"""Module to prepare input files."""
[docs]def get_Zeff():
"""Get valence electrons."""
return dict(
Ag=19,
Al=3,
Ar=8,
As=5,
Au=19,
B=3,
Be=2,
Bi=5,
Br=7,
C=4,
Ca=10,
Cl=7,
Co=17,
Cr=14,
Cu=19,
F=7,
Fe=16,
Ga=3,
Ge=4,
H=1,
He=2,
I=7,
Ir=17,
K=9,
Kr=8,
Li=1,
Mg=2,
Mn=15,
Mo=14,
N=5,
Na=1,
Ne=8,
Ni=18,
O=6,
P=5,
Pd=18,
S=6,
Sc=11,
Se=6,
Si=4,
Tb=19,
Te=6,
Ti=12,
V=13,
W=14,
Zn=20,
)
[docs]def get_pseudo_dft_dict():
"""Get PSPs for DFT."""
return {
"Ag": "Ag.ccECP.AREP.upf", # Ag.ccECP.SOREP.upf
"Al": "Al.ccECP.upf",
"Ar": "Ar.ccECP.upf",
"As": "As.ccECP.upf",
"Au": "Au.ccECP.AREP.upf", # Au.ccECP.SOREP.upf
"B": "B.ccECP.upf",
"Be": "Be.ccECP.upf",
"Bi": "Bi.ccECP.AREP.upf", # Bi.ccECP.SOREP.upf
"Br": "Br.ccECP.upf",
"C": "C.ccECP.upf",
"Ca": "Ca.ccECP.upf",
"Cl": "Cl.ccECP.upf",
"Co": "Co.ccECP-soft.upf", # Co.opt.upf
"Cr": "Cr.ccECP.upf", # Cr.opt.upf
"Cu": "Cu.ccECP-soft.upf", # Cu.opt.upf
"F": "F.ccECP.upf",
"Fe": "Fe.ccECP-soft.upf", # Fe.opt.upf
"Ga": "Ga.ccECP.upf",
"Ge": "Ge.ccECP.upf",
"H": "H.ccECP.upf",
"He": "He.ccECP.upf",
"I": "I.ccECP.AREP.upf", # I.ccECP.SOREP.upf
"Ir": "Ir.ccECP.AREP.upf", # Ir.ccECP.SOREP.upf
"K": "K.ccECP.upf",
"Kr": "Kr.ccECP.upf",
"Li": "Li.ccECP.upf",
"Mg": "Mg.ccECP.upf",
"Mn": "Mn.ccECP.upf", # Mn.opt.upf
"Mo": "Mo.ccECP.AREP.upf", # Mo.ccECP.SOREP.upf
"N": "N.ccECP.upf",
"Na": "Na.ccECP.upf",
"Ne": "Ne.ccECP.upf",
"Ni": "Ni.ccECP-soft.upf", # Ni.opt.upf
"O": "O.ccECP.upf",
"P": "P.ccECP.upf",
"Pd": "Pd.ccECP.AREP.upf", # Pd.ccECP.SOREP.upf
"S": "S.ccECP.upf",
"Sc": "Sc.ccECP-soft.upf", # Sc.opt.upf
"Se": "Se.ccECP.upf",
"Si": "Si.ccECP.upf",
"Tb": "Tb.ccECP.AREP.upf", # Tb.ccECP.SOREP.upf
"Te": "Te.ccECP.AREP.upf", # Te.ccECP.SOREP.upf
"Ti": "Ti.ccECP-soft.upf", # Ti.opt.upf
"V": "V.ccECP-soft.upf", # V.opt.upf
"W": "W.ccECP.AREP.upf", # W.ccECP.SOREP.upf
"Zn": "Zn.ccECP-soft.upf", # Zn.opt.upf
}
[docs]def get_pseudo_qmc_dict():
"""Get PSPs for QMC."""
return {
"Ag": "Ag.ccECP.AREP.xml", # Ag.ccECP.SOREP.xml
"Al": "Al.ccECP.xml",
"Ar": "Ar.ccECP.xml",
"As": "As.ccECP.upf",
"Au": "Au.ccECP.AREP.xml", # Au.ccECP.SOREP.xml
"B": "B.ccECP.xml",
"Be": "Be.ccECP.xml",
"Bi": "Bi.ccECP.AREP.xml", # Bi.ccECP.SOREP.xml
"Br": "Br.ccECP.xml",
"C": "C.ccECP.xml",
"Ca": "Ca.ccECP.xml",
"Cl": "Cl.ccECP.xml",
"Co": "Co.ccECP-soft.xml", # Co.opt.xml
"Cr": "Cr.ccECP.xml", # Cr.opt.xml
"Cu": "Cu.ccECP-soft.xml", # Cu.opt.xml
"F": "F.ccECP.xml",
"Fe": "Fe.ccECP-soft.xml", # Fe.opt.xml
"Ga": "Ga.ccECP.xml",
"Ge": "Ge.ccECP.xml",
"H": "H.ccECP.xml",
"He": "He.ccECP.xml",
"I": "I.ccECP.AREP.xml", # I.ccECP.SOREP.xml
"Ir": "Ir.ccECP.AREP.xml", # Ir.ccECP.SOREP.xml
"K": "K.ccECP.xml",
"Kr": "Kr.ccECP.xml",
"Li": "Li.ccECP.xml",
"Mg": "Mg.ccECP.xml",
"Mn": "Mn.ccECP.xml", # Mn.opt.xml
"Mo": "Mo.ccECP.AREP.xml", # Mo.ccECP.SOREP.xml
"N": "N.ccECP.xml",
"Na": "Na.ccECP.xml",
"Ne": "Ne.ccECP.xml",
"Ni": "Ni.ccECP-soft.xml", # Ni.opt.xml
"O": "O.ccECP.xml",
"P": "P.ccECP.upf",
"Pd": "Pd.ccECP.AREP.xml", # Pd.ccECP.SOREP.xml
"S": "S.ccECP.xml",
"Sc": "Sc.ccECP-soft.xml", # Sc.opt.xml
"Se": "Se.ccECP.xml",
"Si": "Si.ccECP.xml",
"Tb": "Tb.ccECP.AREP.xml", # Tb.ccECP.SOREP.xml
"Te": "Te.ccECP.AREP.xml", # Te.ccECP.SOREP.xml
"Ti": "Ti.ccECP-soft.xml", # Ti.opt.xml
"V": "V.ccECP-soft.xml", # V.opt.xml
"W": "W.ccECP.AREP.xml", # W.ccECP.SOREP.xml
"Zn": "Zn.ccECP-soft.xml", # Zn.opt.xml
}