abs_kpts = cell.get_abs_kpts(scaled_kpts)
kmf = pbchf.KRHF(cell, abs_kpts, exxdiv=exxdiv)
kmf.verbose = 7
print kmf.scf()
return kmf
def run_kdft(cell, nmp=[1, 1, 1], gamma=False):
"""Run a k-point-sampling DFT (LDA) calculation."""
scaled_kpts = ase.dft.kpoints.monkhorst_pack(nmp)
if gamma:
for i in range(3):
if nmp[i] % 2 == 0:
scaled_kpts[:, i] += 0.5 / nmp[i]
abs_kpts = cell.get_abs_kpts(scaled_kpts)
kmf = pbcdft.KRKS(cell, abs_kpts)
kmf.xc = 'lda,vwn'
kmf.verbose = 7
print kmf.scf()
return kmf
if __name__ == '__main__':
from helpers import get_ase_diamond_primitive, build_cell
ase_atom = get_ase_diamond_primitive()
cell = build_cell(ase_atom)
run_hf(cell)
run_dft(cell)
run_khf(cell)
run_kdft(cell)
return e,c
if __name__ == '__main__':
import sys
from helpers import get_ase_diamond_primitive, build_cell
from scf import run_khf
args = sys.argv[1:]
if len(args) != 6:
print 'usage: atom basis ke nkx nky nkz'
sys.exit(1)
atom = args[0]
bas = args[1]
ke = float(args[2])
nmp = np.array([int(nk) for nk in args[3:6]])
assert atom in ['C','Si']
ase_atom = get_ase_diamond_primitive(atom=atom)
cell = build_cell(ase_atom, ke=ke, basis=bas, incore_anyway=True)
nmp = nmp
mf = run_khf(cell, nmp=nmp)
cc = run_krccsd(mf)
print "KRCCSD E =", cc.ecc
print "%0.4f %0.8f %0.8f %0.8f"%(
np.prod(nmp)**(1./3), mf.e_tot, cc.emp2, cc.ecc)
e, c = cc.eeccsd(nroots)
return e
def print_with_degeneracy(energies, dec=7):
# numpy 1.9.0 only
es, ns = np.unique(energies.round(decimals=dec), return_counts=True)
for e, n in zip(es, ns):
print e, "( x", n, ")"
if __name__ == '__main__':
from helpers import get_ase_diamond_primitive, build_cell
from scf import run_hf
ase_atom = get_ase_diamond_primitive()
cell = build_cell(ase_atom, incore_anyway=True)
mf = run_hf(cell)
cc = run_ccsd(mf)
print "CCSD E =", cc.ecc
eip = run_ipccsd(cc)
print "IP-CCSD E ="
print_with_degeneracy(eip)
eea = run_eaccsd(cc)
print "EA-CCSD E ="
print_with_degeneracy(eea)
print "Bandgap =", (eip[0] + eea[0]) * 27.211, "eV"
def run_eeccsd(cc, nroots=4):
e,c = cc.eeccsd(nroots)
return e
def print_with_degeneracy(energies, dec=7):
# numpy 1.9.0 only
es, ns = np.unique(energies.round(decimals=dec), return_counts=True)
for e,n in zip(es,ns):
print e, "( x", n, ")"
if __name__ == '__main__':
from helpers import get_ase_diamond_primitive, build_cell
from scf import run_hf
ase_atom = get_ase_diamond_primitive()
cell = build_cell(ase_atom, incore_anyway=True)
mf = run_hf(cell)
cc = run_ccsd(mf)
print "CCSD E =", cc.ecc
eip = run_ipccsd(cc)
print "IP-CCSD E ="
print_with_degeneracy(eip)
eea = run_eaccsd(cc)
print "EA-CCSD E ="
print_with_degeneracy(eea)
print "Bandgap =", (eip[0]+eea[0])*27.211, "eV"
e, c = cc.eaccsd(nroots)
return e, c
if __name__ == '__main__':
import sys
from helpers import get_ase_diamond_primitive, build_cell
from scf import run_khf
args = sys.argv[1:]
if len(args) != 6:
print 'usage: atom basis ke nkx nky nkz'
sys.exit(1)
atom = args[0]
bas = args[1]
ke = float(args[2])
nmp = np.array([int(nk) for nk in args[3:6]])
assert atom in ['C', 'Si']
ase_atom = get_ase_diamond_primitive(atom=atom)
cell = build_cell(ase_atom, ke=ke, basis=bas, incore_anyway=True)
nmp = nmp
mf = run_khf(cell, nmp=nmp)
cc = run_krccsd(mf)
print "KRCCSD E =", cc.ecc
print "%0.4f %0.8f %0.8f %0.8f" % (np.prod(nmp)
**(1. / 3), mf.e_tot, cc.emp2, cc.ecc)
print "After shifting back"
print scaled_kpts
abs_kpts = cell.get_abs_kpts(scaled_kpts)
kmf = pbchf.KRHF(cell, abs_kpts, exxdiv=exxdiv)
kmf.verbose = 7
print kmf.scf()
return kmf
def run_kdft(cell, nmp=[1,1,1], gamma=False):
"""Run a k-point-sampling DFT (LDA) calculation."""
scaled_kpts = ase.dft.kpoints.monkhorst_pack(nmp)
if gamma:
for i in range(3):
if nmp[i] % 2 == 0:
scaled_kpts[:,i] += 0.5/nmp[i]
abs_kpts = cell.get_abs_kpts(scaled_kpts)
kmf = pbcdft.KRKS(cell, abs_kpts)
kmf.xc = 'lda,vwn'
kmf.verbose = 7
print kmf.scf()
return kmf
if __name__ == '__main__':
from helpers import get_ase_diamond_primitive, build_cell
ase_atom = get_ase_diamond_primitive()
cell = build_cell(ase_atom)
run_hf(cell)
run_dft(cell)
run_khf(cell)
run_kdft(cell)
