Passage

[sunnatilla352]

5-Fluorouracil (Timin analogi) uchun FermiNet konfiguratsiyasi

Bu shartlar Schrodinger tenglamasini ab-initio usulda yechish uchun asos bo'ladi

molecule_name = "5-Fluorouracil"

1. Atomlarning fazoviy koordinatalari (Angstremda)

Bu koordinatalar Schrodinger operatoridagi V(r) - potentsial energiyani belgilaydi

geometry = [
{'atom': 'C', 'pos': (0.000, 1.171, 0.000)},
{'atom': 'C', 'pos': (1.201, 0.435, 0.000)},
{'atom': 'C', 'pos': (1.144, -0.962, 0.000)},
{'atom': 'N', 'pos': (-0.038, -1.613, 0.000)},
{'atom': 'C', 'pos': (-1.214, -0.935, 0.000)},
{'atom': 'N', 'pos': (-1.176, 0.467, 0.000)},
{'atom': 'O', 'pos': (2.311, 1.056, 0.000)},
{'atom': 'F', 'pos': (2.295, -1.643, 0.000)}, # Flyor atomi (Analogni belgilovchi qism)
{'atom': 'O', 'pos': (-2.298, -1.523, 0.000)}
]

2. Tizim parametrlari

charge = 0 # Molekulaning umumiy zaryadi
multiplicity = 1 # Spin holati (S=0, barcha elektronlar juftlashgan)

3. FermiNet uchun kiritish funksiyasi

def get_ferminet_input(geom, chg, mult):
print(f"--- {molecule_name} uchun FermiNet Masala Shartlari ---")
for atom in geom:
print(f"Atom: {atom['atom']}, Koordinata: {atom['pos']}")
print(f"\nZaryad: {chg}, Spin: {mult}")
print("--------------------------------------------------")

get_ferminet_input(geometry, charge, multiplicity)