Python get_geometry Exemples

Exemple #1

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'LithiumHydride'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 6
active_num = 6
geometry = get_geometry('NIST_3D_sdf/lithium_hydride.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)

Exemple #2

Fichier : dimethylamine.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'Dimethylamine'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 22
active_num = 22
geometry = get_geometry('NIST_3D_sdf/dimethylamine.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #3

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'Hydroxide'
multiplicity = 1
charge = -1
description = 'NIST'
occupied_num = 6
active_num = 6
geometry = get_geometry('NIST_3D_sdf/hydroxide.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #4

Fichier : sodium_hydroxide.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'SodiumHydroxide'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 15
active_num = 15
geometry = get_geometry('NIST_3D_sdf/sodium_hydroxide.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)

Exemple #5

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'Methanal'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 12
active_num = 12
geometry = get_geometry('NIST_3D_sdf/methanal.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #6

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'BerylliumHydride'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 7
active_num = 7
geometry = get_geometry('NIST_3D_sdf/beryllium_hydride.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #7

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'Cl2'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 18
active_num = 18
geometry = get_geometry('NIST_3D_sdf/Cl2.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)

Exemple #8

Fichier : nitrogen_dioxide.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'NitrogenDioxide'
multiplicity = 2
charge = 0
description = 'NIST'
occupied_num = 15
active_num = 15
geometry = get_geometry('NIST_3D_sdf/nitrogen_dioxide.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)

Exemple #9

Fichier : magnesium_dihydride.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'MagnesiumDihydride'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 11
active_num = 11
geometry = get_geometry('NIST_3D_sdf/magnesium_dihydride.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #10

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'EthanoicAcid'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 24
active_num = 24
geometry = get_geometry('NIST_3D_sdf/ethanoic_acid.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #11

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'Propene'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 21
active_num = 21
geometry = get_geometry('NIST_3D_sdf/propene.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #12

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'HNO3'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 21
active_num = 21
geometry = get_geometry('NIST_3D_sdf/HNO3.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)

Exemple #13

Fichier : carbon_monoxide.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'CarbonMonoxide'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 10
active_num = 10
geometry = get_geometry('NIST_3D_sdf/carbon_monoxide.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #14

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'Ammonia'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 8
active_num = 8
geometry = get_geometry('NIST_3D_sdf/ammonia.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #15

Fichier : hydrogen_peroxide.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'HydrogenPeroxide'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 10
active_num = 10
geometry = get_geometry('NIST_2D_mol/hydrogen_peroxide.mol')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #16

Fichier : methylene.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'methylene'
multiplicity = 3
charge = 0
description = 'NIST'
occupied_num = 7
active_num = 7
geometry = get_geometry('NIST_3D_sdf/methylene.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #17

Fichier : sodium_hydride.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'SodiumHydride'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 10
active_num = 10
geometry = get_geometry('NIST_2D_mol/sodium_hydride.mol')
gen_multiple_AS(name, charge, multiplicity, description, geometry, occupied_num)

Exemple #18

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'HF'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 6
active_num = 6
geometry = get_geometry('NIST_3D_sdf/HF.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #19

Fichier : isopropanol.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'Isopropanol'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 28
active_num = 28
geometry = get_geometry('NIST_3D_sdf/isopropanol.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #20

Fichier : ethane.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'Ethane'
multiplicity = 1
charge = 0
description = 'NIST'
occupied_num = 16
active_num = 16
geometry = get_geometry('NIST_3D_sdf/ethane.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)

Exemple #21

Fichier : nitrate.py Projet : teaguetomesh/hamiltonian-generator

from test_set_generator import gen_multiple_AS
from util_funcs import get_geometry

name = 'Nitrate'
multiplicity = 1
charge = -1
description = 'NIST'
occupied_num = 20
active_num = 20
geometry = get_geometry('NIST_3D_sdf/nitrate.sdf')
gen_multiple_AS(name, charge, multiplicity, description, geometry,
                occupied_num)