#!/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()
#!/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()
#!/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()
#!/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)
#!/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()
#!/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()
#!/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)
#!/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()
#!/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()
#!/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()
#!/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()