coords = [

["N", 0.0, 0.0, 0.0],

["N", 0.0, 0.0, 1.0977]

]

[[molecules]]

name = "CO"

formula = "CO"

description = "Carbon monoxide"

atoms = ["C", "O"]

n_electrons = 14

n_orbitals = 10

n_qubits = 20

bond_length_angstrom = 1.128

hf_energy_hartree = -112.4876

fci_energy_hartree = -112.6489

nuclear_repulsion_hartree = 11.4321

[molecules.geometry]

type = "diatomic"

coords = [

["C", 0.0, 0.0, 0.0],

["O", 0.0, 0.0, 1.128]

]

[[molecules]]

name = "CH4"

formula = "CH4"

description = "Methane"

atoms = ["C", "H", "H", "H", "H"]

n_electrons = 10

n_orbitals = 9

n_qubits = 18

bond_length_angstrom = 1.087

hf_energy_hartree = -40.1952

fci_energy_hartree = -40.3428

nuclear_repulsion_hartree = 13.4621

[molecules.geometry]

type = "tetrahedral"

coords = [

["C", 0.0, 0.0, 0.0],

["H", 0.6276, 0.6276, 0.6276],

["H", -0.6276, -0.6276, 0.6276],

["H", -0.6276, 0.6276, -0.6276],

["H", 0.6276, -0.6276, -0.6276]

]

[[orbitals]]

name = "1s"

n = 1

l = 0

m = 0

description = "1s orbital"

[[orbitals]]

name = "2s"

n = 2

l = 0

m = 0

description = "2s orbital"

[[orbitals]]

name = "2p_z"

n = 2

l = 1

m = 0

description = "2p_z orbital"

[[orbitals]]

name = "2p_x"

n = 2

l = 1

m = 1

description = "2p_x orbital"

[[orbitals]]

name = "2p_y"

n = 2

l = 1

m = -1

description = "2p_y orbital"

[[orbitals]]

name = "3s"

n = 3

l = 0

m = 0

description = "3s orbital"

[[orbitals]]

name = "3p_z"

n = 3

l = 1

m = 0

description = "3p_z orbital"

[[orbitals]]

name = "3p_x"

n = 3

l = 1

m = 1

description = "3p_x orbital"

[[orbitals]]

name = "3p_y"

n = 3

l = 1

m = -1

description = "3p_y orbital"

[[orbitals]]

name = "3d_z2"

n = 3

l = 2

m = 0

description = "3d_z2 orbital"

[[orbitals]]

name = "3d_xz"

n = 3

l = 2

m = 1

description = "3d_xz orbital"

[[orbitals]]

name = "3d_yz"

n = 3

l = 2

m = -1

description = "3d_yz orbital"

[[orbitals]]

name = "3d_xy"

n = 3

l = 2

m = 2

description = "3d_xy orbital"

[[orbitals]]

name = "3d_x2-y2"

n = 3

l = 2

m = -2

description = "3d_x2-y2 orbital"

[[orbitals]]

name = "4s"

n = 4

l = 0

m = 0

description = "4s orbital"

[[orbitals]]

name = "4p_z"

n = 4

l = 1

m = 0

description = "4p_z orbital"

[[orbitals]]

name = "4d_z2"

n = 4

l = 2

m = 0

description = "4d_z2 orbital"

[[orbitals]]

name = "4f_z3"

n = 4

l = 3

m = 0

description = "4f_z3 orbital"

[[orbitals]]

name = "4f_xz2"

n = 4

l = 3

m = 1

description = "4f_xz2 orbital"

[[orbitals]]

name = "4f_yz2"

n = 4

l = 3

m = -1

description = "4f_yz2 orbital"

[[orbitals]]

name = "4f_xyz"

n = 4

l = 3

m = 2

description = "4f_xyz orbital"

[[orbitals]]

name = "4f_z(x2-y2)"

n = 4

l = 3

m = -2

description = "4f_z(x2-y2) orbital"

[[orbitals]]

name = "5s"

n = 5

l = 0

m = 0

description = "5s orbital"

[[orbitals]]

name = "5p_z"

n = 5

l = 1

m = 0

description = "5p_z orbital"

[[orbitals]]

name = "5d_z2"

n = 5

l = 2

m = 0

description = "5d_z2 orbital"

[[orbitals]]

name = "6s"

n = 6

l = 0

m = 0

description = "6s orbital"

[[orbitals]]

name = "6p_z"

n = 6

l = 1

m = 0

description = "6p_z orbital"

[[orbitals]]

name = "7s"

n = 7

l = 0

m = 0

description = "7s orbital"