Exemplos de get_ase_atom em Python

Exemplo n.º 1

Arquivo: pyscf_gaas.py Projeto: nmardirossian/pbcdft_pyscf_benchmarks

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice, pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('gaas')
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a = ase_atom.cell
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.verbose = 4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf = True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

end = time.time()

Exemplo n.º 2

Arquivo: pyscf_cds.py Projeto: nmardirossian/pbcdft_pyscf_benchmarks

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice, pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('cds')
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a = ase_atom.cell
cell.basis = 'gth-dzvp-molopt'
cell.pseudo = 'gth-pade'
cell.verbose = 4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf = True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

end = time.time()

Exemplo n.º 3

Arquivo: pyscf_sic.py Projeto: nmardirossian/pbcdft_pyscf_benchmarks

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice, pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('sic')
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a = ase_atom.cell
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.verbose = 4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf = True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

end = time.time()

Exemplo n.º 4

Arquivo: pyscf_licl.py Projeto: nmardirossian/pbcdft_pyscf_benchmarks

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice,pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('licl')
cell.atom=pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a=ase_atom.cell
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.verbose=4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf=True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

Exemplo n.º 5

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice, pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('mgo')
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a = ase_atom.cell
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.verbose = 4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf = True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

end = time.time()

Exemplo n.º 6

Arquivo: pyscf_lif.py Projeto: nmardirossian/pbcdft_pyscf_benchmarks

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice, pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('lif')
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a = ase_atom.cell
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.verbose = 4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf = True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

end = time.time()

Exemplo n.º 7

Arquivo: pyscf_alp.py Projeto: nmardirossian/pbcdft_pyscf_benchmarks

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice,pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('alp')
cell.atom=pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a=ase_atom.cell
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.verbose=4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf=True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

Exemplo n.º 8

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice, pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('bn')
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a = ase_atom.cell
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.verbose = 4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf = True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

end = time.time()

Exemplo n.º 9

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice, pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('ge')
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a = ase_atom.cell
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.verbose = 4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf = True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

end = time.time()

Exemplo n.º 10

Arquivo: pyscf_zns.py Projeto: nmardirossian/pbcdft_pyscf_benchmarks

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice, pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('zns')
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a = ase_atom.cell
cell.basis = 'gth-dzvp-molopt'
cell.pseudo = 'gth-pade'
cell.verbose = 4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf = True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

end = time.time()

Exemplo n.º 11

#!/usr/bin/env python

from pyscf.pbc import gto, scf, dft
import numpy
import time
from pyscf.pbc.tools import lattice, pyscf_ase
import ase

cell = gto.Cell()
ase_atom = lattice.get_ase_atom('gan')
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.a = ase_atom.cell
cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.verbose = 4
cell.build()

#mf = scf.RHF(cell)
#ehf = mf.kernel()
#print("HF energy (per unit cell) = %.17g" % ehf)

start = time.time()

mf = dft.RKS(cell)
mf = mf.newton()
mf.xc = 'lda'
mf.direct_scf = True
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)

end = time.time()