import os
import dpdata
import numpy as np
import scipy.constants as pc
from pymatgen.io.vasp.inputs import Incar
[docs]
class NBandsEsti:
def __init__(self, test_list):
if isinstance(test_list, list):
ele_t = []
vol = []
d_nbd = []
nbd = []
for ii in test_list:
res = NBandsEsti._get_res(ii)
ele_t.append(res["ele_temp"])
vol.append(res["vol"])
d_nbd.append(NBandsEsti._get_default_nbands(res))
nbd.append(res["nbands"])
ele_t = np.array(ele_t)
vol = np.array(vol)
d_nbd = np.array(d_nbd)
nbd = np.array(nbd)
alpha = (nbd - d_nbd) / vol / ele_t**1.5
self.err = np.std(alpha)
self.pref = np.average(alpha)
# print(np.average(alpha), np.std(alpha), self.err/self.pref)
# print((ele_t), vol, d_nbd, nbd, alpha)
elif isinstance(test_list, str):
with open(test_list) as fp:
self.pref = float(fp.readline())
self.err = float(fp.readline())
else:
raise RuntimeError("unknown input type " + type(test_list))
[docs]
def save(self, fname):
with open(fname, "w") as fp:
fp.write(str(self.pref) + "\n")
fp.write(str(self.err) + "\n")
[docs]
def predict(self, target_dir, tolerance=0.5):
res = NBandsEsti._get_res(target_dir)
ele_t = res["ele_temp"]
vol = res["vol"]
d_nbd = NBandsEsti._get_default_nbands(res)
nbd = res["nbands"]
esti = (self.pref + tolerance * self.err) * ele_t**1.5 * vol + d_nbd
return int(esti) + 1
@classmethod
def _get_res(self, res_dir):
res = {}
sys = dpdata.System(os.path.join(res_dir, "POSCAR"))
res["natoms"] = sys["atom_numbs"]
res["vol"] = np.linalg.det(sys["cells"][0])
res["nvalence"] = self._get_potcar_nvalence(os.path.join(res_dir, "POTCAR"))
res["ele_temp"] = (
self._get_incar_ele_temp(os.path.join(res_dir, "INCAR"))
* pc.electron_volt
/ pc.Boltzmann
)
res["nbands"] = self._get_incar_nbands(os.path.join(res_dir, "INCAR"))
return res
@classmethod
def _get_default_nbands(self, res):
ret = 0
for ii, jj in zip(res["natoms"], res["nvalence"]):
ret += ii * jj // 2 + ii // 2 + 2
return ret
@classmethod
def _get_potcar_nvalence(self, fname):
with open(fname) as fp:
pot_str = fp.read().split("\n")
head_idx = []
for idx, ii in enumerate(pot_str):
if ("PAW_" in ii) and ("TITEL" not in ii):
head_idx.append(idx)
res = []
for ii in head_idx:
res.append(float(pot_str[ii + 1]))
return res
@classmethod
def _get_incar_ele_temp(self, fname):
incar = Incar.from_file(fname)
return incar["SIGMA"]
@classmethod
def _get_incar_nbands(self, fname):
incar = Incar.from_file(fname)
return incar.get("NBANDS")